 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.29  20:38:10
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.209  0.209  0.418-  47 2.01  41 2.10  31 2.10  53 2.40  49 2.40
   2  0.791  0.791  0.582-  48 2.01  42 2.10  32 2.10  54 2.40  50 2.40
   3  0.500  0.209  0.291-  43 2.01  39 2.10  33 2.10  51 2.40  49 2.40
   4  0.500  0.791  0.709-  44 2.01  40 2.10  34 2.10  50 2.40  52 2.40
   5  0.791  0.082  0.291-  45 2.01  35 2.10  37 2.10  53 2.40  51 2.40
   6  0.209  0.918  0.709-  46 2.01  36 2.10  38 2.10  54 2.40  52 2.40
   7  0.266  0.077  0.577-  25 1.09
   8  0.734  0.923  0.423-  26 1.09
   9  0.311  0.500  0.577-  27 1.09
  10  0.689  0.500  0.423-  28 1.09
  11  0.310  0.077  1.000-  29 1.09
  12  0.689  0.923  0.000-  30 1.09
  13  0.435  0.069  0.475-  31 1.38  25 1.40  19 1.44
  14  0.565  0.931  0.525-  32 1.38  26 1.40  20 1.44
  15  0.134  0.594  0.569-  34 1.38  27 1.40  24 1.44
  16  0.866  0.407  0.431-  33 1.38  28 1.40  23 1.44
  17  0.960  0.025  0.094-  35 1.38  30 1.40  21 1.44
  18  0.040  0.975  0.906-  36 1.38  29 1.40  22 1.44
  19  0.565  0.025  0.431-  37 1.38  26 1.40  13 1.44
  20  0.435  0.975  0.569-  38 1.38  25 1.40  14 1.44
  21  0.134  0.069  0.093-  39 1.38  29 1.40  17 1.44
  22  0.866  0.931  0.907-  40 1.38  30 1.40  18 1.44
  23  0.040  0.406  0.475-  41 1.38  27 1.40  16 1.44
  24  0.960  0.594  0.525-  42 1.38  28 1.40  15 1.44
  25  0.367  0.045  0.545-   7 1.09  13 1.40  20 1.40
  26  0.633  0.955  0.455-   8 1.09  19 1.40  14 1.40
  27  0.179  0.500  0.545-   9 1.09  23 1.40  15 1.40
  28  0.822  0.500  0.455-  10 1.09  24 1.40  16 1.40
  29  0.179  0.045  1.000-  11 1.09  18 1.40  21 1.40
  30  0.822  0.955  0.000-  12 1.09  17 1.40  22 1.40
  31  0.399  0.133  0.434-  43 1.33  13 1.38   1 2.10
  32  0.601  0.867  0.566-  44 1.33  14 1.38   2 2.10
  33  0.766  0.301  0.367-  45 1.33  16 1.38   3 2.10
  34  0.234  0.699  0.633-  46 1.33  15 1.38   4 2.10
  35  0.964  0.066  0.199-  47 1.33  17 1.38   5 2.10
  36  0.036  0.934  0.801-  48 1.33  18 1.38   6 2.10
  37  0.601  0.066  0.367-  43 1.33  19 1.38   5 2.10
  38  0.399  0.934  0.633-  44 1.33  20 1.38   6 2.10
  39  0.234  0.133  0.199-  47 1.33  21 1.38   3 2.10
  40  0.766  0.867  0.801-  48 1.33  22 1.38   4 2.10
  41  0.036  0.301  0.434-  45 1.33  23 1.38   1 2.10
  42  0.964  0.699  0.566-  46 1.33  24 1.38   2 2.10
  43  0.500  0.129  0.371-  37 1.33  31 1.33   3 2.01
  44  0.500  0.871  0.629-  38 1.33  32 1.33   4 2.01
  45  0.871  0.243  0.371-  41 1.33  33 1.33   5 2.01
  46  0.129  0.757  0.629-  42 1.33  34 1.33   6 2.01
  47  0.129  0.129  0.257-  35 1.33  39 1.33   1 2.01
  48  0.871  0.871  0.743-  40 1.33  36 1.33   2 2.01
  49  0.425  0.350  0.425-   1 2.40   3 2.40
  50  0.575  0.650  0.575-   2 2.40   4 2.40
  51  0.575  0.075  0.150-   5 2.40   3 2.40
  52  0.425  0.925  0.850-   6 2.40   4 2.40
  53  0.000  0.075  0.425-   1 2.40   5 2.40
  54  1.000  0.925  0.575-   6 2.40   2 2.40
 

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     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333 -0.000000  0.000000      2.000000
 -0.000000  0.500000  0.000000      1.000000
  0.333333  0.500000  0.000000      2.000000
  0.000000 -0.000000  0.500000      1.000000
  0.333333 -0.000000  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.333333  0.500000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.041805  0.013305 -0.000080      2.000000
  0.000002  0.039910 -0.000004      1.000000
  0.041807  0.053216 -0.000084      2.000000
  0.006419  0.019952  0.033964      1.000000
  0.048225  0.033258  0.033884      2.000000
  0.006421  0.059863  0.033960      1.000000
  0.048226  0.073168  0.033880      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    170
   number of dos      NEDOS =    301   number of ions     NIONS =     54
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 752640
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18436
   dimension x,y,z NGX =    60 NGY =  112 NGZ =  112
   dimension x,y,z NGXF=   120 NGYF=  224 NGZF=  224
   support grid    NGXF=   120 NGYF=  224 NGZF=  224
   ions per type =               6   6  18  18   6
 NGX,Y,Z   is equivalent  to a cutoff of  12.30, 12.65, 12.65 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.59, 25.31, 25.31 a.u.


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

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  15.08 27.36 27.36*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.150E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  55.85  1.00 12.01 14.00 35.45
  Ionic Valenz
   ZVAL   =   8.00  1.00  4.00  5.00  7.00
  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 =     258.0000    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 =  0.15E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.22       183.70
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.916602  1.732126 11.431050  0.840158
  Thomas-Fermi vector in A             =   2.041476
 
 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           41
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     1469.95
      direct lattice vectors                 reciprocal lattice vectors
     7.970700775 -0.000450881 -1.506253382     0.125416225  0.039916441 -0.000240857
    -3.999851111 12.527564116 -6.603299940     0.000003041  0.079820837 -0.000007801
     0.027802665  0.001437141 14.715232700     0.012838988  0.039904581  0.067928637

  length of vectors
     8.111773561 14.715374331 14.715259035     0.131615386  0.079820837  0.079821769


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1469.95
      direct lattice vectors                 reciprocal lattice vectors
     7.970700775 -0.000450881 -1.506253382     0.125416225  0.039916441 -0.000240857
    -3.999851111 12.527564116 -6.603299940     0.000003041  0.079820837 -0.000007801
     0.027802665  0.001437141 14.715232700     0.012838988  0.039904581  0.067928637

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.083
   0.04180541  0.01330548 -0.00008029       0.167
   0.00000152  0.03991042 -0.00000390       0.083
   0.04180693  0.05321590 -0.00008419       0.167
   0.00641949  0.01995229  0.03396432       0.083
   0.04822490  0.03325777  0.03388403       0.167
   0.00642101  0.05986271  0.03396042       0.083
   0.04822642  0.07316819  0.03388013       0.167
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.083
   0.33333333 -0.00000000  0.00000000       0.167
  -0.00000000  0.50000000  0.00000000       0.083
   0.33333333  0.50000000  0.00000000       0.167
   0.00000000 -0.00000000  0.50000000       0.083
   0.33333333 -0.00000000  0.50000000       0.167
   0.00000000  0.50000000  0.50000000       0.083
   0.33333333  0.50000000  0.50000000       0.167
 
 position of ions in fractional coordinates (direct lattice) 
   0.20874784  0.20878393  0.41751634
   0.79125520  0.79121524  0.58248704
   0.49999616  0.20880172  0.29119494
   0.50000366  0.79119346  0.70879884
   0.79125635  0.08248916  0.29122089
   0.20874078  0.91751320  0.70877924
   0.26634533  0.07685461  0.57685310
   0.73364552  0.92314775  0.42314910
   0.31051572  0.49994484  0.57681528
   0.68949709  0.50004874  0.42317980
   0.31049586  0.07681804  0.99994464
   0.68948759  0.92317953  0.00004991
   0.43481449  0.06863132  0.47509368
   0.56518421  0.93137424  0.52491484
   0.13382423  0.59350030  0.56864977
   0.86618824  0.40650765  0.43135444
   0.95976032  0.02492171  0.09354373
   0.04025251  0.97508704  0.90646903
   0.56518493  0.02491425  0.43137395
   0.43482017  0.97508652  0.56862900
   0.13381376  0.06865229  0.09349897
   0.86617945  0.93135726  0.90650262
   0.04024942  0.40647131  0.47508578
   0.95976408  0.59354622  0.52492079
   0.36667667  0.04518610  0.54518644
   0.63332239  0.95482265  0.45481675
   0.17851508  0.49996048  0.54517099
   0.82150907  0.50004827  0.45483545
   0.17850894  0.04517745  0.99996516
   0.82150259  0.95483370  0.00004515
   0.39868876  0.13296804  0.43425981
   0.60130428  0.86702873  0.56575098
   0.76572787  0.30134173  0.36702580
   0.23428875  0.69864946  0.63297199
   0.96439636  0.06576453  0.19866884
   0.03558142  0.93422666  0.80131546
   0.60131419  0.06574492  0.36703021
   0.39869024  0.93424947  0.63296641
   0.23428054  0.13297319  0.19864502
   0.76571356  0.86701800  0.80133551
   0.03558953  0.30132530  0.43423290
   0.96439807  0.69867307  0.56576786
   0.49999477  0.12863568  0.37136204
   0.49999048  0.87135551  0.62863730
   0.87137343  0.24277179  0.37133726
   0.12862131  0.75720822  0.62865124
   0.12861831  0.12865457  0.25720670
   0.87135921  0.87133104  0.74276691
   0.42474966  0.34959080  0.42473290
   0.57526903  0.65041715  0.57528621
   0.57524978  0.07527666  0.15040308
   0.42473265  0.92471373  0.84957386
   0.00000837  0.07522209  0.42479495
   0.99999907  0.92478347  0.57522601
 
 position of ions in cartesian coordinates  (Angst):
   0.84037000  2.61606000  4.45076000
   3.15831000  9.91248000  2.15497000
   3.15824000  2.61597000  2.15310000
   0.84043000  9.91252000  4.45252000
   5.98502000  1.03345000  2.54885000
  -1.98640000 11.49513000  4.05682000
   1.83159000  0.96351000  7.57985000
   2.16698000 11.56507000 -0.97414000
   0.49136000  6.26378000  4.71897000
   3.50742000  6.26469000  1.88666000
   2.19541000  0.96364000 13.73948000
   1.80312000 11.56488000 -7.13384000
   3.20447000  0.86027000  5.88298000
   0.79415000 11.66835000  0.72279000
  -1.29143000  7.43587000  4.24718000
   5.29015000  5.09278000  2.35849000
   7.55288000  0.31191000 -0.23369000
  -3.55416000 12.21675000  6.83948000
   4.41726000  0.31248000  5.33194000
  -0.41857000 12.21608000  1.27377000
   0.79459000  0.86012000  0.72097000
   3.20397000 11.66855000  5.88468000
  -1.29180000  5.09276000  4.24632000
   5.29049000  7.43601000  2.35932000
   2.75709000  0.56669000  7.17186000
   1.24152000 11.96197000 -0.56619000
  -0.56172000  6.26399000  4.45204000
   4.56053000  6.26467000  2.15364000
   1.26994000  0.56732000 14.14752000
   2.72876000 11.96137000 -7.54178000
   2.65805000  1.66621000  4.91168000
   1.34056000 10.86230000  1.69419000
   4.90827000  3.77526000  2.25764000
  -0.90945000  8.75318000  4.34804000
   7.42939000  0.82372000  1.03657000
  -3.43088000 11.70472000  5.56897000
   4.54013000  0.82388000  4.06107000
  -0.54142000 11.70460000  2.54459000
   1.34103000  1.66601000  1.69216000
   2.65761000 10.86243000  4.91330000
  -0.90951000  3.77548000  4.34649000
   4.90807000  8.75305000  2.25923000
   3.48111000  1.61180000  3.86214000
   0.51746000 10.91664000  2.74361000
   5.98473000  3.04148000  2.54871000
  -1.98604000  9.48682000  4.05694000
   0.51773000  1.61204000  2.74158000
   3.48080000 10.91633000  3.86384000
   1.99905000  4.37994000  3.30181000
   1.99972000  8.14871000  3.30407000
   4.28823000  0.94299000  0.84967000
  -0.28968000 11.58544000  5.75576000
  -0.28900000  0.94296000  5.75423000
   4.28769000 11.58566000  0.85171000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   39551
 k-point  2 :   0.3333-0.0000 0.0000  plane waves:   39614
 k-point  3 :  -0.0000 0.5000 0.0000  plane waves:   39554
 k-point  4 :   0.3333 0.5000 0.0000  plane waves:   39576
 k-point  5 :   0.0000-0.0000 0.5000  plane waves:   39554
 k-point  6 :   0.3333-0.0000 0.5000  plane waves:   39576
 k-point  7 :   0.0000 0.5000 0.5000  plane waves:   39550
 k-point  8 :   0.3333 0.5000 0.5000  plane waves:   39600

 maximum and minimum number of plane-waves per node :      3994     3920

 maximum number of plane-waves:     39614
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   27   IZMAX=   27
   IXMIN=  -15   IYMIN=  -27   IZMIN=  -27

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

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


 total amount of memory used by VASP on root node   130945. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      26297. kBytes
   fftplans  :       5290. kBytes
   grid      :      16558. kBytes
   one-center:        186. kBytes
   wavefun   :      52614. kBytes
 
     INWAV:  cpu time    6.1397: real time    6.1415
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 55   NGZ = 55
  (NGX  =120   NGY  =224   NGZ  =224)
  gives a total of  93775 points

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


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


 Maximum index for augmentation-charges          751 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0051: real time    0.0069


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


    POTLOK:  cpu time    0.2157: real time    0.2244
    SETDIJ:  cpu time    0.0254: real time    0.0303
    TRIAL :  cpu time    4.9061: real time    4.9702
    CORREC:  cpu time    1.6028: real time    1.6063
    CHARGE:  cpu time    0.2813: real time    0.2813
    --------------------------------------------
      LOOP:  cpu time    7.0481: real time    7.1298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3946303E+03  (-0.8494512E-08)
 number of electron     258.0000011 magnetization      23.9999993
 augmentation part       25.2289489 magnetization      16.0946739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       258.27996105
  Ewald energy   TEWEN  =     10801.51723789
  -Hartree energ DENC   =    -23241.84163776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.78324268
  PAW double counting   =     24038.04510064   -24135.44931970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2410.43341531
  atomic energy  EATOM  =     13509.46857683
  ---------------------------------------------------
  free energy    TOTEN  =      -394.63025367 eV

  energy without entropy =     -394.63025367  energy(sigma->0) =     -394.63025367


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




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


    POTLOK:  cpu time    0.2114: real time    0.2116
    SETDIJ:  cpu time    0.0132: real time    0.0132
    TRIAL :  cpu time    4.8502: real time    4.8512
    CORREC:  cpu time    1.5949: real time    1.5953
    CHARGE:  cpu time    0.2799: real time    0.2799
    --------------------------------------------
      LOOP:  cpu time    6.9508: real time    6.9533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7414201E-08  (-0.1427610E-07)
 number of electron     258.0000011 magnetization      23.9999993
 augmentation part       25.2289658 magnetization      16.0946814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       258.27996105
  Ewald energy   TEWEN  =     10801.51723789
  -Hartree energ DENC   =    -23241.84240436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.78325264
  PAW double counting   =     24038.04784758   -24135.45220212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2410.43252319
  atomic energy  EATOM  =     13509.46857683
  ---------------------------------------------------
  free energy    TOTEN  =      -394.63025368 eV

  energy without entropy =     -394.63025368  energy(sigma->0) =     -394.63025368


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


  average scaling for gradient   1.0059


 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.5201  0.6991  0.7089  0.9406
  (the norm of the test charge is              1.0000)
       1 -51.4602       2 -51.4598       3 -51.4598       4 -51.4599       5 -51.4598
       6 -51.4602       7 -39.5314       8 -39.5316       9 -39.5322      10 -39.5316
      11 -39.5328      12 -39.5312      13 -57.1331      14 -57.1330      15 -57.1330
      16 -57.1328      17 -57.1327      18 -57.1326      19 -57.1330      20 -57.1330
      21 -57.1330      22 -57.1329      23 -57.1325      24 -57.1327      25 -56.3339
      26 -56.3339      27 -56.3333      28 -56.3333      29 -56.3332      30 -56.3333
      31 -71.8825      32 -71.8824      33 -71.8823      34 -71.8829      35 -71.8835
      36 -71.8825      37 -71.8825      38 -71.8824      39 -71.8829      40 -71.8826
      41 -71.8825      42 -71.8836      43 -72.7499      44 -72.7504      45 -72.7502
      46 -72.7497      47 -72.7496      48 -72.7502      49 -96.9067      50 -96.9070
      51 -96.9066      52 -96.9069      53 -96.9076      54 -96.9080
 
 
 
 E-fermi :  -1.3129     XC(G=0):  -4.8161     alpha+bet : -3.8049


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8360      1.00000
      2     -24.8089      1.00000
      3     -24.7591      1.00000
      4     -24.7587      1.00000
      5     -24.7304      1.00000
      6     -24.7301      1.00000
      7     -19.7131      1.00000
      8     -19.7123      1.00000
      9     -19.6354      1.00000
     10     -19.6210      1.00000
     11     -19.6203      1.00000
     12     -19.5349      1.00000
     13     -18.9913      1.00000
     14     -18.9605      1.00000
     15     -18.9600      1.00000
     16     -17.1590      1.00000
     17     -17.1064      1.00000
     18     -17.1062      1.00000
     19     -16.7319      1.00000
     20     -16.6537      1.00000
     21     -16.6061      1.00000
     22     -16.6055      1.00000
     23     -16.5098      1.00000
     24     -16.5092      1.00000
     25     -15.9935      1.00000
     26     -15.9931      1.00000
     27     -15.9682      1.00000
     28     -14.7132      1.00000
     29     -14.6454      1.00000
     30     -14.6451      1.00000
     31     -13.1716      1.00000
     32     -13.1712      1.00000
     33     -13.0444      1.00000
     34     -12.1942      1.00000
     35     -12.1520      1.00000
     36     -12.1513      1.00000
     37     -11.4852      1.00000
     38     -11.4839      1.00000
     39     -11.4834      1.00000
     40     -11.4057      1.00000
     41     -11.4051      1.00000
     42     -11.2651      1.00000
     43     -10.6871      1.00000
     44     -10.3168      1.00000
     45     -10.3164      1.00000
     46      -9.7791      1.00000
     47      -9.2939      1.00000
     48      -9.2936      1.00000
     49      -9.1934      1.00000
     50      -9.1931      1.00000
     51      -8.9896      1.00000
     52      -8.9894      1.00000
     53      -8.9299      1.00000
     54      -8.5803      1.00000
     55      -8.4074      1.00000
     56      -8.4070      1.00000
     57      -8.3752      1.00000
     58      -8.2011      1.00000
     59      -8.2011      1.00000
     60      -8.0921      1.00000
     61      -7.6164      1.00000
     62      -7.4303      1.00000
     63      -7.4301      1.00000
     64      -7.3737      1.00000
     65      -7.2363      1.00000
     66      -7.2358      1.00000
     67      -7.0067      1.00000
     68      -7.0059      1.00000
     69      -6.9461      1.00000
     70      -6.9458      1.00000
     71      -6.6126      1.00000
     72      -6.5885      1.00000
     73      -6.4428      1.00000
     74      -6.4427      1.00000
     75      -6.4282      1.00000
     76      -6.4279      1.00000
     77      -6.2806      1.00000
     78      -6.1807      1.00000
     79      -6.1715      1.00000
     80      -6.1629      1.00000
     81      -6.1627      1.00000
     82      -5.9430      1.00000
     83      -5.9032      1.00000
     84      -5.9028      1.00000
     85      -5.8823      1.00000
     86      -5.7656      1.00000
     87      -5.7647      1.00000
     88      -5.6430      1.00000
     89      -5.6008      1.00000
     90      -5.6008      1.00000
     91      -5.4604      1.00000
     92      -5.4494      1.00000
     93      -5.4482      1.00000
     94      -5.3399      1.00000
     95      -5.2730      1.00000
     96      -5.2390      1.00000
     97      -5.2386      1.00000
     98      -5.0754      1.00000
     99      -5.0753      1.00000
    100      -4.8782      1.00000
    101      -4.8472      1.00000
    102      -4.8470      1.00000
    103      -4.7063      1.00000
    104      -4.7060      1.00000
    105      -4.6572      1.00000
    106      -4.6496      1.00000
    107      -4.6114      1.00000
    108      -4.6110      1.00000
    109      -4.3481      1.00000
    110      -4.3253      1.00000
    111      -4.3239      1.00000
    112      -4.1897      1.00000
    113      -4.1881      1.00000
    114      -3.9167      1.00000
    115      -3.8802      1.00000
    116      -3.8367      1.00000
    117      -3.8366      1.00000
    118      -3.7614      1.00000
    119      -3.7609      1.00000
    120      -3.7476      1.00000
    121      -3.7470      1.00000
    122      -3.4700      1.00000
    123      -3.4338      1.00000
    124      -3.4246      1.00000
    125      -3.4241      1.00000
    126      -3.3360      1.00000
    127      -3.0551      1.00000
    128      -3.0550      1.00000
    129      -2.9531      1.00000
    130      -2.9305      1.00000
    131      -2.9304      1.00000
    132      -2.6474      1.00000
    133      -2.5022      1.00000
    134      -2.4975      1.00000
    135      -2.4974      1.00000
    136      -2.0868      1.00000
    137      -2.0865      1.00000
    138      -2.0492      1.00000
    139      -2.0487      1.00000
    140      -2.0237      1.00000
    141      -2.0233      1.00000
    142      -0.1206      0.00000
    143      -0.0512      0.00000
    144      -0.0511      0.00000
    145       1.3489      0.00000
    146       1.5652      0.00000
    147       1.5655      0.00000
    148       2.0183      0.00000
    149       2.2168      0.00000
    150       2.2169      0.00000
    151       2.3447      0.00000
    152       2.4380      0.00000
    153       2.5830      0.00000
    154       2.6549      0.00000
    155       2.6556      0.00000
    156       2.9325      0.00000
    157       2.9328      0.00000
    158       3.1013      0.00000
    159       3.1015      0.00000
    160       3.1556      0.00000
    161       3.9084      0.00000
    162       3.9258      0.00000
    163       3.9263      0.00000
    164       3.9511      0.00000
    165       3.9516      0.00000
    166       3.9967      0.00000
    167       4.4282      0.00000
    168       4.4287      0.00000
    169       4.5113      0.00000
    170       4.8459      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8198      1.00000
      2     -24.7976      1.00000
      3     -24.7827      1.00000
      4     -24.7706      1.00000
      5     -24.7300      1.00000
      6     -24.7229      1.00000
      7     -19.7061      1.00000
      8     -19.6974      1.00000
      9     -19.6699      1.00000
     10     -19.6098      1.00000
     11     -19.6001      1.00000
     12     -19.5692      1.00000
     13     -18.9829      1.00000
     14     -18.9646      1.00000
     15     -18.9586      1.00000
     16     -17.1500      1.00000
     17     -17.1099      1.00000
     18     -17.0858      1.00000
     19     -16.6941      1.00000
     20     -16.6333      1.00000
     21     -16.6310      1.00000
     22     -16.6063      1.00000
     23     -16.5404      1.00000
     24     -16.5401      1.00000
     25     -15.9817      1.00000
     26     -15.9666      1.00000
     27     -15.9567      1.00000
     28     -14.6969      1.00000
     29     -14.6577      1.00000
     30     -14.6459      1.00000
     31     -13.1524      1.00000
     32     -13.1467      1.00000
     33     -13.0829      1.00000
     34     -12.2240      1.00000
     35     -12.2131      1.00000
     36     -12.1917      1.00000
     37     -11.5299      1.00000
     38     -11.4826      1.00000
     39     -11.4341      1.00000
     40     -11.4159      1.00000
     41     -11.4004      1.00000
     42     -11.3106      1.00000
     43     -10.6130      1.00000
     44     -10.4182      1.00000
     45     -10.3799      1.00000
     46      -9.5572      1.00000
     47      -9.3139      1.00000
     48      -9.3019      1.00000
     49      -9.3002      1.00000
     50      -9.2348      1.00000
     51      -8.9952      1.00000
     52      -8.8878      1.00000
     53      -8.8730      1.00000
     54      -8.6673      1.00000
     55      -8.3633      1.00000
     56      -8.3598      1.00000
     57      -8.3596      1.00000
     58      -8.1890      1.00000
     59      -8.1724      1.00000
     60      -8.1155      1.00000
     61      -7.5240      1.00000
     62      -7.4856      1.00000
     63      -7.4208      1.00000
     64      -7.3661      1.00000
     65      -7.1806      1.00000
     66      -7.1687      1.00000
     67      -7.0798      1.00000
     68      -7.0234      1.00000
     69      -6.7318      1.00000
     70      -6.7125      1.00000
     71      -6.6834      1.00000
     72      -6.5955      1.00000
     73      -6.4543      1.00000
     74      -6.4317      1.00000
     75      -6.4070      1.00000
     76      -6.3916      1.00000
     77      -6.3495      1.00000
     78      -6.2981      1.00000
     79      -6.2156      1.00000
     80      -6.1823      1.00000
     81      -6.1397      1.00000
     82      -6.0100      1.00000
     83      -5.9233      1.00000
     84      -5.9229      1.00000
     85      -5.8936      1.00000
     86      -5.8455      1.00000
     87      -5.7953      1.00000
     88      -5.7023      1.00000
     89      -5.6381      1.00000
     90      -5.6076      1.00000
     91      -5.5682      1.00000
     92      -5.5426      1.00000
     93      -5.4198      1.00000
     94      -5.3349      1.00000
     95      -5.2699      1.00000
     96      -5.2088      1.00000
     97      -5.2060      1.00000
     98      -5.0718      1.00000
     99      -5.0585      1.00000
    100      -5.0235      1.00000
    101      -5.0164      1.00000
    102      -4.7835      1.00000
    103      -4.6984      1.00000
    104      -4.6406      1.00000
    105      -4.5483      1.00000
    106      -4.5370      1.00000
    107      -4.4937      1.00000
    108      -4.4730      1.00000
    109      -4.3963      1.00000
    110      -4.2813      1.00000
    111      -4.2607      1.00000
    112      -4.1033      1.00000
    113      -4.0628      1.00000
    114      -4.0081      1.00000
    115      -3.9408      1.00000
    116      -3.9317      1.00000
    117      -3.8823      1.00000
    118      -3.8100      1.00000
    119      -3.7911      1.00000
    120      -3.7000      1.00000
    121      -3.6400      1.00000
    122      -3.5610      1.00000
    123      -3.5081      1.00000
    124      -3.4164      1.00000
    125      -3.3725      1.00000
    126      -3.3711      1.00000
    127      -3.1955      1.00000
    128      -3.1265      1.00000
    129      -2.9080      1.00000
    130      -2.8698      1.00000
    131      -2.8261      1.00000
    132      -2.6153      1.00000
    133      -2.5581      1.00000
    134      -2.4603      1.00000
    135      -2.4254      1.00000
    136      -2.2388      1.00000
    137      -2.2112      1.00000
    138      -2.1000      1.00000
    139      -2.0709      1.00000
    140      -2.0303      1.00000
    141      -2.0017      1.00000
    142      -0.0713      0.00000
    143      -0.0487      0.00000
    144      -0.0362      0.00000
    145       1.3679      0.00000
    146       1.4894      0.00000
    147       1.5340      0.00000
    148       2.0986      0.00000
    149       2.1947      0.00000
    150       2.2585      0.00000
    151       2.4159      0.00000
    152       2.5846      0.00000
    153       2.6256      0.00000
    154       2.6283      0.00000
    155       2.7309      0.00000
    156       2.9013      0.00000
    157       3.0724      0.00000
    158       3.1089      0.00000
    159       3.1312      0.00000
    160       3.2179      0.00000
    161       3.3400      0.00000
    162       3.5985      0.00000
    163       3.7524      0.00000
    164       3.9375      0.00000
    165       4.0542      0.00000
    166       4.1207      0.00000
    167       4.2289      0.00000
    168       4.2487      0.00000
    169       4.5199      0.00000
    170       4.5456      0.00000

 k-point     3 :      -0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.8289      1.00000
      2     -24.8204      1.00000
      3     -24.7588      1.00000
      4     -24.7470      1.00000
      5     -24.7381      1.00000
      6     -24.7301      1.00000
      7     -19.7131      1.00000
      8     -19.6988      1.00000
      9     -19.6777      1.00000
     10     -19.6197      1.00000
     11     -19.5748      1.00000
     12     -19.5524      1.00000
     13     -18.9809      1.00000
     14     -18.9713      1.00000
     15     -18.9604      1.00000
     16     -17.1431      1.00000
     17     -17.1247      1.00000
     18     -17.1048      1.00000
     19     -16.7057      1.00000
     20     -16.6807      1.00000
     21     -16.6110      1.00000
     22     -16.5767      1.00000
     23     -16.5357      1.00000
     24     -16.5050      1.00000
     25     -15.9947      1.00000
     26     -15.9867      1.00000
     27     -15.9767      1.00000
     28     -14.6895      1.00000
     29     -14.6653      1.00000
     30     -14.6431      1.00000
     31     -13.1741      1.00000
     32     -13.1341      1.00000
     33     -13.0887      1.00000
     34     -12.1810      1.00000
     35     -12.1677      1.00000
     36     -12.1518      1.00000
     37     -11.4786      1.00000
     38     -11.4613      1.00000
     39     -11.4564      1.00000
     40     -11.4254      1.00000
     41     -11.3734      1.00000
     42     -11.3170      1.00000
     43     -10.6009      1.00000
     44     -10.4939      1.00000
     45     -10.3201      1.00000
     46      -9.5343      1.00000
     47      -9.3920      1.00000
     48      -9.3025      1.00000
     49      -9.2306      1.00000
     50      -9.1807      1.00000
     51      -9.0767      1.00000
     52      -9.0460      1.00000
     53      -8.7647      1.00000
     54      -8.6636      1.00000
     55      -8.4067      1.00000
     56      -8.3955      1.00000
     57      -8.3861      1.00000
     58      -8.1959      1.00000
     59      -8.1611      1.00000
     60      -8.1305      1.00000
     61      -7.5050      1.00000
     62      -7.4561      1.00000
     63      -7.4154      1.00000
     64      -7.3437      1.00000
     65      -7.2637      1.00000
     66      -7.2620      1.00000
     67      -7.0720      1.00000
     68      -7.0309      1.00000
     69      -6.9625      1.00000
     70      -6.9070      1.00000
     71      -6.5353      1.00000
     72      -6.5220      1.00000
     73      -6.4937      1.00000
     74      -6.4721      1.00000
     75      -6.4307      1.00000
     76      -6.4024      1.00000
     77      -6.3256      1.00000
     78      -6.2314      1.00000
     79      -6.2008      1.00000
     80      -6.1895      1.00000
     81      -6.1381      1.00000
     82      -6.0508      1.00000
     83      -5.9785      1.00000
     84      -5.8924      1.00000
     85      -5.7287      1.00000
     86      -5.6950      1.00000
     87      -5.6931      1.00000
     88      -5.6234      1.00000
     89      -5.5924      1.00000
     90      -5.5692      1.00000
     91      -5.4493      1.00000
     92      -5.4387      1.00000
     93      -5.4117      1.00000
     94      -5.4036      1.00000
     95      -5.3765      1.00000
     96      -5.2238      1.00000
     97      -5.1841      1.00000
     98      -5.1503      1.00000
     99      -5.1210      1.00000
    100      -4.8721      1.00000
    101      -4.8385      1.00000
    102      -4.8285      1.00000
    103      -4.8221      1.00000
    104      -4.8094      1.00000
    105      -4.6690      1.00000
    106      -4.6378      1.00000
    107      -4.5109      1.00000
    108      -4.4719      1.00000
    109      -4.3365      1.00000
    110      -4.3252      1.00000
    111      -4.3200      1.00000
    112      -4.1114      1.00000
    113      -4.0746      1.00000
    114      -3.9763      1.00000
    115      -3.9721      1.00000
    116      -3.9057      1.00000
    117      -3.8957      1.00000
    118      -3.7884      1.00000
    119      -3.7878      1.00000
    120      -3.7255      1.00000
    121      -3.7117      1.00000
    122      -3.4566      1.00000
    123      -3.4458      1.00000
    124      -3.4107      1.00000
    125      -3.3809      1.00000
    126      -3.3687      1.00000
    127      -3.0545      1.00000
    128      -3.0177      1.00000
    129      -2.9815      1.00000
    130      -2.9344      1.00000
    131      -2.8217      1.00000
    132      -2.6960      1.00000
    133      -2.5601      1.00000
    134      -2.5012      1.00000
    135      -2.4913      1.00000
    136      -2.0882      1.00000
    137      -2.0852      1.00000
    138      -2.0479      1.00000
    139      -2.0428      1.00000
    140      -2.0247      1.00000
    141      -2.0139      1.00000
    142      -0.0997      0.00000
    143      -0.0761      0.00000
    144      -0.0506      0.00000
    145       1.4222      0.00000
    146       1.4950      0.00000
    147       1.5661      0.00000
    148       2.1356      0.00000
    149       2.1595      0.00000
    150       2.2323      0.00000
    151       2.3089      0.00000
    152       2.3186      0.00000
    153       2.6047      0.00000
    154       2.6327      0.00000
    155       2.6592      0.00000
    156       2.8546      0.00000
    157       2.8644      0.00000
    158       3.1260      0.00000
    159       3.2753      0.00000
    160       3.4054      0.00000
    161       3.5323      0.00000
    162       3.7380      0.00000
    163       3.8296      0.00000
    164       4.1173      0.00000
    165       4.2052      0.00000
    166       4.4050      0.00000
    167       4.4559      0.00000
    168       4.4972      0.00000
    169       4.5464      0.00000
    170       4.7462      0.00000

 k-point     4 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.8167      1.00000
      2     -24.8031      1.00000
      3     -24.7846      1.00000
      4     -24.7643      1.00000
      5     -24.7327      1.00000
      6     -24.7220      1.00000
      7     -19.7087      1.00000
      8     -19.6910      1.00000
      9     -19.6756      1.00000
     10     -19.6117      1.00000
     11     -19.5918      1.00000
     12     -19.5737      1.00000
     13     -18.9790      1.00000
     14     -18.9690      1.00000
     15     -18.9584      1.00000
     16     -17.1445      1.00000
     17     -17.1191      1.00000
     18     -17.0822      1.00000
     19     -16.6825      1.00000
     20     -16.6450      1.00000
     21     -16.6347      1.00000
     22     -16.5953      1.00000
     23     -16.5510      1.00000
     24     -16.5366      1.00000
     25     -15.9892      1.00000
     26     -15.9646      1.00000
     27     -15.9517      1.00000
     28     -14.6885      1.00000
     29     -14.6657      1.00000
     30     -14.6450      1.00000
     31     -13.1511      1.00000
     32     -13.1375      1.00000
     33     -13.0959      1.00000
     34     -12.2305      1.00000
     35     -12.2154      1.00000
     36     -12.1804      1.00000
     37     -11.5482      1.00000
     38     -11.4853      1.00000
     39     -11.4219      1.00000
     40     -11.4034      1.00000
     41     -11.3834      1.00000
     42     -11.3304      1.00000
     43     -10.5779      1.00000
     44     -10.4578      1.00000
     45     -10.3904      1.00000
     46      -9.5048      1.00000
     47      -9.3575      1.00000
     48      -9.3066      1.00000
     49      -9.3048      1.00000
     50      -9.2322      1.00000
     51      -9.0043      1.00000
     52      -8.8965      1.00000
     53      -8.8170      1.00000
     54      -8.6949      1.00000
     55      -8.3619      1.00000
     56      -8.3600      1.00000
     57      -8.3574      1.00000
     58      -8.1886      1.00000
     59      -8.1607      1.00000
     60      -8.1273      1.00000
     61      -7.5244      1.00000
     62      -7.4882      1.00000
     63      -7.3791      1.00000
     64      -7.3673      1.00000
     65      -7.2183      1.00000
     66      -7.2097      1.00000
     67      -7.0821      1.00000
     68      -7.0158      1.00000
     69      -6.7202      1.00000
     70      -6.7119      1.00000
     71      -6.6700      1.00000
     72      -6.6240      1.00000
     73      -6.4692      1.00000
     74      -6.4289      1.00000
     75      -6.3749      1.00000
     76      -6.3717      1.00000
     77      -6.3284      1.00000
     78      -6.2752      1.00000
     79      -6.2097      1.00000
     80      -6.1618      1.00000
     81      -6.1228      1.00000
     82      -6.0295      1.00000
     83      -5.9538      1.00000
     84      -5.9221      1.00000
     85      -5.8957      1.00000
     86      -5.8866      1.00000
     87      -5.7828      1.00000
     88      -5.7417      1.00000
     89      -5.6745      1.00000
     90      -5.5975      1.00000
     91      -5.5727      1.00000
     92      -5.5189      1.00000
     93      -5.3753      1.00000
     94      -5.3321      1.00000
     95      -5.2917      1.00000
     96      -5.2190      1.00000
     97      -5.1877      1.00000
     98      -5.0892      1.00000
     99      -5.0480      1.00000
    100      -5.0137      1.00000
    101      -5.0111      1.00000
    102      -4.7856      1.00000
    103      -4.7470      1.00000
    104      -4.6364      1.00000
    105      -4.5823      1.00000
    106      -4.4952      1.00000
    107      -4.4849      1.00000
    108      -4.4719      1.00000
    109      -4.3596      1.00000
    110      -4.2810      1.00000
    111      -4.2433      1.00000
    112      -4.1096      1.00000
    113      -4.0336      1.00000
    114      -3.9972      1.00000
    115      -3.9734      1.00000
    116      -3.9395      1.00000
    117      -3.9004      1.00000
    118      -3.8117      1.00000
    119      -3.7846      1.00000
    120      -3.7281      1.00000
    121      -3.6377      1.00000
    122      -3.5464      1.00000
    123      -3.5135      1.00000
    124      -3.4246      1.00000
    125      -3.3750      1.00000
    126      -3.3591      1.00000
    127      -3.2122      1.00000
    128      -3.1168      1.00000
    129      -2.9279      1.00000
    130      -2.8381      1.00000
    131      -2.7949      1.00000
    132      -2.6686      1.00000
    133      -2.5237      1.00000
    134      -2.4742      1.00000
    135      -2.4234      1.00000
    136      -2.2419      1.00000
    137      -2.2045      1.00000
    138      -2.0971      1.00000
    139      -2.0819      1.00000
    140      -2.0348      1.00000
    141      -1.9951      1.00000
    142      -0.0681      0.00000
    143      -0.0552      0.00000
    144      -0.0334      0.00000
    145       1.3944      0.00000
    146       1.4644      0.00000
    147       1.5342      0.00000
    148       2.0910      0.00000
    149       2.2026      0.00000
    150       2.2800      0.00000
    151       2.4396      0.00000
    152       2.5766      0.00000
    153       2.6241      0.00000
    154       2.6286      0.00000
    155       2.6457      0.00000
    156       2.8528      0.00000
    157       3.0519      0.00000
    158       3.1413      0.00000
    159       3.2064      0.00000
    160       3.2451      0.00000
    161       3.3233      0.00000
    162       3.6013      0.00000
    163       3.7267      0.00000
    164       3.9584      0.00000
    165       4.0623      0.00000
    166       4.1821      0.00000
    167       4.2003      0.00000
    168       4.3938      0.00000
    169       4.4677      0.00000
    170       4.5053      0.00000

 k-point     5 :       0.0000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.8289      1.00000
      2     -24.8204      1.00000
      3     -24.7589      1.00000
      4     -24.7470      1.00000
      5     -24.7379      1.00000
      6     -24.7302      1.00000
      7     -19.7131      1.00000
      8     -19.6988      1.00000
      9     -19.6777      1.00000
     10     -19.6197      1.00000
     11     -19.5749      1.00000
     12     -19.5523      1.00000
     13     -18.9810      1.00000
     14     -18.9712      1.00000
     15     -18.9604      1.00000
     16     -17.1431      1.00000
     17     -17.1245      1.00000
     18     -17.1049      1.00000
     19     -16.7057      1.00000
     20     -16.6807      1.00000
     21     -16.6111      1.00000
     22     -16.5767      1.00000
     23     -16.5357      1.00000
     24     -16.5051      1.00000
     25     -15.9946      1.00000
     26     -15.9868      1.00000
     27     -15.9766      1.00000
     28     -14.6895      1.00000
     29     -14.6652      1.00000
     30     -14.6431      1.00000
     31     -13.1742      1.00000
     32     -13.1341      1.00000
     33     -13.0887      1.00000
     34     -12.1809      1.00000
     35     -12.1677      1.00000
     36     -12.1517      1.00000
     37     -11.4786      1.00000
     38     -11.4613      1.00000
     39     -11.4564      1.00000
     40     -11.4254      1.00000
     41     -11.3733      1.00000
     42     -11.3170      1.00000
     43     -10.6009      1.00000
     44     -10.4938      1.00000
     45     -10.3201      1.00000
     46      -9.5343      1.00000
     47      -9.3921      1.00000
     48      -9.3025      1.00000
     49      -9.2307      1.00000
     50      -9.1807      1.00000
     51      -9.0767      1.00000
     52      -9.0460      1.00000
     53      -8.7646      1.00000
     54      -8.6636      1.00000
     55      -8.4067      1.00000
     56      -8.3956      1.00000
     57      -8.3861      1.00000
     58      -8.1959      1.00000
     59      -8.1611      1.00000
     60      -8.1305      1.00000
     61      -7.5050      1.00000
     62      -7.4561      1.00000
     63      -7.4155      1.00000
     64      -7.3437      1.00000
     65      -7.2638      1.00000
     66      -7.2620      1.00000
     67      -7.0720      1.00000
     68      -7.0310      1.00000
     69      -6.9625      1.00000
     70      -6.9071      1.00000
     71      -6.5353      1.00000
     72      -6.5219      1.00000
     73      -6.4937      1.00000
     74      -6.4721      1.00000
     75      -6.4307      1.00000
     76      -6.4024      1.00000
     77      -6.3256      1.00000
     78      -6.2314      1.00000
     79      -6.2008      1.00000
     80      -6.1895      1.00000
     81      -6.1381      1.00000
     82      -6.0508      1.00000
     83      -5.9784      1.00000
     84      -5.8925      1.00000
     85      -5.7287      1.00000
     86      -5.6951      1.00000
     87      -5.6931      1.00000
     88      -5.6234      1.00000
     89      -5.5924      1.00000
     90      -5.5692      1.00000
     91      -5.4492      1.00000
     92      -5.4387      1.00000
     93      -5.4117      1.00000
     94      -5.4036      1.00000
     95      -5.3765      1.00000
     96      -5.2238      1.00000
     97      -5.1841      1.00000
     98      -5.1503      1.00000
     99      -5.1210      1.00000
    100      -4.8721      1.00000
    101      -4.8385      1.00000
    102      -4.8285      1.00000
    103      -4.8222      1.00000
    104      -4.8094      1.00000
    105      -4.6690      1.00000
    106      -4.6378      1.00000
    107      -4.5109      1.00000
    108      -4.4719      1.00000
    109      -4.3365      1.00000
    110      -4.3252      1.00000
    111      -4.3200      1.00000
    112      -4.1114      1.00000
    113      -4.0746      1.00000
    114      -3.9763      1.00000
    115      -3.9721      1.00000
    116      -3.9057      1.00000
    117      -3.8957      1.00000
    118      -3.7885      1.00000
    119      -3.7878      1.00000
    120      -3.7255      1.00000
    121      -3.7117      1.00000
    122      -3.4565      1.00000
    123      -3.4458      1.00000
    124      -3.4107      1.00000
    125      -3.3808      1.00000
    126      -3.3687      1.00000
    127      -3.0546      1.00000
    128      -3.0177      1.00000
    129      -2.9815      1.00000
    130      -2.9344      1.00000
    131      -2.8216      1.00000
    132      -2.6961      1.00000
    133      -2.5601      1.00000
    134      -2.5012      1.00000
    135      -2.4914      1.00000
    136      -2.0882      1.00000
    137      -2.0853      1.00000
    138      -2.0478      1.00000
    139      -2.0429      1.00000
    140      -2.0247      1.00000
    141      -2.0139      1.00000
    142      -0.0997      0.00000
    143      -0.0761      0.00000
    144      -0.0506      0.00000
    145       1.4223      0.00000
    146       1.4949      0.00000
    147       1.5662      0.00000
    148       2.1356      0.00000
    149       2.1595      0.00000
    150       2.2323      0.00000
    151       2.3089      0.00000
    152       2.3186      0.00000
    153       2.6047      0.00000
    154       2.6326      0.00000
    155       2.6592      0.00000
    156       2.8546      0.00000
    157       2.8644      0.00000
    158       3.1260      0.00000
    159       3.2753      0.00000
    160       3.4054      0.00000
    161       3.5323      0.00000
    162       3.7380      0.00000
    163       3.8296      0.00000
    164       4.1173      0.00000
    165       4.2051      0.00000
    166       4.4048      0.00000
    167       4.4559      0.00000
    168       4.4970      0.00000
    169       4.5468      0.00000
    170       4.7441      0.00000

 k-point     6 :       0.3333   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.8167      1.00000
      2     -24.8031      1.00000
      3     -24.7847      1.00000
      4     -24.7643      1.00000
      5     -24.7328      1.00000
      6     -24.7220      1.00000
      7     -19.7087      1.00000
      8     -19.6910      1.00000
      9     -19.6756      1.00000
     10     -19.6117      1.00000
     11     -19.5918      1.00000
     12     -19.5736      1.00000
     13     -18.9789      1.00000
     14     -18.9690      1.00000
     15     -18.9584      1.00000
     16     -17.1444      1.00000
     17     -17.1192      1.00000
     18     -17.0822      1.00000
     19     -16.6825      1.00000
     20     -16.6450      1.00000
     21     -16.6347      1.00000
     22     -16.5953      1.00000
     23     -16.5509      1.00000
     24     -16.5366      1.00000
     25     -15.9892      1.00000
     26     -15.9646      1.00000
     27     -15.9517      1.00000
     28     -14.6885      1.00000
     29     -14.6657      1.00000
     30     -14.6449      1.00000
     31     -13.1511      1.00000
     32     -13.1374      1.00000
     33     -13.0959      1.00000
     34     -12.2305      1.00000
     35     -12.2154      1.00000
     36     -12.1805      1.00000
     37     -11.5482      1.00000
     38     -11.4853      1.00000
     39     -11.4219      1.00000
     40     -11.4034      1.00000
     41     -11.3835      1.00000
     42     -11.3304      1.00000
     43     -10.5779      1.00000
     44     -10.4578      1.00000
     45     -10.3904      1.00000
     46      -9.5048      1.00000
     47      -9.3575      1.00000
     48      -9.3066      1.00000
     49      -9.3047      1.00000
     50      -9.2322      1.00000
     51      -9.0042      1.00000
     52      -8.8965      1.00000
     53      -8.8170      1.00000
     54      -8.6949      1.00000
     55      -8.3619      1.00000
     56      -8.3600      1.00000
     57      -8.3574      1.00000
     58      -8.1886      1.00000
     59      -8.1607      1.00000
     60      -8.1273      1.00000
     61      -7.5245      1.00000
     62      -7.4882      1.00000
     63      -7.3790      1.00000
     64      -7.3673      1.00000
     65      -7.2184      1.00000
     66      -7.2097      1.00000
     67      -7.0821      1.00000
     68      -7.0158      1.00000
     69      -6.7202      1.00000
     70      -6.7119      1.00000
     71      -6.6700      1.00000
     72      -6.6240      1.00000
     73      -6.4692      1.00000
     74      -6.4289      1.00000
     75      -6.3749      1.00000
     76      -6.3717      1.00000
     77      -6.3284      1.00000
     78      -6.2752      1.00000
     79      -6.2097      1.00000
     80      -6.1618      1.00000
     81      -6.1227      1.00000
     82      -6.0295      1.00000
     83      -5.9539      1.00000
     84      -5.9221      1.00000
     85      -5.8957      1.00000
     86      -5.8866      1.00000
     87      -5.7828      1.00000
     88      -5.7417      1.00000
     89      -5.6746      1.00000
     90      -5.5975      1.00000
     91      -5.5728      1.00000
     92      -5.5189      1.00000
     93      -5.3753      1.00000
     94      -5.3321      1.00000
     95      -5.2917      1.00000
     96      -5.2190      1.00000
     97      -5.1878      1.00000
     98      -5.0892      1.00000
     99      -5.0480      1.00000
    100      -5.0137      1.00000
    101      -5.0111      1.00000
    102      -4.7856      1.00000
    103      -4.7469      1.00000
    104      -4.6364      1.00000
    105      -4.5823      1.00000
    106      -4.4952      1.00000
    107      -4.4850      1.00000
    108      -4.4719      1.00000
    109      -4.3596      1.00000
    110      -4.2809      1.00000
    111      -4.2433      1.00000
    112      -4.1096      1.00000
    113      -4.0336      1.00000
    114      -3.9973      1.00000
    115      -3.9734      1.00000
    116      -3.9395      1.00000
    117      -3.9005      1.00000
    118      -3.8117      1.00000
    119      -3.7847      1.00000
    120      -3.7281      1.00000
    121      -3.6377      1.00000
    122      -3.5464      1.00000
    123      -3.5135      1.00000
    124      -3.4246      1.00000
    125      -3.3751      1.00000
    126      -3.3591      1.00000
    127      -3.2122      1.00000
    128      -3.1168      1.00000
    129      -2.9279      1.00000
    130      -2.8381      1.00000
    131      -2.7949      1.00000
    132      -2.6686      1.00000
    133      -2.5237      1.00000
    134      -2.4742      1.00000
    135      -2.4234      1.00000
    136      -2.2419      1.00000
    137      -2.2045      1.00000
    138      -2.0971      1.00000
    139      -2.0819      1.00000
    140      -2.0347      1.00000
    141      -1.9951      1.00000
    142      -0.0681      0.00000
    143      -0.0552      0.00000
    144      -0.0334      0.00000
    145       1.3944      0.00000
    146       1.4644      0.00000
    147       1.5342      0.00000
    148       2.0910      0.00000
    149       2.2026      0.00000
    150       2.2800      0.00000
    151       2.4396      0.00000
    152       2.5766      0.00000
    153       2.6240      0.00000
    154       2.6286      0.00000
    155       2.6457      0.00000
    156       2.8528      0.00000
    157       3.0519      0.00000
    158       3.1413      0.00000
    159       3.2064      0.00000
    160       3.2451      0.00000
    161       3.3233      0.00000
    162       3.6013      0.00000
    163       3.7267      0.00000
    164       3.9584      0.00000
    165       4.0623      0.00000
    166       4.1821      0.00000
    167       4.2003      0.00000
    168       4.3938      0.00000
    169       4.4677      0.00000
    170       4.5076      0.00000

 k-point     7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.8290      1.00000
      2     -24.8203      1.00000
      3     -24.7591      1.00000
      4     -24.7468      1.00000
      5     -24.7377      1.00000
      6     -24.7304      1.00000
      7     -19.7137      1.00000
      8     -19.6977      1.00000
      9     -19.6781      1.00000
     10     -19.6202      1.00000
     11     -19.5740      1.00000
     12     -19.5528      1.00000
     13     -18.9813      1.00000
     14     -18.9705      1.00000
     15     -18.9608      1.00000
     16     -17.1434      1.00000
     17     -17.1241      1.00000
     18     -17.1051      1.00000
     19     -16.7056      1.00000
     20     -16.6809      1.00000
     21     -16.6106      1.00000
     22     -16.5769      1.00000
     23     -16.5363      1.00000
     24     -16.5046      1.00000
     25     -15.9949      1.00000
     26     -15.9862      1.00000
     27     -15.9769      1.00000
     28     -14.6898      1.00000
     29     -14.6646      1.00000
     30     -14.6434      1.00000
     31     -13.1745      1.00000
     32     -13.1335      1.00000
     33     -13.0890      1.00000
     34     -12.1815      1.00000
     35     -12.1666      1.00000
     36     -12.1523      1.00000
     37     -11.4795      1.00000
     38     -11.4607      1.00000
     39     -11.4563      1.00000
     40     -11.4252      1.00000
     41     -11.3729      1.00000
     42     -11.3175      1.00000
     43     -10.6010      1.00000
     44     -10.4934      1.00000
     45     -10.3204      1.00000
     46      -9.5346      1.00000
     47      -9.3918      1.00000
     48      -9.3022      1.00000
     49      -9.2303      1.00000
     50      -9.1809      1.00000
     51      -9.0770      1.00000
     52      -9.0461      1.00000
     53      -8.7644      1.00000
     54      -8.6637      1.00000
     55      -8.4070      1.00000
     56      -8.3950      1.00000
     57      -8.3863      1.00000
     58      -8.1959      1.00000
     59      -8.1612      1.00000
     60      -8.1303      1.00000
     61      -7.5045      1.00000
     62      -7.4564      1.00000
     63      -7.4154      1.00000
     64      -7.3439      1.00000
     65      -7.2641      1.00000
     66      -7.2617      1.00000
     67      -7.0723      1.00000
     68      -7.0304      1.00000
     69      -6.9629      1.00000
     70      -6.9068      1.00000
     71      -6.5350      1.00000
     72      -6.5225      1.00000
     73      -6.4942      1.00000
     74      -6.4721      1.00000
     75      -6.4301      1.00000
     76      -6.4026      1.00000
     77      -6.3254      1.00000
     78      -6.2315      1.00000
     79      -6.2005      1.00000
     80      -6.1896      1.00000
     81      -6.1379      1.00000
     82      -6.0511      1.00000
     83      -5.9781      1.00000
     84      -5.8923      1.00000
     85      -5.7290      1.00000
     86      -5.6944      1.00000
     87      -5.6932      1.00000
     88      -5.6240      1.00000
     89      -5.5924      1.00000
     90      -5.5688      1.00000
     91      -5.4507      1.00000
     92      -5.4390      1.00000
     93      -5.4109      1.00000
     94      -5.4033      1.00000
     95      -5.3764      1.00000
     96      -5.2238      1.00000
     97      -5.1844      1.00000
     98      -5.1502      1.00000
     99      -5.1208      1.00000
    100      -4.8719      1.00000
    101      -4.8388      1.00000
    102      -4.8285      1.00000
    103      -4.8219      1.00000
    104      -4.8093      1.00000
    105      -4.6689      1.00000
    106      -4.6376      1.00000
    107      -4.5120      1.00000
    108      -4.4714      1.00000
    109      -4.3364      1.00000
    110      -4.3264      1.00000
    111      -4.3190      1.00000
    112      -4.1117      1.00000
    113      -4.0742      1.00000
    114      -3.9759      1.00000
    115      -3.9723      1.00000
    116      -3.9058      1.00000
    117      -3.8956      1.00000
    118      -3.7884      1.00000
    119      -3.7879      1.00000
    120      -3.7252      1.00000
    121      -3.7119      1.00000
    122      -3.4567      1.00000
    123      -3.4457      1.00000
    124      -3.4103      1.00000
    125      -3.3813      1.00000
    126      -3.3686      1.00000
    127      -3.0545      1.00000
    128      -3.0178      1.00000
    129      -2.9816      1.00000
    130      -2.9342      1.00000
    131      -2.8215      1.00000
    132      -2.6962      1.00000
    133      -2.5602      1.00000
    134      -2.5011      1.00000
    135      -2.4913      1.00000
    136      -2.0881      1.00000
    137      -2.0853      1.00000
    138      -2.0475      1.00000
    139      -2.0431      1.00000
    140      -2.0251      1.00000
    141      -2.0137      1.00000
    142      -0.0995      0.00000
    143      -0.0761      0.00000
    144      -0.0507      0.00000
    145       1.4225      0.00000
    146       1.4949      0.00000
    147       1.5659      0.00000
    148       2.1356      0.00000
    149       2.1594      0.00000
    150       2.2322      0.00000
    151       2.3091      0.00000
    152       2.3187      0.00000
    153       2.6051      0.00000
    154       2.6319      0.00000
    155       2.6597      0.00000
    156       2.8545      0.00000
    157       2.8642      0.00000
    158       3.1258      0.00000
    159       3.2753      0.00000
    160       3.4057      0.00000
    161       3.5323      0.00000
    162       3.7382      0.00000
    163       3.8294      0.00000
    164       4.1175      0.00000
    165       4.2047      0.00000
    166       4.4050      0.00000
    167       4.4561      0.00000
    168       4.4968      0.00000
    169       4.5458      0.00000
    170       4.7466      0.00000

 k-point     8 :       0.3333    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.8143      1.00000
      2     -24.8103      1.00000
      3     -24.7724      1.00000
      4     -24.7670      1.00000
      5     -24.7435      1.00000
      6     -24.7160      1.00000
      7     -19.6987      1.00000
      8     -19.6913      1.00000
      9     -19.6894      1.00000
     10     -19.6005      1.00000
     11     -19.5896      1.00000
     12     -19.5834      1.00000
     13     -18.9789      1.00000
     14     -18.9765      1.00000
     15     -18.9499      1.00000
     16     -17.1471      1.00000
     17     -17.1455      1.00000
     18     -17.0535      1.00000
     19     -16.6663      1.00000
     20     -16.6532      1.00000
     21     -16.6327      1.00000
     22     -16.5947      1.00000
     23     -16.5773      1.00000
     24     -16.5211      1.00000
     25     -15.9828      1.00000
     26     -15.9777      1.00000
     27     -15.9432      1.00000
     28     -14.6906      1.00000
     29     -14.6856      1.00000
     30     -14.6271      1.00000
     31     -13.1679      1.00000
     32     -13.1102      1.00000
     33     -13.0997      1.00000
     34     -12.2403      1.00000
     35     -12.1937      1.00000
     36     -12.1850      1.00000
     37     -11.5971      1.00000
     38     -11.4593      1.00000
     39     -11.4266      1.00000
     40     -11.4127      1.00000
     41     -11.3532      1.00000
     42     -11.3418      1.00000
     43     -10.5634      1.00000
     44     -10.5371      1.00000
     45     -10.3066      1.00000
     46      -9.4337      1.00000
     47      -9.3891      1.00000
     48      -9.3551      1.00000
     49      -9.3034      1.00000
     50      -9.1525      1.00000
     51      -9.0618      1.00000
     52      -9.0416      1.00000
     53      -8.7192      1.00000
     54      -8.6890      1.00000
     55      -8.3633      1.00000
     56      -8.3622      1.00000
     57      -8.3562      1.00000
     58      -8.2136      1.00000
     59      -8.1330      1.00000
     60      -8.1256      1.00000
     61      -7.4605      1.00000
     62      -7.4117      1.00000
     63      -7.3712      1.00000
     64      -7.3500      1.00000
     65      -7.2812      1.00000
     66      -7.2806      1.00000
     67      -7.0749      1.00000
     68      -7.0573      1.00000
     69      -6.7111      1.00000
     70      -6.6948      1.00000
     71      -6.6641      1.00000
     72      -6.6585      1.00000
     73      -6.4965      1.00000
     74      -6.4487      1.00000
     75      -6.4283      1.00000
     76      -6.3273      1.00000
     77      -6.3223      1.00000
     78      -6.3036      1.00000
     79      -6.1381      1.00000
     80      -6.1199      1.00000
     81      -6.0949      1.00000
     82      -5.9901      1.00000
     83      -5.9704      1.00000
     84      -5.9132      1.00000
     85      -5.9011      1.00000
     86      -5.8948      1.00000
     87      -5.8532      1.00000
     88      -5.7758      1.00000
     89      -5.6485      1.00000
     90      -5.6380      1.00000
     91      -5.6098      1.00000
     92      -5.4258      1.00000
     93      -5.3943      1.00000
     94      -5.3274      1.00000
     95      -5.3129      1.00000
     96      -5.1544      1.00000
     97      -5.1328      1.00000
     98      -5.1169      1.00000
     99      -5.0663      1.00000
    100      -4.9950      1.00000
    101      -4.9924      1.00000
    102      -4.7494      1.00000
    103      -4.7488      1.00000
    104      -4.6953      1.00000
    105      -4.5730      1.00000
    106      -4.5705      1.00000
    107      -4.5406      1.00000
    108      -4.4891      1.00000
    109      -4.2861      1.00000
    110      -4.2837      1.00000
    111      -4.2666      1.00000
    112      -4.1547      1.00000
    113      -4.0166      1.00000
    114      -4.0136      1.00000
    115      -3.9197      1.00000
    116      -3.9065      1.00000
    117      -3.8956      1.00000
    118      -3.8215      1.00000
    119      -3.7591      1.00000
    120      -3.7103      1.00000
    121      -3.6861      1.00000
    122      -3.5194      1.00000
    123      -3.5134      1.00000
    124      -3.4186      1.00000
    125      -3.4054      1.00000
    126      -3.3416      1.00000
    127      -3.2767      1.00000
    128      -3.0338      1.00000
    129      -2.9056      1.00000
    130      -2.8842      1.00000
    131      -2.7543      1.00000
    132      -2.7190      1.00000
    133      -2.5083      1.00000
    134      -2.4935      1.00000
    135      -2.4215      1.00000
    136      -2.2641      1.00000
    137      -2.1766      1.00000
    138      -2.1108      1.00000
    139      -2.1104      1.00000
    140      -1.9958      1.00000
    141      -1.9898      1.00000
    142      -0.0592      0.00000
    143      -0.0551      0.00000
    144      -0.0485      0.00000
    145       1.3979      0.00000
    146       1.4115      0.00000
    147       1.6016      0.00000
    148       2.1189      0.00000
    149       2.1348      0.00000
    150       2.2885      0.00000
    151       2.5010      0.00000
    152       2.5388      0.00000
    153       2.6212      0.00000
    154       2.6278      0.00000
    155       2.6401      0.00000
    156       2.8456      0.00000
    157       3.0369      0.00000
    158       3.1291      0.00000
    159       3.2341      0.00000
    160       3.2456      0.00000
    161       3.3837      0.00000
    162       3.4901      0.00000
    163       3.7873      0.00000
    164       3.9320      0.00000
    165       3.9966      0.00000
    166       4.2104      0.00000
    167       4.2817      0.00000
    168       4.3290      0.00000
    169       4.3914      0.00000
    170       4.6416      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7771      1.00000
      2     -24.7495      1.00000
      3     -24.7010      1.00000
      4     -24.7006      1.00000
      5     -24.6718      1.00000
      6     -24.6714      1.00000
      7     -19.6473      1.00000
      8     -19.6465      1.00000
      9     -19.5742      1.00000
     10     -19.5521      1.00000
     11     -19.5515      1.00000
     12     -19.4707      1.00000
     13     -18.9632      1.00000
     14     -18.9323      1.00000
     15     -18.9318      1.00000
     16     -17.1058      1.00000
     17     -17.0472      1.00000
     18     -17.0470      1.00000
     19     -16.5081      1.00000
     20     -16.4302      1.00000
     21     -16.3961      1.00000
     22     -16.3955      1.00000
     23     -16.3126      1.00000
     24     -16.3120      1.00000
     25     -15.9644      1.00000
     26     -15.9640      1.00000
     27     -15.9463      1.00000
     28     -14.6525      1.00000
     29     -14.5861      1.00000
     30     -14.5857      1.00000
     31     -13.1167      1.00000
     32     -13.1162      1.00000
     33     -12.9972      1.00000
     34     -12.1308      1.00000
     35     -12.1085      1.00000
     36     -12.1079      1.00000
     37     -11.4070      1.00000
     38     -11.4062      1.00000
     39     -11.3644      1.00000
     40     -11.3392      1.00000
     41     -11.3385      1.00000
     42     -11.2124      1.00000
     43     -10.5530      1.00000
     44     -10.1961      1.00000
     45     -10.1956      1.00000
     46      -9.5827      1.00000
     47      -9.2272      1.00000
     48      -9.2269      1.00000
     49      -9.0930      1.00000
     50      -9.0929      1.00000
     51      -8.8902      1.00000
     52      -8.8360      1.00000
     53      -8.8357      1.00000
     54      -8.5361      1.00000
     55      -8.3761      1.00000
     56      -8.3757      1.00000
     57      -8.3551      1.00000
     58      -8.1518      1.00000
     59      -8.1518      1.00000
     60      -8.0587      1.00000
     61      -7.4654      1.00000
     62      -7.1207      1.00000
     63      -7.1204      1.00000
     64      -6.9071      1.00000
     65      -6.8363      1.00000
     66      -6.8361      1.00000
     67      -6.7184      1.00000
     68      -6.7183      1.00000
     69      -6.3863      1.00000
     70      -6.3861      1.00000
     71      -6.0922      1.00000
     72      -6.0922      1.00000
     73      -6.0242      1.00000
     74      -5.9471      1.00000
     75      -5.8524      1.00000
     76      -5.7050      1.00000
     77      -5.6662      1.00000
     78      -5.6656      1.00000
     79      -5.6569      1.00000
     80      -5.5786      1.00000
     81      -5.5784      1.00000
     82      -5.4793      1.00000
     83      -5.4792      1.00000
     84      -5.4293      1.00000
     85      -5.2700      1.00000
     86      -5.2449      1.00000
     87      -5.1270      1.00000
     88      -5.1270      1.00000
     89      -5.0792      1.00000
     90      -5.0791      1.00000
     91      -4.9031      1.00000
     92      -4.9025      1.00000
     93      -4.8490      1.00000
     94      -4.8417      1.00000
     95      -4.8412      1.00000
     96      -4.8404      1.00000
     97      -4.7532      1.00000
     98      -4.6654      1.00000
     99      -4.6650      1.00000
    100      -4.2366      1.00000
    101      -4.2325      1.00000
    102      -4.2318      1.00000
    103      -4.1959      1.00000
    104      -4.1956      1.00000
    105      -4.0365      1.00000
    106      -3.8242      1.00000
    107      -3.8239      1.00000
    108      -3.3858      1.00000
    109      -2.8243      1.00000
    110      -2.6924      1.00000
    111      -2.6922      1.00000
    112      -1.6719      1.00000
    113      -1.5058      1.00000
    114      -1.5054      1.00000
    115      -1.4424      1.00000
    116      -1.4421      1.00000
    117      -1.3551      1.00000
    118      -1.2673      0.00000
    119      -1.2668      0.00000
    120      -1.2208      0.00000
    121      -1.1616      0.00000
    122      -0.9084      0.00000
    123      -0.9076      0.00000
    124      -0.8862      0.00000
    125      -0.8195      0.00000
    126      -0.8016      0.00000
    127      -0.8013      0.00000
    128      -0.7755      0.00000
    129      -0.7753      0.00000
    130       0.0068      0.00000
    131       0.0070      0.00000
    132       0.0255      0.00000
    133       0.0258      0.00000
    134       0.2272      0.00000
    135       0.3137      0.00000
    136       0.3138      0.00000
    137       0.3177      0.00000
    138       0.3654      0.00000
    139       0.5230      0.00000
    140       0.5259      0.00000
    141       0.5264      0.00000
    142       0.5465      0.00000
    143       0.5468      0.00000
    144       0.6696      0.00000
    145       1.7272      0.00000
    146       1.8233      0.00000
    147       1.8236      0.00000
    148       2.2954      0.00000
    149       2.4436      0.00000
    150       2.4438      0.00000
    151       2.4797      0.00000
    152       2.6735      0.00000
    153       2.7391      0.00000
    154       2.7399      0.00000
    155       3.1281      0.00000
    156       3.2066      0.00000
    157       3.2069      0.00000
    158       3.2421      0.00000
    159       3.2421      0.00000
    160       3.6154      0.00000
    161       4.0286      0.00000
    162       4.1431      0.00000
    163       4.1433      0.00000
    164       4.2035      0.00000
    165       4.5299      0.00000
    166       4.5303      0.00000
    167       4.5532      0.00000
    168       4.8055      0.00000
    169       4.8419      0.00000
    170       4.9104      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7612      1.00000
      2     -24.7387      1.00000
      3     -24.7246      1.00000
      4     -24.7122      1.00000
      5     -24.6711      1.00000
      6     -24.6639      1.00000
      7     -19.6400      1.00000
      8     -19.6333      1.00000
      9     -19.6062      1.00000
     10     -19.5413      1.00000
     11     -19.5337      1.00000
     12     -19.5023      1.00000
     13     -18.9550      1.00000
     14     -18.9367      1.00000
     15     -18.9307      1.00000
     16     -17.0946      1.00000
     17     -17.0534      1.00000
     18     -17.0307      1.00000
     19     -16.4754      1.00000
     20     -16.4318      1.00000
     21     -16.4222      1.00000
     22     -16.3919      1.00000
     23     -16.3386      1.00000
     24     -16.3341      1.00000
     25     -15.9547      1.00000
     26     -15.9351      1.00000
     27     -15.9188      1.00000
     28     -14.6367      1.00000
     29     -14.5982      1.00000
     30     -14.5863      1.00000
     31     -13.0999      1.00000
     32     -13.0926      1.00000
     33     -13.0316      1.00000
     34     -12.1704      1.00000
     35     -12.1599      1.00000
     36     -12.1454      1.00000
     37     -11.4346      1.00000
     38     -11.3929      1.00000
     39     -11.3616      1.00000
     40     -11.3376      1.00000
     41     -11.3348      1.00000
     42     -11.2525      1.00000
     43     -10.4895      1.00000
     44     -10.2994      1.00000
     45     -10.2479      1.00000
     46      -9.3869      1.00000
     47      -9.2500      1.00000
     48      -9.2087      1.00000
     49      -9.1288      1.00000
     50      -9.0957      1.00000
     51      -8.9183      1.00000
     52      -8.8053      1.00000
     53      -8.7977      1.00000
     54      -8.6125      1.00000
     55      -8.3374      1.00000
     56      -8.3366      1.00000
     57      -8.3324      1.00000
     58      -8.1456      1.00000
     59      -8.1284      1.00000
     60      -8.0779      1.00000
     61      -7.3510      1.00000
     62      -7.2386      1.00000
     63      -7.1874      1.00000
     64      -7.0096      1.00000
     65      -6.7510      1.00000
     66      -6.7455      1.00000
     67      -6.4957      1.00000
     68      -6.4909      1.00000
     69      -6.2729      1.00000
     70      -6.2553      1.00000
     71      -6.1101      1.00000
     72      -6.0922      1.00000
     73      -6.0390      1.00000
     74      -6.0031      1.00000
     75      -5.9033      1.00000
     76      -5.7683      1.00000
     77      -5.7182      1.00000
     78      -5.7143      1.00000
     79      -5.6512      1.00000
     80      -5.6332      1.00000
     81      -5.6087      1.00000
     82      -5.4681      1.00000
     83      -5.4631      1.00000
     84      -5.4320      1.00000
     85      -5.3210      1.00000
     86      -5.3104      1.00000
     87      -5.2958      1.00000
     88      -5.2879      1.00000
     89      -5.2355      1.00000
     90      -5.1532      1.00000
     91      -5.1460      1.00000
     92      -5.0104      1.00000
     93      -4.9871      1.00000
     94      -4.7611      1.00000
     95      -4.7371      1.00000
     96      -4.7294      1.00000
     97      -4.6348      1.00000
     98      -4.6276      1.00000
     99      -4.5699      1.00000
    100      -4.2394      1.00000
    101      -4.2256      1.00000
    102      -4.1240      1.00000
    103      -4.0823      1.00000
    104      -4.0230      1.00000
    105      -3.9532      1.00000
    106      -3.7954      1.00000
    107      -3.7623      1.00000
    108      -3.5560      1.00000
    109      -2.8079      1.00000
    110      -2.7502      1.00000
    111      -2.7157      1.00000
    112      -1.7539      1.00000
    113      -1.6450      1.00000
    114      -1.6321      1.00000
    115      -1.5602      1.00000
    116      -1.4904      1.00000
    117      -1.4221      1.00000
    118      -1.2147      0.00000
    119      -1.1804      0.00000
    120      -1.0720      0.00000
    121      -1.0108      0.00000
    122      -0.9749      0.00000
    123      -0.9374      0.00000
    124      -0.9013      0.00000
    125      -0.8696      0.00000
    126      -0.8649      0.00000
    127      -0.8370      0.00000
    128      -0.6310      0.00000
    129      -0.6123      0.00000
    130      -0.0192      0.00000
    131      -0.0044      0.00000
    132       0.0922      0.00000
    133       0.1198      0.00000
    134       0.1785      0.00000
    135       0.2415      0.00000
    136       0.2577      0.00000
    137       0.2828      0.00000
    138       0.3291      0.00000
    139       0.4933      0.00000
    140       0.4985      0.00000
    141       0.6167      0.00000
    142       0.6187      0.00000
    143       0.6221      0.00000
    144       0.6529      0.00000
    145       1.7369      0.00000
    146       1.7443      0.00000
    147       1.7963      0.00000
    148       2.3697      0.00000
    149       2.3901      0.00000
    150       2.3934      0.00000
    151       2.6007      0.00000
    152       2.6879      0.00000
    153       2.7155      0.00000
    154       2.7245      0.00000
    155       3.1670      0.00000
    156       3.1847      0.00000
    157       3.3379      0.00000
    158       3.3996      0.00000
    159       3.4752      0.00000
    160       3.5834      0.00000
    161       3.6254      0.00000
    162       3.7055      0.00000
    163       3.9800      0.00000
    164       4.2336      0.00000
    165       4.2954      0.00000
    166       4.3580      0.00000
    167       4.5049      0.00000
    168       4.6421      0.00000
    169       4.6607      0.00000
    170       4.8167      0.00000

 k-point     3 :      -0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.7699      1.00000
      2     -24.7613      1.00000
      3     -24.7007      1.00000
      4     -24.6886      1.00000
      5     -24.6795      1.00000
      6     -24.6715      1.00000
      7     -19.6474      1.00000
      8     -19.6334      1.00000
      9     -19.6127      1.00000
     10     -19.5508      1.00000
     11     -19.5098      1.00000
     12     -19.4878      1.00000
     13     -18.9528      1.00000
     14     -18.9432      1.00000
     15     -18.9322      1.00000
     16     -17.0871      1.00000
     17     -17.0667      1.00000
     18     -17.0457      1.00000
     19     -16.4835      1.00000
     20     -16.4591      1.00000
     21     -16.4038      1.00000
     22     -16.3725      1.00000
     23     -16.3301      1.00000
     24     -16.3042      1.00000
     25     -15.9662      1.00000
     26     -15.9607      1.00000
     27     -15.9524      1.00000
     28     -14.6292      1.00000
     29     -14.6055      1.00000
     30     -14.5838      1.00000
     31     -13.1191      1.00000
     32     -13.0814      1.00000
     33     -13.0387      1.00000
     34     -12.1236      1.00000
     35     -12.1171      1.00000
     36     -12.1085      1.00000
     37     -11.3839      1.00000
     38     -11.3751      1.00000
     39     -11.3681      1.00000
     40     -11.3508      1.00000
     41     -11.3140      1.00000
     42     -11.2613      1.00000
     43     -10.4666      1.00000
     44     -10.3618      1.00000
     45     -10.1997      1.00000
     46      -9.3591      1.00000
     47      -9.3000      1.00000
     48      -9.2365      1.00000
     49      -9.1144      1.00000
     50      -9.0762      1.00000
     51      -8.9605      1.00000
     52      -8.9026      1.00000
     53      -8.7162      1.00000
     54      -8.6140      1.00000
     55      -8.3756      1.00000
     56      -8.3682      1.00000
     57      -8.3621      1.00000
     58      -8.1478      1.00000
     59      -8.1182      1.00000
     60      -8.0916      1.00000
     61      -7.3132      1.00000
     62      -7.1667      1.00000
     63      -7.1076      1.00000
     64      -7.0094      1.00000
     65      -6.9160      1.00000
     66      -6.8247      1.00000
     67      -6.7709      1.00000
     68      -6.5839      1.00000
     69      -6.4196      1.00000
     70      -6.3506      1.00000
     71      -6.1074      1.00000
     72      -6.0769      1.00000
     73      -6.0440      1.00000
     74      -5.8663      1.00000
     75      -5.7985      1.00000
     76      -5.7650      1.00000
     77      -5.7452      1.00000
     78      -5.6692      1.00000
     79      -5.6684      1.00000
     80      -5.6454      1.00000
     81      -5.5887      1.00000
     82      -5.4409      1.00000
     83      -5.4200      1.00000
     84      -5.4136      1.00000
     85      -5.2573      1.00000
     86      -5.2516      1.00000
     87      -5.1223      1.00000
     88      -5.1113      1.00000
     89      -5.0529      1.00000
     90      -5.0445      1.00000
     91      -4.9686      1.00000
     92      -4.9190      1.00000
     93      -4.8542      1.00000
     94      -4.8445      1.00000
     95      -4.8282      1.00000
     96      -4.8112      1.00000
     97      -4.7477      1.00000
     98      -4.7293      1.00000
     99      -4.6702      1.00000
    100      -4.2804      1.00000
    101      -4.2704      1.00000
    102      -4.2052      1.00000
    103      -4.1833      1.00000
    104      -4.1579      1.00000
    105      -4.1068      1.00000
    106      -3.7982      1.00000
    107      -3.6073      1.00000
    108      -3.4963      1.00000
    109      -2.7745      1.00000
    110      -2.7697      1.00000
    111      -2.7284      1.00000
    112      -1.6092      1.00000
    113      -1.5131      1.00000
    114      -1.4866      1.00000
    115      -1.4760      1.00000
    116      -1.4677      1.00000
    117      -1.4505      1.00000
    118      -1.2460      0.00000
    119      -1.1849      0.00000
    120      -1.1521      0.00000
    121      -1.0477      0.00000
    122      -1.0352      0.00000
    123      -0.9583      0.00000
    124      -0.8612      0.00000
    125      -0.8398      0.00000
    126      -0.8026      0.00000
    127      -0.7908      0.00000
    128      -0.7878      0.00000
    129      -0.7816      0.00000
    130      -0.0148      0.00000
    131      -0.0055      0.00000
    132       0.0533      0.00000
    133       0.0548      0.00000
    134       0.2600      0.00000
    135       0.2878      0.00000
    136       0.3001      0.00000
    137       0.3170      0.00000
    138       0.3477      0.00000
    139       0.5135      0.00000
    140       0.5154      0.00000
    141       0.5248      0.00000
    142       0.5605      0.00000
    143       0.5992      0.00000
    144       0.6286      0.00000
    145       1.7572      0.00000
    146       1.7940      0.00000
    147       1.8283      0.00000
    148       2.3940      0.00000
    149       2.4503      0.00000
    150       2.4766      0.00000
    151       2.5020      0.00000
    152       2.6485      0.00000
    153       2.6963      0.00000
    154       2.7169      0.00000
    155       2.7399      0.00000
    156       2.9992      0.00000
    157       3.1363      0.00000
    158       3.6565      0.00000
    159       3.6619      0.00000
    160       3.7984      0.00000
    161       3.8319      0.00000
    162       4.0742      0.00000
    163       4.1464      0.00000
    164       4.1856      0.00000
    165       4.5219      0.00000
    166       4.5668      0.00000
    167       4.6824      0.00000
    168       4.8125      0.00000
    169       4.8680      0.00000
    170       4.8828      0.00000

 k-point     4 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.7581      1.00000
      2     -24.7444      1.00000
      3     -24.7265      1.00000
      4     -24.7059      1.00000
      5     -24.6738      1.00000
      6     -24.6630      1.00000
      7     -19.6421      1.00000
      8     -19.6277      1.00000
      9     -19.6120      1.00000
     10     -19.5425      1.00000
     11     -19.5257      1.00000
     12     -19.5069      1.00000
     13     -18.9510      1.00000
     14     -18.9410      1.00000
     15     -18.9305      1.00000
     16     -17.0878      1.00000
     17     -17.0629      1.00000
     18     -17.0279      1.00000
     19     -16.4659      1.00000
     20     -16.4402      1.00000
     21     -16.4226      1.00000
     22     -16.3873      1.00000
     23     -16.3476      1.00000
     24     -16.3302      1.00000
     25     -15.9631      1.00000
     26     -15.9332      1.00000
     27     -15.9131      1.00000
     28     -14.6284      1.00000
     29     -14.6061      1.00000
     30     -14.5853      1.00000
     31     -13.0985      1.00000
     32     -13.0835      1.00000
     33     -13.0442      1.00000
     34     -12.1749      1.00000
     35     -12.1619      1.00000
     36     -12.1379      1.00000
     37     -11.4466      1.00000
     38     -11.3880      1.00000
     39     -11.3602      1.00000
     40     -11.3268      1.00000
     41     -11.3189      1.00000
     42     -11.2713      1.00000
     43     -10.4547      1.00000
     44     -10.3411      1.00000
     45     -10.2574      1.00000
     46      -9.3310      1.00000
     47      -9.2581      1.00000
     48      -9.2022      1.00000
     49      -9.1591      1.00000
     50      -9.1134      1.00000
     51      -8.9120      1.00000
     52      -8.8261      1.00000
     53      -8.7524      1.00000
     54      -8.6388      1.00000
     55      -8.3367      1.00000
     56      -8.3343      1.00000
     57      -8.3327      1.00000
     58      -8.1459      1.00000
     59      -8.1176      1.00000
     60      -8.0883      1.00000
     61      -7.3349      1.00000
     62      -7.2395      1.00000
     63      -7.1471      1.00000
     64      -7.0893      1.00000
     65      -6.7732      1.00000
     66      -6.7414      1.00000
     67      -6.4664      1.00000
     68      -6.4289      1.00000
     69      -6.3032      1.00000
     70      -6.2709      1.00000
     71      -6.1243      1.00000
     72      -6.0858      1.00000
     73      -6.0280      1.00000
     74      -5.9805      1.00000
     75      -5.9003      1.00000
     76      -5.7852      1.00000
     77      -5.7369      1.00000
     78      -5.7082      1.00000
     79      -5.6599      1.00000
     80      -5.6343      1.00000
     81      -5.5844      1.00000
     82      -5.4892      1.00000
     83      -5.4545      1.00000
     84      -5.4260      1.00000
     85      -5.3350      1.00000
     86      -5.3181      1.00000
     87      -5.3063      1.00000
     88      -5.2951      1.00000
     89      -5.2606      1.00000
     90      -5.1246      1.00000
     91      -5.0944      1.00000
     92      -5.0241      1.00000
     93      -4.9967      1.00000
     94      -4.7755      1.00000
     95      -4.7240      1.00000
     96      -4.7216      1.00000
     97      -4.6512      1.00000
     98      -4.6452      1.00000
     99      -4.5402      1.00000
    100      -4.2427      1.00000
    101      -4.2161      1.00000
    102      -4.1524      1.00000
    103      -4.1150      1.00000
    104      -4.0176      1.00000
    105      -3.9258      1.00000
    106      -3.7710      1.00000
    107      -3.7207      1.00000
    108      -3.5941      1.00000
    109      -2.7935      1.00000
    110      -2.7712      1.00000
    111      -2.7265      1.00000
    112      -1.7302      1.00000
    113      -1.6494      1.00000
    114      -1.6289      1.00000
    115      -1.6075      1.00000
    116      -1.4850      1.00000
    117      -1.3905      1.00000
    118      -1.2216      0.00000
    119      -1.1514      0.00000
    120      -1.0725      0.00000
    121      -1.0342      0.00000
    122      -0.9744      0.00000
    123      -0.9288      0.00000
    124      -0.9005      0.00000
    125      -0.8841      0.00000
    126      -0.8657      0.00000
    127      -0.8299      0.00000
    128      -0.6374      0.00000
    129      -0.6115      0.00000
    130      -0.0236      0.00000
    131      -0.0024      0.00000
    132       0.0846      0.00000
    133       0.1399      0.00000
    134       0.1932      0.00000
    135       0.2233      0.00000
    136       0.2462      0.00000
    137       0.2897      0.00000
    138       0.3263      0.00000
    139       0.4933      0.00000
    140       0.5008      0.00000
    141       0.6151      0.00000
    142       0.6234      0.00000
    143       0.6272      0.00000
    144       0.6450      0.00000
    145       1.7198      0.00000
    146       1.7434      0.00000
    147       1.8158      0.00000
    148       2.3644      0.00000
    149       2.3954      0.00000
    150       2.3970      0.00000
    151       2.6652      0.00000
    152       2.6945      0.00000
    153       2.7132      0.00000
    154       2.7259      0.00000
    155       2.9754      0.00000
    156       3.1099      0.00000
    157       3.2877      0.00000
    158       3.4134      0.00000
    159       3.5208      0.00000
    160       3.6731      0.00000
    161       3.7870      0.00000
    162       3.7967      0.00000
    163       3.9253      0.00000
    164       4.2107      0.00000
    165       4.3652      0.00000
    166       4.4279      0.00000
    167       4.4512      0.00000
    168       4.5991      0.00000
    169       4.6620      0.00000
    170       4.7516      0.00000

 k-point     5 :       0.0000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.7699      1.00000
      2     -24.7613      1.00000
      3     -24.7008      1.00000
      4     -24.6885      1.00000
      5     -24.6793      1.00000
      6     -24.6716      1.00000
      7     -19.6473      1.00000
      8     -19.6334      1.00000
      9     -19.6127      1.00000
     10     -19.5508      1.00000
     11     -19.5098      1.00000
     12     -19.4878      1.00000
     13     -18.9529      1.00000
     14     -18.9431      1.00000
     15     -18.9323      1.00000
     16     -17.0871      1.00000
     17     -17.0665      1.00000
     18     -17.0458      1.00000
     19     -16.4835      1.00000
     20     -16.4591      1.00000
     21     -16.4038      1.00000
     22     -16.3725      1.00000
     23     -16.3300      1.00000
     24     -16.3043      1.00000
     25     -15.9661      1.00000
     26     -15.9607      1.00000
     27     -15.9523      1.00000
     28     -14.6293      1.00000
     29     -14.6054      1.00000
     30     -14.5838      1.00000
     31     -13.1191      1.00000
     32     -13.0814      1.00000
     33     -13.0387      1.00000
     34     -12.1236      1.00000
     35     -12.1171      1.00000
     36     -12.1085      1.00000
     37     -11.3839      1.00000
     38     -11.3751      1.00000
     39     -11.3681      1.00000
     40     -11.3508      1.00000
     41     -11.3139      1.00000
     42     -11.2614      1.00000
     43     -10.4666      1.00000
     44     -10.3618      1.00000
     45     -10.1997      1.00000
     46      -9.3590      1.00000
     47      -9.3000      1.00000
     48      -9.2364      1.00000
     49      -9.1145      1.00000
     50      -9.0762      1.00000
     51      -8.9606      1.00000
     52      -8.9026      1.00000
     53      -8.7162      1.00000
     54      -8.6141      1.00000
     55      -8.3755      1.00000
     56      -8.3683      1.00000
     57      -8.3620      1.00000
     58      -8.1478      1.00000
     59      -8.1182      1.00000
     60      -8.0916      1.00000
     61      -7.3132      1.00000
     62      -7.1666      1.00000
     63      -7.1076      1.00000
     64      -7.0093      1.00000
     65      -6.9160      1.00000
     66      -6.8248      1.00000
     67      -6.7710      1.00000
     68      -6.5839      1.00000
     69      -6.4195      1.00000
     70      -6.3506      1.00000
     71      -6.1075      1.00000
     72      -6.0769      1.00000
     73      -6.0441      1.00000
     74      -5.8663      1.00000
     75      -5.7985      1.00000
     76      -5.7650      1.00000
     77      -5.7451      1.00000
     78      -5.6693      1.00000
     79      -5.6684      1.00000
     80      -5.6454      1.00000
     81      -5.5887      1.00000
     82      -5.4409      1.00000
     83      -5.4200      1.00000
     84      -5.4137      1.00000
     85      -5.2573      1.00000
     86      -5.2516      1.00000
     87      -5.1223      1.00000
     88      -5.1113      1.00000
     89      -5.0529      1.00000
     90      -5.0445      1.00000
     91      -4.9685      1.00000
     92      -4.9190      1.00000
     93      -4.8542      1.00000
     94      -4.8445      1.00000
     95      -4.8281      1.00000
     96      -4.8112      1.00000
     97      -4.7477      1.00000
     98      -4.7292      1.00000
     99      -4.6702      1.00000
    100      -4.2804      1.00000
    101      -4.2705      1.00000
    102      -4.2052      1.00000
    103      -4.1834      1.00000
    104      -4.1580      1.00000
    105      -4.1067      1.00000
    106      -3.7983      1.00000
    107      -3.6072      1.00000
    108      -3.4964      1.00000
    109      -2.7745      1.00000
    110      -2.7697      1.00000
    111      -2.7284      1.00000
    112      -1.6091      1.00000
    113      -1.5132      1.00000
    114      -1.4866      1.00000
    115      -1.4760      1.00000
    116      -1.4677      1.00000
    117      -1.4505      1.00000
    118      -1.2460      0.00000
    119      -1.1850      0.00000
    120      -1.1520      0.00000
    121      -1.0477      0.00000
    122      -1.0352      0.00000
    123      -0.9583      0.00000
    124      -0.8612      0.00000
    125      -0.8397      0.00000
    126      -0.8026      0.00000
    127      -0.7908      0.00000
    128      -0.7878      0.00000
    129      -0.7816      0.00000
    130      -0.0148      0.00000
    131      -0.0056      0.00000
    132       0.0533      0.00000
    133       0.0549      0.00000
    134       0.2600      0.00000
    135       0.2879      0.00000
    136       0.3001      0.00000
    137       0.3170      0.00000
    138       0.3477      0.00000
    139       0.5135      0.00000
    140       0.5154      0.00000
    141       0.5248      0.00000
    142       0.5605      0.00000
    143       0.5992      0.00000
    144       0.6286      0.00000
    145       1.7573      0.00000
    146       1.7939      0.00000
    147       1.8283      0.00000
    148       2.3940      0.00000
    149       2.4503      0.00000
    150       2.4766      0.00000
    151       2.5020      0.00000
    152       2.6485      0.00000
    153       2.6963      0.00000
    154       2.7168      0.00000
    155       2.7399      0.00000
    156       2.9992      0.00000
    157       3.1363      0.00000
    158       3.6565      0.00000
    159       3.6619      0.00000
    160       3.7984      0.00000
    161       3.8319      0.00000
    162       4.0742      0.00000
    163       4.1464      0.00000
    164       4.1856      0.00000
    165       4.5219      0.00000
    166       4.5667      0.00000
    167       4.6823      0.00000
    168       4.8114      0.00000
    169       4.8278      0.00000
    170       4.8977      0.00000

 k-point     6 :       0.3333   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.7581      1.00000
      2     -24.7443      1.00000
      3     -24.7266      1.00000
      4     -24.7058      1.00000
      5     -24.6739      1.00000
      6     -24.6629      1.00000
      7     -19.6421      1.00000
      8     -19.6277      1.00000
      9     -19.6120      1.00000
     10     -19.5425      1.00000
     11     -19.5257      1.00000
     12     -19.5069      1.00000
     13     -18.9510      1.00000
     14     -18.9411      1.00000
     15     -18.9305      1.00000
     16     -17.0877      1.00000
     17     -17.0630      1.00000
     18     -17.0278      1.00000
     19     -16.4659      1.00000
     20     -16.4402      1.00000
     21     -16.4226      1.00000
     22     -16.3873      1.00000
     23     -16.3475      1.00000
     24     -16.3302      1.00000
     25     -15.9632      1.00000
     26     -15.9332      1.00000
     27     -15.9131      1.00000
     28     -14.6284      1.00000
     29     -14.6061      1.00000
     30     -14.5853      1.00000
     31     -13.0986      1.00000
     32     -13.0835      1.00000
     33     -13.0442      1.00000
     34     -12.1749      1.00000
     35     -12.1618      1.00000
     36     -12.1379      1.00000
     37     -11.4466      1.00000
     38     -11.3880      1.00000
     39     -11.3602      1.00000
     40     -11.3269      1.00000
     41     -11.3189      1.00000
     42     -11.2713      1.00000
     43     -10.4547      1.00000
     44     -10.3411      1.00000
     45     -10.2574      1.00000
     46      -9.3310      1.00000
     47      -9.2581      1.00000
     48      -9.2022      1.00000
     49      -9.1591      1.00000
     50      -9.1134      1.00000
     51      -8.9119      1.00000
     52      -8.8262      1.00000
     53      -8.7524      1.00000
     54      -8.6388      1.00000
     55      -8.3367      1.00000
     56      -8.3343      1.00000
     57      -8.3326      1.00000
     58      -8.1459      1.00000
     59      -8.1176      1.00000
     60      -8.0883      1.00000
     61      -7.3349      1.00000
     62      -7.2395      1.00000
     63      -7.1471      1.00000
     64      -7.0892      1.00000
     65      -6.7732      1.00000
     66      -6.7415      1.00000
     67      -6.4664      1.00000
     68      -6.4289      1.00000
     69      -6.3032      1.00000
     70      -6.2709      1.00000
     71      -6.1243      1.00000
     72      -6.0858      1.00000
     73      -6.0280      1.00000
     74      -5.9805      1.00000
     75      -5.9003      1.00000
     76      -5.7852      1.00000
     77      -5.7370      1.00000
     78      -5.7082      1.00000
     79      -5.6598      1.00000
     80      -5.6344      1.00000
     81      -5.5844      1.00000
     82      -5.4892      1.00000
     83      -5.4545      1.00000
     84      -5.4261      1.00000
     85      -5.3350      1.00000
     86      -5.3181      1.00000
     87      -5.3063      1.00000
     88      -5.2951      1.00000
     89      -5.2605      1.00000
     90      -5.1245      1.00000
     91      -5.0944      1.00000
     92      -5.0241      1.00000
     93      -4.9967      1.00000
     94      -4.7755      1.00000
     95      -4.7240      1.00000
     96      -4.7216      1.00000
     97      -4.6513      1.00000
     98      -4.6452      1.00000
     99      -4.5402      1.00000
    100      -4.2427      1.00000
    101      -4.2161      1.00000
    102      -4.1524      1.00000
    103      -4.1150      1.00000
    104      -4.0176      1.00000
    105      -3.9258      1.00000
    106      -3.7710      1.00000
    107      -3.7207      1.00000
    108      -3.5941      1.00000
    109      -2.7935      1.00000
    110      -2.7712      1.00000
    111      -2.7265      1.00000
    112      -1.7302      1.00000
    113      -1.6494      1.00000
    114      -1.6289      1.00000
    115      -1.6075      1.00000
    116      -1.4850      1.00000
    117      -1.3905      1.00000
    118      -1.2216      0.00000
    119      -1.1514      0.00000
    120      -1.0725      0.00000
    121      -1.0342      0.00000
    122      -0.9743      0.00000
    123      -0.9288      0.00000
    124      -0.9005      0.00000
    125      -0.8841      0.00000
    126      -0.8657      0.00000
    127      -0.8299      0.00000
    128      -0.6375      0.00000
    129      -0.6115      0.00000
    130      -0.0236      0.00000
    131      -0.0024      0.00000
    132       0.0846      0.00000
    133       0.1399      0.00000
    134       0.1932      0.00000
    135       0.2233      0.00000
    136       0.2463      0.00000
    137       0.2897      0.00000
    138       0.3263      0.00000
    139       0.4933      0.00000
    140       0.5008      0.00000
    141       0.6151      0.00000
    142       0.6234      0.00000
    143       0.6272      0.00000
    144       0.6450      0.00000
    145       1.7198      0.00000
    146       1.7434      0.00000
    147       1.8158      0.00000
    148       2.3644      0.00000
    149       2.3953      0.00000
    150       2.3970      0.00000
    151       2.6652      0.00000
    152       2.6945      0.00000
    153       2.7132      0.00000
    154       2.7259      0.00000
    155       2.9754      0.00000
    156       3.1099      0.00000
    157       3.2877      0.00000
    158       3.4134      0.00000
    159       3.5208      0.00000
    160       3.6731      0.00000
    161       3.7870      0.00000
    162       3.7967      0.00000
    163       3.9253      0.00000
    164       4.2107      0.00000
    165       4.3652      0.00000
    166       4.4279      0.00000
    167       4.4511      0.00000
    168       4.5990      0.00000
    169       4.6549      0.00000
    170       4.7267      0.00000

 k-point     7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.7700      1.00000
      2     -24.7612      1.00000
      3     -24.7010      1.00000
      4     -24.6884      1.00000
      5     -24.6791      1.00000
      6     -24.6717      1.00000
      7     -19.6479      1.00000
      8     -19.6323      1.00000
      9     -19.6131      1.00000
     10     -19.5513      1.00000
     11     -19.5089      1.00000
     12     -19.4883      1.00000
     13     -18.9532      1.00000
     14     -18.9424      1.00000
     15     -18.9327      1.00000
     16     -17.0874      1.00000
     17     -17.0662      1.00000
     18     -17.0459      1.00000
     19     -16.4834      1.00000
     20     -16.4594      1.00000
     21     -16.4033      1.00000
     22     -16.3727      1.00000
     23     -16.3307      1.00000
     24     -16.3038      1.00000
     25     -15.9665      1.00000
     26     -15.9601      1.00000
     27     -15.9526      1.00000
     28     -14.6295      1.00000
     29     -14.6048      1.00000
     30     -14.5841      1.00000
     31     -13.1194      1.00000
     32     -13.0808      1.00000
     33     -13.0390      1.00000
     34     -12.1242      1.00000
     35     -12.1160      1.00000
     36     -12.1090      1.00000
     37     -11.3851      1.00000
     38     -11.3750      1.00000
     39     -11.3675      1.00000
     40     -11.3503      1.00000
     41     -11.3135      1.00000
     42     -11.2618      1.00000
     43     -10.4668      1.00000
     44     -10.3613      1.00000
     45     -10.2000      1.00000
     46      -9.3594      1.00000
     47      -9.3000      1.00000
     48      -9.2361      1.00000
     49      -9.1147      1.00000
     50      -9.0756      1.00000
     51      -8.9607      1.00000
     52      -8.9028      1.00000
     53      -8.7160      1.00000
     54      -8.6142      1.00000
     55      -8.3758      1.00000
     56      -8.3677      1.00000
     57      -8.3623      1.00000
     58      -8.1477      1.00000
     59      -8.1184      1.00000
     60      -8.0914      1.00000
     61      -7.3129      1.00000
     62      -7.1668      1.00000
     63      -7.1074      1.00000
     64      -7.0099      1.00000
     65      -6.9162      1.00000
     66      -6.8250      1.00000
     67      -6.7707      1.00000
     68      -6.5834      1.00000
     69      -6.4195      1.00000
     70      -6.3508      1.00000
     71      -6.1075      1.00000
     72      -6.0770      1.00000
     73      -6.0439      1.00000
     74      -5.8658      1.00000
     75      -5.7988      1.00000
     76      -5.7654      1.00000
     77      -5.7444      1.00000
     78      -5.6700      1.00000
     79      -5.6688      1.00000
     80      -5.6446      1.00000
     81      -5.5884      1.00000
     82      -5.4409      1.00000
     83      -5.4202      1.00000
     84      -5.4138      1.00000
     85      -5.2574      1.00000
     86      -5.2513      1.00000
     87      -5.1222      1.00000
     88      -5.1114      1.00000
     89      -5.0531      1.00000
     90      -5.0446      1.00000
     91      -4.9690      1.00000
     92      -4.9186      1.00000
     93      -4.8540      1.00000
     94      -4.8445      1.00000
     95      -4.8281      1.00000
     96      -4.8110      1.00000
     97      -4.7476      1.00000
     98      -4.7300      1.00000
     99      -4.6699      1.00000
    100      -4.2810      1.00000
    101      -4.2701      1.00000
    102      -4.2051      1.00000
    103      -4.1827      1.00000
    104      -4.1575      1.00000
    105      -4.1075      1.00000
    106      -3.7984      1.00000
    107      -3.6074      1.00000
    108      -3.4961      1.00000
    109      -2.7745      1.00000
    110      -2.7695      1.00000
    111      -2.7286      1.00000
    112      -1.6094      1.00000
    113      -1.5127      1.00000
    114      -1.4864      1.00000
    115      -1.4760      1.00000
    116      -1.4682      1.00000
    117      -1.4503      1.00000
    118      -1.2465      0.00000
    119      -1.1847      0.00000
    120      -1.1523      0.00000
    121      -1.0472      0.00000
    122      -1.0348      0.00000
    123      -0.9588      0.00000
    124      -0.8611      0.00000
    125      -0.8396      0.00000
    126      -0.8028      0.00000
    127      -0.7909      0.00000
    128      -0.7874      0.00000
    129      -0.7819      0.00000
    130      -0.0147      0.00000
    131      -0.0058      0.00000
    132       0.0533      0.00000
    133       0.0550      0.00000
    134       0.2600      0.00000
    135       0.2879      0.00000
    136       0.3002      0.00000
    137       0.3170      0.00000
    138       0.3476      0.00000
    139       0.5136      0.00000
    140       0.5152      0.00000
    141       0.5251      0.00000
    142       0.5602      0.00000
    143       0.5993      0.00000
    144       0.6288      0.00000
    145       1.7575      0.00000
    146       1.7939      0.00000
    147       1.8280      0.00000
    148       2.3939      0.00000
    149       2.4501      0.00000
    150       2.4767      0.00000
    151       2.5021      0.00000
    152       2.6485      0.00000
    153       2.6967      0.00000
    154       2.7161      0.00000
    155       2.7404      0.00000
    156       2.9990      0.00000
    157       3.1361      0.00000
    158       3.6564      0.00000
    159       3.6619      0.00000
    160       3.7985      0.00000
    161       3.8321      0.00000
    162       4.0743      0.00000
    163       4.1465      0.00000
    164       4.1855      0.00000
    165       4.5221      0.00000
    166       4.5667      0.00000
    167       4.6825      0.00000
    168       4.8120      0.00000
    169       4.8192      0.00000
    170       4.9054      0.00000

 k-point     8 :       0.3333    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.7557      1.00000
      2     -24.7517      1.00000
      3     -24.7140      1.00000
      4     -24.7085      1.00000
      5     -24.6849      1.00000
      6     -24.6569      1.00000
      7     -19.6336      1.00000
      8     -19.6276      1.00000
      9     -19.6234      1.00000
     10     -19.5348      1.00000
     11     -19.5220      1.00000
     12     -19.5159      1.00000
     13     -18.9508      1.00000
     14     -18.9485      1.00000
     15     -18.9222      1.00000
     16     -17.0901      1.00000
     17     -17.0877      1.00000
     18     -17.0011      1.00000
     19     -16.4494      1.00000
     20     -16.4472      1.00000
     21     -16.4348      1.00000
     22     -16.3798      1.00000
     23     -16.3642      1.00000
     24     -16.3165      1.00000
     25     -15.9571      1.00000
     26     -15.9516      1.00000
     27     -15.9013      1.00000
     28     -14.6306      1.00000
     29     -14.6257      1.00000
     30     -14.5675      1.00000
     31     -13.1165      1.00000
     32     -13.0562      1.00000
     33     -13.0466      1.00000
     34     -12.1830      1.00000
     35     -12.1457      1.00000
     36     -12.1400      1.00000
     37     -11.4908      1.00000
     38     -11.3997      1.00000
     39     -11.3390      1.00000
     40     -11.3301      1.00000
     41     -11.2890      1.00000
     42     -11.2787      1.00000
     43     -10.4446      1.00000
     44     -10.4216      1.00000
     45     -10.1606      1.00000
     46      -9.2967      1.00000
     47      -9.2847      1.00000
     48      -9.2474      1.00000
     49      -9.0827      1.00000
     50      -9.0625      1.00000
     51      -8.9878      1.00000
     52      -8.9797      1.00000
     53      -8.6561      1.00000
     54      -8.6281      1.00000
     55      -8.3373      1.00000
     56      -8.3366      1.00000
     57      -8.3333      1.00000
     58      -8.1697      1.00000
     59      -8.0921      1.00000
     60      -8.0863      1.00000
     61      -7.2798      1.00000
     62      -7.2256      1.00000
     63      -7.0747      1.00000
     64      -7.0637      1.00000
     65      -6.8978      1.00000
     66      -6.8630      1.00000
     67      -6.4113      1.00000
     68      -6.3685      1.00000
     69      -6.3674      1.00000
     70      -6.2234      1.00000
     71      -6.1944      1.00000
     72      -6.0640      1.00000
     73      -6.0513      1.00000
     74      -5.8877      1.00000
     75      -5.8752      1.00000
     76      -5.8013      1.00000
     77      -5.7958      1.00000
     78      -5.6955      1.00000
     79      -5.6784      1.00000
     80      -5.6027      1.00000
     81      -5.5887      1.00000
     82      -5.5454      1.00000
     83      -5.3982      1.00000
     84      -5.3888      1.00000
     85      -5.3672      1.00000
     86      -5.3453      1.00000
     87      -5.3208      1.00000
     88      -5.2728      1.00000
     89      -5.2672      1.00000
     90      -5.0990      1.00000
     91      -5.0891      1.00000
     92      -4.9987      1.00000
     93      -4.9906      1.00000
     94      -4.8105      1.00000
     95      -4.7275      1.00000
     96      -4.7243      1.00000
     97      -4.6493      1.00000
     98      -4.5920      1.00000
     99      -4.5629      1.00000
    100      -4.2316      1.00000
    101      -4.2226      1.00000
    102      -4.1572      1.00000
    103      -4.1041      1.00000
    104      -4.1026      1.00000
    105      -3.8659      1.00000
    106      -3.8352      1.00000
    107      -3.6676      1.00000
    108      -3.6395      1.00000
    109      -2.7566      1.00000
    110      -2.7555      1.00000
    111      -2.7185      1.00000
    112      -1.7273      1.00000
    113      -1.6934      1.00000
    114      -1.6582      1.00000
    115      -1.6181      1.00000
    116      -1.4059      1.00000
    117      -1.3896      1.00000
    118      -1.1941      0.00000
    119      -1.1696      0.00000
    120      -1.1073      0.00000
    121      -1.0188      0.00000
    122      -1.0068      0.00000
    123      -0.9055      0.00000
    124      -0.9052      0.00000
    125      -0.9001      0.00000
    126      -0.8346      0.00000
    127      -0.8288      0.00000
    128      -0.6625      0.00000
    129      -0.5985      0.00000
    130      -0.0445      0.00000
    131       0.0103      0.00000
    132       0.1049      0.00000
    133       0.1239      0.00000
    134       0.1691      0.00000
    135       0.2087      0.00000
    136       0.2242      0.00000
    137       0.3293      0.00000
    138       0.3299      0.00000
    139       0.4906      0.00000
    140       0.5073      0.00000
    141       0.6176      0.00000
    142       0.6222      0.00000
    143       0.6427      0.00000
    144       0.6471      0.00000
    145       1.6954      0.00000
    146       1.7805      0.00000
    147       1.7982      0.00000
    148       2.3779      0.00000
    149       2.3854      0.00000
    150       2.3863      0.00000
    151       2.6964      0.00000
    152       2.6997      0.00000
    153       2.7382      0.00000
    154       2.7878      0.00000
    155       2.8470      0.00000
    156       3.0220      0.00000
    157       3.3898      0.00000
    158       3.4459      0.00000
    159       3.5111      0.00000
    160       3.6333      0.00000
    161       3.6661      0.00000
    162       4.0051      0.00000
    163       4.0357      0.00000
    164       4.1317      0.00000
    165       4.1590      0.00000
    166       4.3394      0.00000
    167       4.5155      0.00000
    168       4.5378      0.00000
    169       4.6938      0.00000
    170       4.8812      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
-11.218  -0.013  -0.056   0.164   0.019 -11.593  -0.013  -0.054
 -0.013 -11.345   0.012  -0.018  -0.051  -0.013 -11.718   0.011
 -0.056   0.012 -11.252  -0.084  -0.053  -0.054   0.011 -11.627
  0.164  -0.018  -0.084 -11.051   0.031   0.160  -0.018  -0.082
  0.019  -0.051  -0.053   0.031 -11.293   0.019  -0.049  -0.052
-11.593  -0.013  -0.054   0.160   0.019 -11.931  -0.012  -0.053
 -0.013 -11.718   0.011  -0.018  -0.049  -0.012 -12.052   0.011
 -0.054   0.011 -11.627  -0.082  -0.052  -0.053   0.011 -11.964
  0.160  -0.018  -0.082 -11.431   0.030   0.155  -0.017  -0.080
  0.019  -0.049  -0.052   0.030 -11.667   0.018  -0.048  -0.050
 -0.011  -0.034  -0.009   0.005  -0.028  -0.011  -0.034  -0.008
 -0.022  -0.064  -0.017   0.010  -0.052  -0.021  -0.063  -0.016
  0.003   0.013  -0.008  -0.001  -0.009   0.003   0.012  -0.007
 -0.001   0.004   0.015   0.001   0.001  -0.000   0.004   0.014
  0.008  -0.001  -0.002   0.014   0.003   0.008  -0.000  -0.002
  0.002   0.010  -0.009  -0.001  -0.008   0.002   0.010  -0.009
 -0.001   0.000   0.011  -0.000   0.002  -0.001   0.001   0.011
  0.008  -0.001  -0.003   0.014   0.003   0.008  -0.001  -0.003
 pseudopotential strength for first ion, spin component:           2
 -8.789  -0.009   0.047  -0.066  -0.028  -9.243  -0.008   0.046
 -0.009  -8.780   0.062   0.041  -0.057  -0.008  -9.233   0.061
  0.047   0.062  -8.754   0.076  -0.099   0.046   0.061  -9.208
 -0.066   0.041   0.076  -8.840  -0.051  -0.064   0.040   0.075
 -0.028  -0.057  -0.099  -0.051  -8.721  -0.027  -0.055  -0.096
 -9.243  -0.008   0.046  -0.064  -0.027  -9.656  -0.008   0.045
 -0.008  -9.233   0.061   0.040  -0.055  -0.008  -9.647   0.059
  0.046   0.061  -9.208   0.075  -0.096   0.045   0.059  -9.622
 -0.064   0.040   0.075  -9.293  -0.050  -0.063   0.039   0.073
 -0.027  -0.055  -0.096  -0.050  -9.175  -0.026  -0.054  -0.094
  0.003   0.005   0.006   0.002  -0.005   0.003   0.005   0.006
  0.005   0.011   0.012   0.004  -0.008   0.005   0.012   0.012
  0.007   0.031  -0.001   0.004  -0.017   0.007   0.030  -0.001
  0.004   0.028   0.040   0.009  -0.006   0.004   0.027   0.038
  0.012   0.004   0.000   0.020   0.002   0.012   0.004   0.000
  0.008   0.035  -0.000   0.005  -0.019   0.008   0.034  -0.000
  0.005   0.032   0.045   0.011  -0.007   0.004   0.031   0.043
  0.013   0.005   0.000   0.022   0.002   0.013   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  7.555  -0.638   1.536  -1.474  -1.826  -5.676   0.599  -1.631   1.586   1.856   0.422  -0.010   0.142   0.184  -0.049  -0.004
 -0.638   6.223   1.294   1.057   0.101   0.601  -4.501  -1.410  -1.102  -0.036   0.072  -0.001   0.251   0.526   0.154   0.002
  1.536   1.294   5.379  -0.045  -0.896  -1.635  -1.409  -3.610  -0.086   0.953   0.212   0.008   0.305   0.435   0.078  -0.023
 -1.474   1.057  -0.045   4.703   0.669   1.584  -1.104  -0.082  -2.715  -0.621  -0.152   0.013   0.157   0.121  -0.138  -0.011
 -1.826   0.101  -0.896   0.669   4.714   1.856  -0.037   0.955  -0.625  -2.914  -0.123  -0.021  -0.061  -0.205  -0.102  -0.009
 -5.676   0.601  -1.635   1.584   1.856   5.149  -0.583   1.668  -1.556  -1.874  -0.416   0.033  -0.134  -0.184   0.031   0.010
  0.599  -4.501  -1.409  -1.104  -0.037  -0.583   4.018   1.501   1.126  -0.017  -0.044  -0.008  -0.280  -0.549  -0.155   0.020
 -1.631  -1.410  -3.610  -0.082   0.955   1.668   1.501   3.115   0.100  -0.995  -0.206   0.005  -0.309  -0.466  -0.072   0.028
  1.586  -1.102  -0.086  -2.715  -0.625  -1.556   1.126   0.100   2.202   0.637   0.148  -0.019  -0.147  -0.140   0.104   0.015
  1.856  -0.036   0.953  -0.621  -2.914  -1.874  -0.017  -0.995   0.637   2.343   0.147  -0.003   0.079   0.208   0.097  -0.002
  0.422   0.072   0.212  -0.152  -0.123  -0.416  -0.044  -0.206   0.148   0.147   1.874  -0.281  -0.094  -0.161  -0.031   0.019
 -0.010  -0.001   0.008   0.013  -0.021   0.033  -0.008   0.005  -0.019  -0.003  -0.281   0.053   0.018   0.031   0.006  -0.003
  0.142   0.251   0.305   0.157  -0.061  -0.134  -0.280  -0.309  -0.147   0.079  -0.094   0.018   0.243  -0.006  -0.035  -0.028
  0.184   0.526   0.435   0.121  -0.205  -0.184  -0.549  -0.466  -0.140   0.208  -0.161   0.031  -0.006   0.224   0.011   0.001
 -0.049   0.154   0.078  -0.138  -0.102   0.031  -0.155  -0.072   0.104   0.097  -0.031   0.006  -0.035   0.011   0.271   0.005
 -0.004   0.002  -0.023  -0.011  -0.009   0.010   0.020   0.028   0.015  -0.002   0.019  -0.003  -0.028   0.001   0.005   0.005
 -0.007  -0.022  -0.004  -0.003   0.009   0.012   0.047   0.034   0.011  -0.016   0.032  -0.005   0.001  -0.025  -0.002   0.000
  0.011  -0.010  -0.003   0.021   0.009  -0.005   0.015   0.005  -0.012  -0.009   0.006  -0.001   0.006  -0.002  -0.034  -0.001
 total augmentation occupancy for first ion, spin component:           2
  5.612  -0.592   1.053  -1.409  -1.244  -3.439   0.470  -0.758   0.960   0.949   0.113   0.052   0.038   0.087  -0.006   0.010
 -0.592   4.727   0.631   0.725   0.266   0.470  -2.627  -0.443  -0.527  -0.213   0.106  -0.011   0.081   0.173   0.047   0.031
  1.053   0.631   3.978   0.130  -0.465  -0.757  -0.445  -2.107   0.006   0.343   0.086   0.033   0.122   0.143   0.026   0.009
 -1.409   0.725   0.130   3.370   0.405   0.960  -0.527   0.004  -1.816  -0.364  -0.029  -0.012   0.022   0.048  -0.033   0.006
 -1.244   0.266  -0.465   0.405   3.870   0.950  -0.211   0.344  -0.363  -1.991   0.012  -0.051  -0.028  -0.077  -0.031  -0.016
 -3.439   0.470  -0.757   0.960   0.950   2.037  -0.349   0.524  -0.676  -0.685  -0.062  -0.042  -0.030  -0.056   0.004  -0.007
  0.470  -2.627  -0.445  -0.527  -0.211  -0.349   1.390   0.277   0.369   0.164  -0.058   0.002  -0.044  -0.098  -0.026  -0.021
 -0.758  -0.443  -2.107   0.004   0.344   0.524   0.277   1.051  -0.034  -0.241  -0.048  -0.026  -0.068  -0.081  -0.017  -0.009
  0.960  -0.527   0.006  -1.816  -0.363  -0.676   0.369  -0.034   0.878   0.265   0.016   0.011  -0.015  -0.019   0.024  -0.005
  0.949  -0.213   0.343  -0.364  -1.991  -0.685   0.164  -0.241   0.265   0.985  -0.004   0.031   0.012   0.042   0.017   0.009
  0.113   0.106   0.086  -0.029   0.012  -0.062  -0.058  -0.048   0.016  -0.004  -0.191   0.094   0.014   0.025   0.005  -0.001
  0.052  -0.011   0.033  -0.012  -0.051  -0.042   0.002  -0.026   0.011   0.031   0.094  -0.020  -0.003  -0.005  -0.001   0.001
  0.038   0.081   0.122   0.022  -0.028  -0.030  -0.044  -0.068  -0.015   0.012   0.014  -0.003   0.003   0.010   0.003   0.006
  0.087   0.173   0.143   0.048  -0.077  -0.056  -0.098  -0.081  -0.019   0.042   0.025  -0.005   0.010   0.015   0.003   0.000
 -0.006   0.047   0.026  -0.033  -0.031   0.004  -0.026  -0.017   0.024   0.017   0.005  -0.001   0.003   0.003  -0.002  -0.000
  0.010   0.031   0.009   0.006  -0.016  -0.007  -0.021  -0.009  -0.005   0.009  -0.001   0.001   0.006   0.000  -0.000  -0.001
  0.011   0.036   0.043   0.011  -0.011  -0.009  -0.027  -0.029  -0.008   0.008  -0.002   0.002   0.001   0.006   0.000   0.000
  0.005   0.007   0.005   0.007  -0.002  -0.003  -0.006  -0.004  -0.003   0.002  -0.000   0.000  -0.001   0.000   0.006   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.332   0.423   6.043   6.799
  2        0.332   0.423   6.043   6.799
  3        0.332   0.423   6.043   6.799
  4        0.332   0.423   6.043   6.799
  5        0.332   0.423   6.043   6.799
  6        0.332   0.423   6.043   6.799
  7        0.633   0.049   0.000   0.682
  8        0.633   0.049   0.000   0.682
  9        0.633   0.049   0.000   0.682
 10        0.633   0.049   0.000   0.682
 11        0.634   0.049   0.000   0.683
 12        0.633   0.049   0.000   0.682
 13        0.867   1.780   0.000   2.646
 14        0.867   1.780   0.000   2.646
 15        0.867   1.780   0.000   2.646
 16        0.867   1.780   0.000   2.646
 17        0.867   1.780   0.000   2.647
 18        0.867   1.780   0.000   2.646
 19        0.867   1.780   0.000   2.646
 20        0.867   1.780   0.000   2.646
 21        0.867   1.780   0.000   2.646
 22        0.867   1.780   0.000   2.646
 23        0.867   1.780   0.000   2.647
 24        0.867   1.780   0.000   2.647
 25        0.862   1.787   0.000   2.649
 26        0.862   1.787   0.000   2.649
 27        0.862   1.787   0.000   2.649
 28        0.862   1.787   0.000   2.649
 29        0.862   1.787   0.000   2.649
 30        0.862   1.787   0.000   2.649
 31        1.248   2.610   0.000   3.858
 32        1.248   2.610   0.000   3.858
 33        1.248   2.610   0.000   3.858
 34        1.248   2.610   0.000   3.858
 35        1.248   2.610   0.000   3.858
 36        1.248   2.610   0.000   3.858
 37        1.248   2.610   0.000   3.858
 38        1.248   2.610   0.000   3.858
 39        1.248   2.610   0.000   3.858
 40        1.248   2.610   0.000   3.858
 41        1.248   2.610   0.000   3.858
 42        1.248   2.610   0.000   3.858
 43        1.257   2.573   0.000   3.830
 44        1.257   2.574   0.000   3.830
 45        1.257   2.573   0.000   3.830
 46        1.257   2.573   0.000   3.830
 47        1.257   2.573   0.000   3.830
 48        1.257   2.573   0.000   3.830
 49        1.599   3.532   0.000   5.131
 50        1.599   3.532   0.000   5.131
 51        1.599   3.532   0.000   5.131
 52        1.599   3.532   0.000   5.131
 53        1.599   3.532   0.000   5.131
 54        1.599   3.532   0.000   5.131
------------------------------------------------
tot       53.473 102.865  36.259 192.597
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.039   3.446   3.506
  2        0.021   0.039   3.445   3.505
  3        0.021   0.039   3.446   3.506
  4        0.021   0.039   3.445   3.506
  5        0.021   0.039   3.445   3.505
  6        0.021   0.039   3.446   3.506
  7        0.001   0.000   0.000   0.001
  8        0.001   0.000   0.000   0.001
  9        0.001   0.000   0.000   0.001
 10        0.001   0.000   0.000   0.001
 11        0.001   0.000   0.000   0.001
 12        0.001   0.000   0.000   0.001
 13        0.002   0.010   0.000   0.012
 14        0.002   0.010   0.000   0.012
 15        0.002   0.010   0.000   0.012
 16        0.002   0.010   0.000   0.012
 17        0.002   0.010   0.000   0.012
 18        0.002   0.010   0.000   0.012
 19        0.002   0.010   0.000   0.012
 20        0.002   0.010   0.000   0.012
 21        0.002   0.010   0.000   0.012
 22        0.002   0.010   0.000   0.012
 23        0.002   0.010   0.000   0.012
 24        0.002   0.010   0.000   0.012
 25        0.001   0.002   0.000   0.003
 26        0.001   0.002   0.000   0.003
 27        0.001   0.002   0.000   0.003
 28        0.001   0.002   0.000   0.003
 29        0.001   0.002   0.000   0.003
 30        0.001   0.002   0.000   0.003
 31        0.009   0.026   0.000   0.035
 32        0.009   0.026   0.000   0.035
 33        0.009   0.026   0.000   0.035
 34        0.009   0.026   0.000   0.035
 35        0.009   0.026   0.000   0.035
 36        0.009   0.026   0.000   0.035
 37        0.009   0.026   0.000   0.035
 38        0.009   0.026   0.000   0.035
 39        0.009   0.026   0.000   0.035
 40        0.009   0.026   0.000   0.035
 41        0.009   0.026   0.000   0.035
 42        0.009   0.026   0.000   0.035
 43        0.014   0.018   0.000   0.032
 44        0.014   0.018   0.000   0.032
 45        0.014   0.018   0.000   0.032
 46        0.014   0.018   0.000   0.032
 47        0.014   0.018   0.000   0.032
 48        0.014   0.018   0.000   0.032
 49        0.008   0.146   0.000   0.155
 50        0.008   0.146   0.000   0.155
 51        0.008   0.146   0.000   0.155
 52        0.008   0.146   0.000   0.155
 53        0.008   0.146   0.000   0.154
 54        0.008   0.146   0.000   0.155
------------------------------------------------
tot        0.413   1.659  20.673  22.745
 
    FORLOC:  cpu time    0.0200: real time    0.0200
    FORNL :  cpu time    4.5990: real time    4.6012
    STRESS:  cpu time    5.4690: real time    5.4717
    FORCOR:  cpu time    0.2086: real time    0.2098
    OFIELD:  cpu time    0.0006: real time    0.0013

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

         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)   -5.09182

 E6    (eV) :    -3.3836
 E8    (eV) :    -1.7082
 % E8        : 33.55
    FORVDW:  cpu time    0.2429: real time    0.4548

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   258.27996   258.27996   258.27996
  Ewald   16828.20436 -3370.55461 -2656.17661    -0.53165     5.96469 -3818.73159
  Hartree 19591.18129  1505.31233  2145.35074    -0.32353     4.97361 -3419.03959
  E(xc)   -1070.10433 -1074.20186 -1074.06006    -0.00211     0.00480    -0.77691
  Local  -39807.72038 -1589.75160 -2941.88230     0.82958   -10.84716  7225.12948
  n-local    40.40180    51.05660    50.68006    -0.00494    -0.00071     2.01163
  augment   135.36621   130.34139   130.53121     0.00036    -0.01078    -0.94678
  Kinetic  4028.49924  4091.73089  4089.48838     0.10057    -0.04581    12.02358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.18825    -2.32002    -2.38759     0.00090     0.00046     0.35334
  -------------------------------------------------------------------------------------
  Total      -0.08010    -0.10692    -0.17621     0.06918     0.03910     0.02315
  in kB      -0.08731    -0.11654    -0.19206     0.07540     0.04262     0.02523
  external pressure =       -0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1469.95
      direct lattice vectors                 reciprocal lattice vectors
     7.970700775 -0.000450881 -1.506253382     0.125416225  0.039916441 -0.000240857
    -3.999851111 12.527564116 -6.603299940     0.000003041  0.079820837 -0.000007801
     0.027802665  0.001437141 14.715232700     0.012838988  0.039904581  0.067928637

  length of vectors
     8.111773561 14.715374331 14.715259035     0.131615386  0.079820837  0.079821769


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.612E+02 -.190E+03 -.323E+03   0.607E+02 0.188E+03 0.321E+03   0.569E+00 0.176E+01 0.301E+01
   0.612E+02 0.190E+03 0.324E+03   -.607E+02 -.188E+03 -.321E+03   -.568E+00 -.177E+01 -.301E+01
   0.611E+02 -.190E+03 0.324E+03   -.606E+02 0.189E+03 -.321E+03   -.569E+00 0.177E+01 -.300E+01
   -.611E+02 0.190E+03 -.324E+03   0.606E+02 -.189E+03 0.321E+03   0.567E+00 -.177E+01 0.300E+01
   0.848E-01 0.380E+03 -.511E-01   -.874E-01 -.377E+03 0.500E-01   0.110E-02 -.354E+01 0.181E-02
   -.987E-01 -.380E+03 0.486E-01   0.991E-01 0.377E+03 -.459E-01   0.641E-03 0.353E+01 -.308E-02
   0.473E+02 -.553E+02 -.414E+02   -.524E+02 0.574E+02 0.436E+02   0.511E+01 -.212E+01 -.221E+01
   -.473E+02 0.553E+02 0.414E+02   0.524E+02 -.574E+02 -.436E+02   -.511E+01 0.212E+01 0.221E+01
   -.650E+02 0.692E-02 -.526E+02   0.708E+02 -.808E-02 0.540E+02   -.579E+01 0.103E-02 -.139E+01
   0.650E+02 0.232E-02 0.526E+02   -.708E+02 -.156E-02 -.540E+02   0.579E+01 0.251E-03 0.139E+01
   -.473E+02 -.552E+02 0.414E+02   0.524E+02 0.574E+02 -.436E+02   -.512E+01 -.211E+01 0.221E+01
   0.473E+02 0.552E+02 -.414E+02   -.524E+02 -.574E+02 0.436E+02   0.511E+01 0.211E+01 -.221E+01
   0.289E+02 -.173E+01 -.143E+03   -.278E+02 -.629E+00 0.147E+03   -.103E+01 0.236E+01 -.331E+01
   -.289E+02 0.172E+01 0.143E+03   0.279E+02 0.629E+00 -.147E+03   0.103E+01 -.236E+01 0.331E+01
   -.669E+02 0.116E+03 -.580E+02   0.664E+02 -.121E+03 0.577E+02   0.446E+00 0.417E+01 0.233E+00
   0.669E+02 -.116E+03 0.580E+02   -.665E+02 0.121E+03 -.577E+02   -.444E+00 -.417E+01 -.233E+00
   0.663E+02 0.118E+03 0.549E+02   -.665E+02 -.120E+03 -.587E+02   0.301E+00 0.181E+01 0.377E+01
   -.663E+02 -.118E+03 -.548E+02   0.665E+02 0.120E+03 0.586E+02   -.305E+00 -.181E+01 -.377E+01
   -.663E+02 0.118E+03 -.549E+02   0.666E+02 -.120E+03 0.586E+02   -.312E+00 0.180E+01 -.377E+01
   0.664E+02 -.118E+03 0.549E+02   -.666E+02 0.120E+03 -.587E+02   0.311E+00 -.180E+01 0.377E+01
   -.289E+02 -.184E+01 0.143E+03   0.278E+02 -.516E+00 -.147E+03   0.103E+01 0.235E+01 0.332E+01
   0.289E+02 0.183E+01 -.143E+03   -.278E+02 0.525E+00 0.147E+03   -.103E+01 -.236E+01 -.332E+01
   -.668E+02 -.116E+03 -.579E+02   0.663E+02 0.121E+03 0.577E+02   0.454E+00 -.416E+01 0.233E+00
   0.668E+02 0.117E+03 0.579E+02   -.663E+02 -.121E+03 -.577E+02   -.455E+00 0.416E+01 -.232E+00
   0.106E+03 -.125E+03 -.936E+02   -.109E+03 0.127E+03 0.950E+02   0.313E+01 -.143E+01 -.143E+01
   -.106E+03 0.125E+03 0.935E+02   0.109E+03 -.127E+03 -.950E+02   -.313E+01 0.142E+01 0.143E+01
   -.146E+03 -.283E-01 -.120E+03   0.150E+03 0.292E-01 0.121E+03   -.360E+01 0.865E-02 -.992E+00
   0.146E+03 0.578E-01 0.120E+03   -.150E+03 -.574E-01 -.121E+03   0.359E+01 -.111E-01 0.991E+00
   -.106E+03 -.125E+03 0.936E+02   0.109E+03 0.127E+03 -.950E+02   -.314E+01 -.142E+01 0.143E+01
   0.106E+03 0.125E+03 -.935E+02   -.109E+03 -.127E+03 0.950E+02   0.313E+01 0.142E+01 -.144E+01
   0.972E+02 -.845E+02 -.224E+03   -.121E+03 0.984E+02 0.229E+03   0.236E+02 -.138E+02 -.527E+01
   -.972E+02 0.845E+02 0.224E+03   0.121E+03 -.983E+02 -.229E+03   -.236E+02 0.138E+02 0.527E+01
   0.167E+03 -.132E+03 0.146E+03   -.193E+03 0.126E+03 -.153E+03   0.260E+02 0.621E+01 0.766E+01
   -.167E+03 0.132E+03 -.146E+03   0.193E+03 -.126E+03 0.153E+03   -.260E+02 -.621E+01 -.767E+01
   0.140E+03 0.217E+03 0.169E+01   -.161E+03 -.224E+03 0.141E+02   0.216E+02 0.760E+01 -.158E+02
   -.140E+03 -.217E+03 -.180E+01   0.161E+03 0.224E+03 -.140E+02   -.216E+02 -.760E+01 0.158E+02
   -.140E+03 0.217E+03 -.170E+01   0.161E+03 -.225E+03 -.141E+02   -.216E+02 0.761E+01 0.158E+02
   0.140E+03 -.217E+03 0.173E+01   -.161E+03 0.225E+03 0.141E+02   0.216E+02 -.761E+01 -.158E+02
   -.972E+02 -.845E+02 0.224E+03   0.121E+03 0.983E+02 -.229E+03   -.236E+02 -.138E+02 0.527E+01
   0.971E+02 0.845E+02 -.224E+03   -.121E+03 -.983E+02 0.229E+03   0.236E+02 0.138E+02 -.527E+01
   -.167E+03 -.132E+03 -.145E+03   0.193E+03 0.126E+03 0.153E+03   -.260E+02 0.621E+01 -.766E+01
   0.167E+03 0.132E+03 0.145E+03   -.193E+03 -.126E+03 -.153E+03   0.260E+02 -.622E+01 0.766E+01
   0.307E+01 -.950E+01 0.162E+02   -.750E+01 0.233E+02 -.396E+02   0.445E+01 -.138E+02 0.235E+02
   -.304E+01 0.953E+01 -.162E+02   0.746E+01 -.233E+02 0.396E+02   -.444E+01 0.138E+02 -.235E+02
   0.361E-01 0.190E+02 0.162E+00   -.383E-01 -.465E+02 -.174E+00   0.428E-03 0.277E+02 0.116E-01
   -.566E-01 -.190E+02 -.149E+00   0.638E-01 0.465E+02 0.161E+00   -.376E-02 -.277E+02 -.107E-01
   -.306E+01 -.966E+01 -.161E+02   0.749E+01 0.235E+02 0.395E+02   -.444E+01 -.138E+02 -.235E+02
   0.302E+01 0.962E+01 0.160E+02   -.744E+01 -.234E+02 -.395E+02   0.444E+01 0.138E+02 0.235E+02
   0.625E-02 -.340E+03 0.201E+00   -.726E-02 0.343E+03 -.202E+00   0.191E-02 -.285E+01 0.354E-03
   -.338E-01 0.340E+03 -.243E+00   0.353E-01 -.343E+03 0.244E+00   -.232E-02 0.285E+01 -.111E-02
   0.547E+02 0.170E+03 0.289E+03   -.551E+02 -.171E+03 -.292E+03   0.457E+00 0.142E+01 0.243E+01
   -.547E+02 -.170E+03 -.289E+03   0.551E+02 0.171E+03 0.292E+03   -.456E+00 -.142E+01 -.242E+01
   -.546E+02 0.170E+03 -.289E+03   0.551E+02 -.171E+03 0.292E+03   -.459E+00 0.143E+01 -.243E+01
   0.547E+02 -.170E+03 0.289E+03   -.551E+02 0.171E+03 -.292E+03   0.458E+00 -.143E+01 0.243E+01
 -----------------------------------------------------------------------------------------------
   0.755E-02 0.314E-01 0.167E-01   -.121E-12 0.284E-13 -.227E-12   -.692E-02 -.310E-01 -.174E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.84037      2.61606      4.45076         0.001747      0.003691      0.006229
      3.15831      9.91248      2.15497        -0.003365     -0.004244     -0.008275
      3.15824      2.61597      2.15310        -0.000535      0.004725     -0.007254
      0.84043      9.91252      4.45252         0.001786     -0.004728      0.008406
      5.98502      1.03345      2.54885        -0.001255     -0.009802      0.000448
     -1.98640     11.49513      4.05682         0.000655      0.007479     -0.000025
      1.83159      0.96351      7.57985         0.009804      0.010101      0.004383
      2.16698     11.56507     -0.97414        -0.009161     -0.010216     -0.004766
      0.49136      6.26378      4.71897        -0.003111     -0.000137      0.014773
      3.50742      6.26469      1.88666         0.004187      0.001001     -0.014374
      2.19541      0.96364     13.73948        -0.004597      0.013225     -0.006376
      1.80312     11.56488     -7.13384         0.009583     -0.010592      0.005373
      3.20447      0.86027      5.88298         0.008268      0.009659      0.005463
      0.79415     11.66835      0.72279        -0.004422     -0.011993     -0.005960
     -1.29143      7.43587      4.24718        -0.002206      0.000830      0.007314
      5.29015      5.09278      2.35849         0.004020     -0.006984     -0.007253
      7.55288      0.31191     -0.23369        -0.003924     -0.015555     -0.007535
     -3.55416     12.21675      6.83948        -0.002892      0.007618     -0.003808
      4.41726      0.31248      5.33194        -0.006669     -0.010558     -0.005455
     -0.41857     12.21608      1.27377         0.003810      0.013167      0.004506
      0.79459      0.86012      0.72097        -0.003662      0.006599     -0.001524
      3.20397     11.66855      5.88468         0.005888     -0.009278     -0.002364
     -1.29180      5.09276      4.24632         0.002932      0.001618      0.009080
      5.29049      7.43601      2.35932        -0.002993     -0.014022     -0.008145
      2.75709      0.56669      7.17186         0.003189      0.001756      0.002865
      1.24152     11.96197     -0.56619        -0.001213     -0.005677      0.002743
     -0.56172      6.26399      4.45204        -0.004483      0.009474      0.004739
      4.56053      6.26467      2.15364         0.000113     -0.010712     -0.005950
      1.26994      0.56732     14.14752        -0.005762      0.005064      0.003839
      2.72876     11.96137     -7.54178        -0.000564     -0.010342     -0.006894
      2.65805      1.66621      4.91168         0.000936      0.003481     -0.003255
      1.34056     10.86230      1.69419         0.000170     -0.001716     -0.003399
      4.90827      3.77526      2.25764        -0.004336     -0.003152     -0.005605
     -0.90945      8.75318      4.34804        -0.001635      0.006919      0.004163
      7.42939      0.82372      1.03657         0.010190      0.002786      0.005924
     -3.43088     11.70472      5.56897        -0.006275      0.001167     -0.001575
      4.54013      0.82388      4.06107        -0.004141     -0.000333     -0.000158
     -0.54142     11.70460      2.54459        -0.000883      0.002158      0.002536
      1.34103      1.66601      1.69216        -0.001330      0.008034      0.006024
      2.65761     10.86243      4.91330        -0.000479     -0.004308      0.001623
     -0.90951      3.77548      4.34649        -0.003556     -0.004294      0.003845
      4.90807      8.75305      2.25923         0.009067      0.005737     -0.003617
      3.48111      1.61180      3.86214        -0.000311      0.001637     -0.002216
      0.51746     10.91664      2.74361         0.000819     -0.000459      0.000857
      5.98473      3.04148      2.54871        -0.001870      0.001991     -0.000385
     -1.98604      9.48682      4.05694         0.003570      0.012012      0.001573
      0.51773      1.61204      2.74158         0.004722      0.007292      0.009124
      3.48080     10.91633      3.86384         0.000179      0.000332      0.001324
      1.99905      4.37994      3.30181         0.000872      0.001366     -0.000614
      1.99972      8.14871      3.30407        -0.000758     -0.002749      0.000271
      4.28823      0.94299      0.84967        -0.000793     -0.000430     -0.000880
     -0.28968     11.58544      5.75576         0.001215      0.001169      0.002339
     -0.28900      0.94296      5.75423        -0.000057     -0.000682      0.000835
      4.28769     11.58566      0.85171        -0.000485      0.000875     -0.002936
 -----------------------------------------------------------------------------------
    total drift:                                0.000630      0.000479     -0.000711


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -399.72207847 eV

  energy  without entropy=     -399.72207847  energy(sigma->0) =     -399.72207847
 


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


    POTLOK:  cpu time    0.2447: real time    0.2457


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


 stress matrix after NEB project (eV)
     -0.08010      0.06918      0.02315
      0.06918     -0.10692      0.03910
      0.02315      0.03910     -0.17621
  FORCES: max atom, RMS     0.017724    0.009966
  FORCE total and by dimension    0.073231    0.015555
  Stress total and by dimension    0.250197    0.176206
 writing wavefunctions
     LOOP+:  cpu time   45.9459: real time   46.3489
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.332   0.423   6.043   6.799
  2        0.332   0.423   6.043   6.799
  3        0.332   0.423   6.043   6.799
  4        0.332   0.423   6.043   6.799
  5        0.332   0.423   6.043   6.799
  6        0.332   0.423   6.043   6.799
  7        0.633   0.049   0.000   0.682
  8        0.633   0.049   0.000   0.682
  9        0.633   0.049   0.000   0.682
 10        0.633   0.049   0.000   0.682
 11        0.634   0.049   0.000   0.683
 12        0.633   0.049   0.000   0.682
 13        0.867   1.780   0.000   2.646
 14        0.867   1.780   0.000   2.646
 15        0.867   1.780   0.000   2.646
 16        0.867   1.780   0.000   2.646
 17        0.867   1.780   0.000   2.647
 18        0.867   1.780   0.000   2.646
 19        0.867   1.780   0.000   2.646
 20        0.867   1.780   0.000   2.646
 21        0.867   1.780   0.000   2.646
 22        0.867   1.780   0.000   2.646
 23        0.867   1.780   0.000   2.647
 24        0.867   1.780   0.000   2.647
 25        0.862   1.787   0.000   2.649
 26        0.862   1.787   0.000   2.649
 27        0.862   1.787   0.000   2.649
 28        0.862   1.787   0.000   2.649
 29        0.862   1.787   0.000   2.649
 30        0.862   1.787   0.000   2.649
 31        1.248   2.610   0.000   3.858
 32        1.248   2.610   0.000   3.858
 33        1.248   2.610   0.000   3.858
 34        1.248   2.610   0.000   3.858
 35        1.248   2.610   0.000   3.858
 36        1.248   2.610   0.000   3.858
 37        1.248   2.610   0.000   3.858
 38        1.248   2.610   0.000   3.858
 39        1.248   2.610   0.000   3.858
 40        1.248   2.610   0.000   3.858
 41        1.248   2.610   0.000   3.858
 42        1.248   2.610   0.000   3.858
 43        1.257   2.573   0.000   3.830
 44        1.257   2.574   0.000   3.830
 45        1.257   2.573   0.000   3.830
 46        1.257   2.573   0.000   3.830
 47        1.257   2.573   0.000   3.830
 48        1.257   2.573   0.000   3.830
 49        1.599   3.532   0.000   5.131
 50        1.599   3.532   0.000   5.131
 51        1.599   3.532   0.000   5.131
 52        1.599   3.532   0.000   5.131
 53        1.599   3.532   0.000   5.131
 54        1.599   3.532   0.000   5.131
------------------------------------------------
tot       53.473 102.865  36.259 192.597
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.039   3.446   3.506
  2        0.021   0.039   3.445   3.505
  3        0.021   0.039   3.446   3.506
  4        0.021   0.039   3.445   3.506
  5        0.021   0.039   3.445   3.505
  6        0.021   0.039   3.446   3.506
  7        0.001   0.000   0.000   0.001
  8        0.001   0.000   0.000   0.001
  9        0.001   0.000   0.000   0.001
 10        0.001   0.000   0.000   0.001
 11        0.001   0.000   0.000   0.001
 12        0.001   0.000   0.000   0.001
 13        0.002   0.010   0.000   0.012
 14        0.002   0.010   0.000   0.012
 15        0.002   0.010   0.000   0.012
 16        0.002   0.010   0.000   0.012
 17        0.002   0.010   0.000   0.012
 18        0.002   0.010   0.000   0.012
 19        0.002   0.010   0.000   0.012
 20        0.002   0.010   0.000   0.012
 21        0.002   0.010   0.000   0.012
 22        0.002   0.010   0.000   0.012
 23        0.002   0.010   0.000   0.012
 24        0.002   0.010   0.000   0.012
 25        0.001   0.002   0.000   0.003
 26        0.001   0.002   0.000   0.003
 27        0.001   0.002   0.000   0.003
 28        0.001   0.002   0.000   0.003
 29        0.001   0.002   0.000   0.003
 30        0.001   0.002   0.000   0.003
 31        0.009   0.026   0.000   0.035
 32        0.009   0.026   0.000   0.035
 33        0.009   0.026   0.000   0.035
 34        0.009   0.026   0.000   0.035
 35        0.009   0.026   0.000   0.035
 36        0.009   0.026   0.000   0.035
 37        0.009   0.026   0.000   0.035
 38        0.009   0.026   0.000   0.035
 39        0.009   0.026   0.000   0.035
 40        0.009   0.026   0.000   0.035
 41        0.009   0.026   0.000   0.035
 42        0.009   0.026   0.000   0.035
 43        0.014   0.018   0.000   0.032
 44        0.014   0.018   0.000   0.032
 45        0.014   0.018   0.000   0.032
 46        0.014   0.018   0.000   0.032
 47        0.014   0.018   0.000   0.032
 48        0.014   0.018   0.000   0.032
 49        0.008   0.146   0.000   0.155
 50        0.008   0.146   0.000   0.155
 51        0.008   0.146   0.000   0.155
 52        0.008   0.146   0.000   0.155
 53        0.008   0.146   0.000   0.154
 54        0.008   0.146   0.000   0.155
------------------------------------------------
tot        0.413   1.659  20.673  22.745
 

 total amount of memory used by VASP on root node   130945. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      26297. kBytes
   fftplans  :       5290. kBytes
   grid      :      16558. kBytes
   one-center:        186. kBytes
   wavefun   :      52614. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       86.389
                            User time (sec):       84.648
                          System time (sec):        1.740
                         Elapsed time (sec):       89.421
  
                   Maximum memory used (kb):      274616.
                   Average memory used (kb):           0.
  
                          Minor page faults:        68361
                          Major page faults:            6
                 Voluntary context switches:        28045
