 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.24  11:33:08
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

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

 POTCAR:    PAW_PBE 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 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 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
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in direct lattice
  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
 


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


 ion  position               nearest neighbor table
   1  0.075  0.075  0.075-   5 1.10  10 1.48  11 1.48  12 1.48
   2  0.425  0.925  0.575-   6 1.10   9 1.48  11 1.48  12 1.48
   3  0.925  0.575  0.425-   7 1.10   9 1.48  10 1.48  12 1.48
   4  0.575  0.425  0.925-   8 1.10   9 1.48  10 1.48  11 1.48
   5  0.918  0.918  0.918-   1 1.10
   6  0.582  0.082  0.418-   2 1.10
   7  0.082  0.418  0.582-   3 1.10
   8  0.418  0.582  0.082-   4 1.10
   9  0.612  0.612  0.612-   2 1.48   3 1.48   4 1.48
  10  0.888  0.388  0.112-   1 1.48   3 1.48   4 1.48
  11  0.388  0.112  0.888-   1 1.48   2 1.48   4 1.48
  12  0.112  0.888  0.388-   1 1.48   2 1.48   3 1.48
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0272212029
  
  Lattice vectors:
  
 A1 = (   4.0272212029,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0272212029,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0272212029)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  3 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_3 .
 The point group associated with its full space group is T   .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  3 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_3 .
 The point group associated with its full space group is T   .


 Subroutine INISYM returns: Found 12 space group operations
 (whereof  3 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4     1.000000   180.000000     0.000000     0.000000     1.000000     0.500000     0.000000     0.500000
    5     1.000000   120.000000    -0.577350     0.577350     0.577350     0.500000     0.000000     0.500000
    6     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.500000     0.000000     0.500000
    7     1.000000   120.000000     0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
    8     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
    9     1.000000   180.000000     1.000000     0.000000     0.000000     0.500000     0.500000     0.000000
   10     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.500000     0.500000
   11     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.500000     0.500000
   12     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.500000     0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    119 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.083333  0.000000  0.000000      6.000000
  0.166667  0.000000  0.000000      6.000000
  0.250000  0.000000  0.000000      6.000000
  0.333333  0.000000  0.000000      6.000000
  0.416667  0.000000  0.000000      6.000000
  0.500000  0.000000  0.000000      3.000000
  0.083333  0.083333  0.000000     12.000000
  0.166667  0.083333  0.000000     12.000000
  0.250000  0.083333  0.000000     12.000000
  0.333333  0.083333  0.000000     12.000000
  0.416667  0.083333  0.000000     12.000000
  0.500000  0.083333  0.000000      6.000000
  0.083333  0.166667  0.000000     12.000000
  0.166667  0.166667  0.000000     12.000000
  0.250000  0.166667  0.000000     12.000000
  0.333333  0.166667  0.000000     12.000000
  0.416667  0.166667  0.000000     12.000000
  0.500000  0.166667  0.000000      6.000000
  0.083333  0.250000  0.000000     12.000000
  0.166667  0.250000  0.000000     12.000000
  0.250000  0.250000  0.000000     12.000000
  0.333333  0.250000  0.000000     12.000000
  0.416667  0.250000  0.000000     12.000000
  0.500000  0.250000  0.000000      6.000000
  0.083333  0.333333  0.000000     12.000000
  0.166667  0.333333  0.000000     12.000000
  0.250000  0.333333  0.000000     12.000000
  0.333333  0.333333  0.000000     12.000000
  0.416667  0.333333  0.000000     12.000000
  0.500000  0.333333  0.000000      6.000000
  0.083333  0.416667  0.000000     12.000000
  0.166667  0.416667  0.000000     12.000000
  0.250000  0.416667  0.000000     12.000000
  0.333333  0.416667  0.000000     12.000000
  0.416667  0.416667  0.000000     12.000000
  0.500000  0.416667  0.000000      6.000000
  0.083333  0.500000  0.000000      6.000000
  0.166667  0.500000  0.000000      6.000000
  0.250000  0.500000  0.000000      6.000000
  0.333333  0.500000  0.000000      6.000000
  0.416667  0.500000  0.000000      6.000000
  0.500000  0.500000  0.000000      3.000000
  0.083333  0.083333  0.083333      8.000000
  0.166667  0.083333  0.083333     24.000000
  0.250000  0.083333  0.083333     24.000000
  0.333333  0.083333  0.083333     24.000000
  0.416667  0.083333  0.083333     24.000000
  0.500000  0.083333  0.083333     12.000000
  0.166667  0.166667  0.083333     24.000000
  0.250000  0.166667  0.083333     24.000000
  0.333333  0.166667  0.083333     24.000000
  0.416667  0.166667  0.083333     24.000000
  0.500000  0.166667  0.083333     12.000000
  0.166667  0.250000  0.083333     24.000000
  0.250000  0.250000  0.083333     24.000000
  0.333333  0.250000  0.083333     24.000000
  0.416667  0.250000  0.083333     24.000000
  0.500000  0.250000  0.083333     12.000000
  0.166667  0.333333  0.083333     24.000000
  0.250000  0.333333  0.083333     24.000000
  0.333333  0.333333  0.083333     24.000000
  0.416667  0.333333  0.083333     24.000000
  0.500000  0.333333  0.083333     12.000000
  0.166667  0.416667  0.083333     24.000000
  0.250000  0.416667  0.083333     24.000000
  0.333333  0.416667  0.083333     24.000000
  0.416667  0.416667  0.083333     24.000000
  0.500000  0.416667  0.083333     12.000000
  0.166667  0.500000  0.083333     12.000000
  0.250000  0.500000  0.083333     12.000000
  0.333333  0.500000  0.083333     12.000000
  0.416667  0.500000  0.083333     12.000000
  0.500000  0.500000  0.083333      6.000000
  0.166667  0.166667  0.166667      8.000000
  0.250000  0.166667  0.166667     24.000000
  0.333333  0.166667  0.166667     24.000000
  0.416667  0.166667  0.166667     24.000000
  0.500000  0.166667  0.166667     12.000000
  0.250000  0.250000  0.166667     24.000000
  0.333333  0.250000  0.166667     24.000000
  0.416667  0.250000  0.166667     24.000000
  0.500000  0.250000  0.166667     12.000000
  0.250000  0.333333  0.166667     24.000000
  0.333333  0.333333  0.166667     24.000000
  0.416667  0.333333  0.166667     24.000000
  0.500000  0.333333  0.166667     12.000000
  0.250000  0.416667  0.166667     24.000000
  0.333333  0.416667  0.166667     24.000000
  0.416667  0.416667  0.166667     24.000000
  0.500000  0.416667  0.166667     12.000000
  0.250000  0.500000  0.166667     12.000000
  0.333333  0.500000  0.166667     12.000000
  0.416667  0.500000  0.166667     12.000000
  0.500000  0.500000  0.166667      6.000000
  0.250000  0.250000  0.250000      8.000000
  0.333333  0.250000  0.250000     24.000000
  0.416667  0.250000  0.250000     24.000000
  0.500000  0.250000  0.250000     12.000000
  0.333333  0.333333  0.250000     24.000000
  0.416667  0.333333  0.250000     24.000000
  0.500000  0.333333  0.250000     12.000000
  0.333333  0.416667  0.250000     24.000000
  0.416667  0.416667  0.250000     24.000000
  0.500000  0.416667  0.250000     12.000000
  0.333333  0.500000  0.250000     12.000000
  0.416667  0.500000  0.250000     12.000000
  0.500000  0.500000  0.250000      6.000000
  0.333333  0.333333  0.333333      8.000000
  0.416667  0.333333  0.333333     24.000000
  0.500000  0.333333  0.333333     12.000000
  0.416667  0.416667  0.333333     24.000000
  0.500000  0.416667  0.333333     12.000000
  0.416667  0.500000  0.333333     12.000000
  0.500000  0.500000  0.333333      6.000000
  0.416667  0.416667  0.416667      8.000000
  0.500000  0.416667  0.416667     12.000000
  0.500000  0.500000  0.416667      6.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.020693  0.000000  0.000000      6.000000
  0.041385  0.000000  0.000000      6.000000
  0.062078  0.000000  0.000000      6.000000
  0.082770  0.000000  0.000000      6.000000
  0.103463  0.000000  0.000000      6.000000
  0.124155  0.000000  0.000000      3.000000
  0.020693  0.020693  0.000000     12.000000
  0.041385  0.020693  0.000000     12.000000
  0.062078  0.020693  0.000000     12.000000
  0.082770  0.020693  0.000000     12.000000
  0.103463  0.020693  0.000000     12.000000
  0.124155  0.020693  0.000000      6.000000
  0.020693  0.041385  0.000000     12.000000
  0.041385  0.041385  0.000000     12.000000
  0.062078  0.041385  0.000000     12.000000
  0.082770  0.041385  0.000000     12.000000
  0.103463  0.041385  0.000000     12.000000
  0.124155  0.041385  0.000000      6.000000
  0.020693  0.062078  0.000000     12.000000
  0.041385  0.062078  0.000000     12.000000
  0.062078  0.062078  0.000000     12.000000
  0.082770  0.062078  0.000000     12.000000
  0.103463  0.062078  0.000000     12.000000
  0.124155  0.062078  0.000000      6.000000
  0.020693  0.082770  0.000000     12.000000
  0.041385  0.082770  0.000000     12.000000
  0.062078  0.082770  0.000000     12.000000
  0.082770  0.082770  0.000000     12.000000
  0.103463  0.082770  0.000000     12.000000
  0.124155  0.082770  0.000000      6.000000
  0.020693  0.103463  0.000000     12.000000
  0.041385  0.103463  0.000000     12.000000
  0.062078  0.103463  0.000000     12.000000
  0.082770  0.103463  0.000000     12.000000
  0.103463  0.103463  0.000000     12.000000
  0.124155  0.103463  0.000000      6.000000
  0.020693  0.124155  0.000000      6.000000
  0.041385  0.124155  0.000000      6.000000
  0.062078  0.124155  0.000000      6.000000
  0.082770  0.124155  0.000000      6.000000
  0.103463  0.124155  0.000000      6.000000
  0.124155  0.124155  0.000000      3.000000
  0.020693  0.020693  0.020693      8.000000
  0.041385  0.020693  0.020693     24.000000
  0.062078  0.020693  0.020693     24.000000
  0.082770  0.020693  0.020693     24.000000
  0.103463  0.020693  0.020693     24.000000
  0.124155  0.020693  0.020693     12.000000
  0.041385  0.041385  0.020693     24.000000
  0.062078  0.041385  0.020693     24.000000
  0.082770  0.041385  0.020693     24.000000
  0.103463  0.041385  0.020693     24.000000
  0.124155  0.041385  0.020693     12.000000
  0.041385  0.062078  0.020693     24.000000
  0.062078  0.062078  0.020693     24.000000
  0.082770  0.062078  0.020693     24.000000
  0.103463  0.062078  0.020693     24.000000
  0.124155  0.062078  0.020693     12.000000
  0.041385  0.082770  0.020693     24.000000
  0.062078  0.082770  0.020693     24.000000
  0.082770  0.082770  0.020693     24.000000
  0.103463  0.082770  0.020693     24.000000
  0.124155  0.082770  0.020693     12.000000
  0.041385  0.103463  0.020693     24.000000
  0.062078  0.103463  0.020693     24.000000
  0.082770  0.103463  0.020693     24.000000
  0.103463  0.103463  0.020693     24.000000
  0.124155  0.103463  0.020693     12.000000
  0.041385  0.124155  0.020693     12.000000
  0.062078  0.124155  0.020693     12.000000
  0.082770  0.124155  0.020693     12.000000
  0.103463  0.124155  0.020693     12.000000
  0.124155  0.124155  0.020693      6.000000
  0.041385  0.041385  0.041385      8.000000
  0.062078  0.041385  0.041385     24.000000
  0.082770  0.041385  0.041385     24.000000
  0.103463  0.041385  0.041385     24.000000
  0.124155  0.041385  0.041385     12.000000
  0.062078  0.062078  0.041385     24.000000
  0.082770  0.062078  0.041385     24.000000
  0.103463  0.062078  0.041385     24.000000
  0.124155  0.062078  0.041385     12.000000
  0.062078  0.082770  0.041385     24.000000
  0.082770  0.082770  0.041385     24.000000
  0.103463  0.082770  0.041385     24.000000
  0.124155  0.082770  0.041385     12.000000
  0.062078  0.103463  0.041385     24.000000
  0.082770  0.103463  0.041385     24.000000
  0.103463  0.103463  0.041385     24.000000
  0.124155  0.103463  0.041385     12.000000
  0.062078  0.124155  0.041385     12.000000
  0.082770  0.124155  0.041385     12.000000
  0.103463  0.124155  0.041385     12.000000
  0.124155  0.124155  0.041385      6.000000
  0.062078  0.062078  0.062078      8.000000
  0.082770  0.062078  0.062078     24.000000
  0.103463  0.062078  0.062078     24.000000
  0.124155  0.062078  0.062078     12.000000
  0.082770  0.082770  0.062078     24.000000
  0.103463  0.082770  0.062078     24.000000
  0.124155  0.082770  0.062078     12.000000
  0.082770  0.103463  0.062078     24.000000
  0.103463  0.103463  0.062078     24.000000
  0.124155  0.103463  0.062078     12.000000
  0.082770  0.124155  0.062078     12.000000
  0.103463  0.124155  0.062078     12.000000
  0.124155  0.124155  0.062078      6.000000
  0.082770  0.082770  0.082770      8.000000
  0.103463  0.082770  0.082770     24.000000
  0.124155  0.082770  0.082770     12.000000
  0.103463  0.103463  0.082770     24.000000
  0.124155  0.103463  0.082770     12.000000
  0.103463  0.124155  0.082770     12.000000
  0.124155  0.124155  0.082770      6.000000
  0.103463  0.103463  0.103463      8.000000
  0.124155  0.103463  0.103463     12.000000
  0.124155  0.124155  0.103463      6.000000
  0.124155  0.124155  0.124155      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    119   k-points in BZ     NKDIM =    119   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  64000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12256
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=   80
   support grid    NGXF=    80 NGYF=   80 NGZF=   80
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.51, 16.51, 16.51 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.02, 33.02, 33.02 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.29  9.29  9.29*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   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
 Ionic relaxation
   EDIFFG = 0.1E-06   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   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    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=  -0.371E-27a.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 =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      40.0000    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  =     38    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 =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.44        36.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.390239  2.627170 26.296842  1.932763
  Thomas-Fermi vector in A             =   2.514193
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 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
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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            8
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :       65.32
      direct lattice vectors                 reciprocal lattice vectors
     4.027221203  0.000000000  0.000000000     0.248310175  0.000000000  0.000000000
     0.000000000  4.027221203  0.000000000     0.000000000  0.248310175  0.000000000
     0.000000000  0.000000000  4.027221203     0.000000000  0.000000000  0.248310175

  length of vectors
     4.027221203  4.027221203  4.027221203     0.248310175  0.248310175  0.248310175


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.001
   0.02069251  0.00000000  0.00000000       0.003
   0.04138503  0.00000000  0.00000000       0.003
   0.06207754  0.00000000  0.00000000       0.003
   0.08277006  0.00000000  0.00000000       0.003
   0.10346257  0.00000000  0.00000000       0.003
   0.12415509  0.00000000  0.00000000       0.002
   0.02069251  0.02069251  0.00000000       0.007
   0.04138503  0.02069251  0.00000000       0.007
   0.06207754  0.02069251  0.00000000       0.007
   0.08277006  0.02069251  0.00000000       0.007
   0.10346257  0.02069251  0.00000000       0.007
   0.12415509  0.02069251  0.00000000       0.003
   0.02069251  0.04138503  0.00000000       0.007
   0.04138503  0.04138503  0.00000000       0.007
   0.06207754  0.04138503  0.00000000       0.007
   0.08277006  0.04138503  0.00000000       0.007
   0.10346257  0.04138503  0.00000000       0.007
   0.12415509  0.04138503  0.00000000       0.003
   0.02069251  0.06207754  0.00000000       0.007
   0.04138503  0.06207754  0.00000000       0.007
   0.06207754  0.06207754  0.00000000       0.007
   0.08277006  0.06207754  0.00000000       0.007
   0.10346257  0.06207754  0.00000000       0.007
   0.12415509  0.06207754  0.00000000       0.003
   0.02069251  0.08277006  0.00000000       0.007
   0.04138503  0.08277006  0.00000000       0.007
   0.06207754  0.08277006  0.00000000       0.007
   0.08277006  0.08277006  0.00000000       0.007
   0.10346257  0.08277006  0.00000000       0.007
   0.12415509  0.08277006  0.00000000       0.003
   0.02069251  0.10346257  0.00000000       0.007
   0.04138503  0.10346257  0.00000000       0.007
   0.06207754  0.10346257  0.00000000       0.007
   0.08277006  0.10346257  0.00000000       0.007
   0.10346257  0.10346257  0.00000000       0.007
   0.12415509  0.10346257  0.00000000       0.003
   0.02069251  0.12415509  0.00000000       0.003
   0.04138503  0.12415509  0.00000000       0.003
   0.06207754  0.12415509  0.00000000       0.003
   0.08277006  0.12415509  0.00000000       0.003
   0.10346257  0.12415509  0.00000000       0.003
   0.12415509  0.12415509  0.00000000       0.002
   0.02069251  0.02069251  0.02069251       0.005
   0.04138503  0.02069251  0.02069251       0.014
   0.06207754  0.02069251  0.02069251       0.014
   0.08277006  0.02069251  0.02069251       0.014
   0.10346257  0.02069251  0.02069251       0.014
   0.12415509  0.02069251  0.02069251       0.007
   0.04138503  0.04138503  0.02069251       0.014
   0.06207754  0.04138503  0.02069251       0.014
   0.08277006  0.04138503  0.02069251       0.014
   0.10346257  0.04138503  0.02069251       0.014
   0.12415509  0.04138503  0.02069251       0.007
   0.04138503  0.06207754  0.02069251       0.014
   0.06207754  0.06207754  0.02069251       0.014
   0.08277006  0.06207754  0.02069251       0.014
   0.10346257  0.06207754  0.02069251       0.014
   0.12415509  0.06207754  0.02069251       0.007
   0.04138503  0.08277006  0.02069251       0.014
   0.06207754  0.08277006  0.02069251       0.014
   0.08277006  0.08277006  0.02069251       0.014
   0.10346257  0.08277006  0.02069251       0.014
   0.12415509  0.08277006  0.02069251       0.007
   0.04138503  0.10346257  0.02069251       0.014
   0.06207754  0.10346257  0.02069251       0.014
   0.08277006  0.10346257  0.02069251       0.014
   0.10346257  0.10346257  0.02069251       0.014
   0.12415509  0.10346257  0.02069251       0.007
   0.04138503  0.12415509  0.02069251       0.007
   0.06207754  0.12415509  0.02069251       0.007
   0.08277006  0.12415509  0.02069251       0.007
   0.10346257  0.12415509  0.02069251       0.007
   0.12415509  0.12415509  0.02069251       0.003
   0.04138503  0.04138503  0.04138503       0.005
   0.06207754  0.04138503  0.04138503       0.014
   0.08277006  0.04138503  0.04138503       0.014
   0.10346257  0.04138503  0.04138503       0.014
   0.12415509  0.04138503  0.04138503       0.007
   0.06207754  0.06207754  0.04138503       0.014
   0.08277006  0.06207754  0.04138503       0.014
   0.10346257  0.06207754  0.04138503       0.014
   0.12415509  0.06207754  0.04138503       0.007
   0.06207754  0.08277006  0.04138503       0.014
   0.08277006  0.08277006  0.04138503       0.014
   0.10346257  0.08277006  0.04138503       0.014
   0.12415509  0.08277006  0.04138503       0.007
   0.06207754  0.10346257  0.04138503       0.014
   0.08277006  0.10346257  0.04138503       0.014
   0.10346257  0.10346257  0.04138503       0.014
   0.12415509  0.10346257  0.04138503       0.007
   0.06207754  0.12415509  0.04138503       0.007
   0.08277006  0.12415509  0.04138503       0.007
   0.10346257  0.12415509  0.04138503       0.007
   0.12415509  0.12415509  0.04138503       0.003
   0.06207754  0.06207754  0.06207754       0.005
   0.08277006  0.06207754  0.06207754       0.014
   0.10346257  0.06207754  0.06207754       0.014
   0.12415509  0.06207754  0.06207754       0.007
   0.08277006  0.08277006  0.06207754       0.014
   0.10346257  0.08277006  0.06207754       0.014
   0.12415509  0.08277006  0.06207754       0.007
   0.08277006  0.10346257  0.06207754       0.014
   0.10346257  0.10346257  0.06207754       0.014
   0.12415509  0.10346257  0.06207754       0.007
   0.08277006  0.12415509  0.06207754       0.007
   0.10346257  0.12415509  0.06207754       0.007
   0.12415509  0.12415509  0.06207754       0.003
   0.08277006  0.08277006  0.08277006       0.005
   0.10346257  0.08277006  0.08277006       0.014
   0.12415509  0.08277006  0.08277006       0.007
   0.10346257  0.10346257  0.08277006       0.014
   0.12415509  0.10346257  0.08277006       0.007
   0.10346257  0.12415509  0.08277006       0.007
   0.12415509  0.12415509  0.08277006       0.003
   0.10346257  0.10346257  0.10346257       0.005
   0.12415509  0.10346257  0.10346257       0.007
   0.12415509  0.12415509  0.10346257       0.003
   0.12415509  0.12415509  0.12415509       0.001
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.001
   0.08333333  0.00000000  0.00000000       0.003
   0.16666667  0.00000000  0.00000000       0.003
   0.25000000  0.00000000  0.00000000       0.003
   0.33333333  0.00000000  0.00000000       0.003
   0.41666667  0.00000000  0.00000000       0.003
   0.50000000  0.00000000  0.00000000       0.002
   0.08333333  0.08333333  0.00000000       0.007
   0.16666667  0.08333333  0.00000000       0.007
   0.25000000  0.08333333  0.00000000       0.007
   0.33333333  0.08333333  0.00000000       0.007
   0.41666667  0.08333333  0.00000000       0.007
   0.50000000  0.08333333  0.00000000       0.003
   0.08333333  0.16666667  0.00000000       0.007
   0.16666667  0.16666667  0.00000000       0.007
   0.25000000  0.16666667  0.00000000       0.007
   0.33333333  0.16666667  0.00000000       0.007
   0.41666667  0.16666667  0.00000000       0.007
   0.50000000  0.16666667  0.00000000       0.003
   0.08333333  0.25000000  0.00000000       0.007
   0.16666667  0.25000000  0.00000000       0.007
   0.25000000  0.25000000  0.00000000       0.007
   0.33333333  0.25000000  0.00000000       0.007
   0.41666667  0.25000000  0.00000000       0.007
   0.50000000  0.25000000  0.00000000       0.003
   0.08333333  0.33333333  0.00000000       0.007
   0.16666667  0.33333333  0.00000000       0.007
   0.25000000  0.33333333  0.00000000       0.007
   0.33333333  0.33333333  0.00000000       0.007
   0.41666667  0.33333333  0.00000000       0.007
   0.50000000  0.33333333  0.00000000       0.003
   0.08333333  0.41666667  0.00000000       0.007
   0.16666667  0.41666667  0.00000000       0.007
   0.25000000  0.41666667  0.00000000       0.007
   0.33333333  0.41666667  0.00000000       0.007
   0.41666667  0.41666667  0.00000000       0.007
   0.50000000  0.41666667  0.00000000       0.003
   0.08333333  0.50000000  0.00000000       0.003
   0.16666667  0.50000000  0.00000000       0.003
   0.25000000  0.50000000  0.00000000       0.003
   0.33333333  0.50000000  0.00000000       0.003
   0.41666667  0.50000000  0.00000000       0.003
   0.50000000  0.50000000  0.00000000       0.002
   0.08333333  0.08333333  0.08333333       0.005
   0.16666667  0.08333333  0.08333333       0.014
   0.25000000  0.08333333  0.08333333       0.014
   0.33333333  0.08333333  0.08333333       0.014
   0.41666667  0.08333333  0.08333333       0.014
   0.50000000  0.08333333  0.08333333       0.007
   0.16666667  0.16666667  0.08333333       0.014
   0.25000000  0.16666667  0.08333333       0.014
   0.33333333  0.16666667  0.08333333       0.014
   0.41666667  0.16666667  0.08333333       0.014
   0.50000000  0.16666667  0.08333333       0.007
   0.16666667  0.25000000  0.08333333       0.014
   0.25000000  0.25000000  0.08333333       0.014
   0.33333333  0.25000000  0.08333333       0.014
   0.41666667  0.25000000  0.08333333       0.014
   0.50000000  0.25000000  0.08333333       0.007
   0.16666667  0.33333333  0.08333333       0.014
   0.25000000  0.33333333  0.08333333       0.014
   0.33333333  0.33333333  0.08333333       0.014
   0.41666667  0.33333333  0.08333333       0.014
   0.50000000  0.33333333  0.08333333       0.007
   0.16666667  0.41666667  0.08333333       0.014
   0.25000000  0.41666667  0.08333333       0.014
   0.33333333  0.41666667  0.08333333       0.014
   0.41666667  0.41666667  0.08333333       0.014
   0.50000000  0.41666667  0.08333333       0.007
   0.16666667  0.50000000  0.08333333       0.007
   0.25000000  0.50000000  0.08333333       0.007
   0.33333333  0.50000000  0.08333333       0.007
   0.41666667  0.50000000  0.08333333       0.007
   0.50000000  0.50000000  0.08333333       0.003
   0.16666667  0.16666667  0.16666667       0.005
   0.25000000  0.16666667  0.16666667       0.014
   0.33333333  0.16666667  0.16666667       0.014
   0.41666667  0.16666667  0.16666667       0.014
   0.50000000  0.16666667  0.16666667       0.007
   0.25000000  0.25000000  0.16666667       0.014
   0.33333333  0.25000000  0.16666667       0.014
   0.41666667  0.25000000  0.16666667       0.014
   0.50000000  0.25000000  0.16666667       0.007
   0.25000000  0.33333333  0.16666667       0.014
   0.33333333  0.33333333  0.16666667       0.014
   0.41666667  0.33333333  0.16666667       0.014
   0.50000000  0.33333333  0.16666667       0.007
   0.25000000  0.41666667  0.16666667       0.014
   0.33333333  0.41666667  0.16666667       0.014
   0.41666667  0.41666667  0.16666667       0.014
   0.50000000  0.41666667  0.16666667       0.007
   0.25000000  0.50000000  0.16666667       0.007
   0.33333333  0.50000000  0.16666667       0.007
   0.41666667  0.50000000  0.16666667       0.007
   0.50000000  0.50000000  0.16666667       0.003
   0.25000000  0.25000000  0.25000000       0.005
   0.33333333  0.25000000  0.25000000       0.014
   0.41666667  0.25000000  0.25000000       0.014
   0.50000000  0.25000000  0.25000000       0.007
   0.33333333  0.33333333  0.25000000       0.014
   0.41666667  0.33333333  0.25000000       0.014
   0.50000000  0.33333333  0.25000000       0.007
   0.33333333  0.41666667  0.25000000       0.014
   0.41666667  0.41666667  0.25000000       0.014
   0.50000000  0.41666667  0.25000000       0.007
   0.33333333  0.50000000  0.25000000       0.007
   0.41666667  0.50000000  0.25000000       0.007
   0.50000000  0.50000000  0.25000000       0.003
   0.33333333  0.33333333  0.33333333       0.005
   0.41666667  0.33333333  0.33333333       0.014
   0.50000000  0.33333333  0.33333333       0.007
   0.41666667  0.41666667  0.33333333       0.014
   0.50000000  0.41666667  0.33333333       0.007
   0.41666667  0.50000000  0.33333333       0.007
   0.50000000  0.50000000  0.33333333       0.003
   0.41666667  0.41666667  0.41666667       0.005
   0.50000000  0.41666667  0.41666667       0.007
   0.50000000  0.50000000  0.41666667       0.003
   0.50000000  0.50000000  0.50000000       0.001
 
 position of ions in fractional coordinates (direct lattice) 
   0.07479000  0.07479000  0.07479000
   0.42521000  0.92521000  0.57479000
   0.92521000  0.57479000  0.42521000
   0.57479000  0.42521000  0.92521000
   0.91773999  0.91773999  0.91773999
   0.58226001  0.08226000  0.41773999
   0.08226000  0.41773999  0.58226001
   0.41773999  0.58226001  0.08226000
   0.61183000  0.61183000  0.61183000
   0.88817000  0.38817000  0.11183000
   0.38817000  0.11183000  0.88817000
   0.11183000  0.88817000  0.38817000
 
 position of ions in cartesian coordinates  (Angst):
   0.30119588  0.30119588  0.30119588
   1.71241472  3.72602533  2.31480648
   3.72602533  2.31480648  1.71241472
   2.31480648  1.71241472  3.72602533
   3.69594193  3.69594193  3.69594193
   2.34488987  0.33127921  1.68233133
   0.33127921  1.68233133  2.34488987
   1.68233133  2.34488987  0.33127921
   2.46397473  2.46397473  2.46397473
   3.57685707  1.56324647  0.45036413
   1.56324647  0.45036413  3.57685707
   0.45036413  3.57685707  1.56324647
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    3407
 k-point  2 :   0.0833 0.0000 0.0000  plane waves:    3359
 k-point  3 :   0.1667 0.0000 0.0000  plane waves:    3339
 k-point  4 :   0.2500 0.0000 0.0000  plane waves:    3367
 k-point  5 :   0.3333 0.0000 0.0000  plane waves:    3354
 k-point  6 :   0.4167 0.0000 0.0000  plane waves:    3370
 k-point  7 :   0.5000 0.0000 0.0000  plane waves:    3394
 k-point  8 :   0.0833 0.0833 0.0000  plane waves:    3355
 k-point  9 :   0.1667 0.0833 0.0000  plane waves:    3345
 k-point 10 :   0.2500 0.0833 0.0000  plane waves:    3363
 k-point 11 :   0.3333 0.0833 0.0000  plane waves:    3358
 k-point 12 :   0.4167 0.0833 0.0000  plane waves:    3366
 k-point 13 :   0.5000 0.0833 0.0000  plane waves:    3376
 k-point 14 :   0.0833 0.1667 0.0000  plane waves:    3345
 k-point 15 :   0.1667 0.1667 0.0000  plane waves:    3349
 k-point 16 :   0.2500 0.1667 0.0000  plane waves:    3359
 k-point 17 :   0.3333 0.1667 0.0000  plane waves:    3361
 k-point 18 :   0.4167 0.1667 0.0000  plane waves:    3359
 k-point 19 :   0.5000 0.1667 0.0000  plane waves:    3356
 k-point 20 :   0.0833 0.2500 0.0000  plane waves:    3363
 k-point 21 :   0.1667 0.2500 0.0000  plane waves:    3359
 k-point 22 :   0.2500 0.2500 0.0000  plane waves:    3353
 k-point 23 :   0.3333 0.2500 0.0000  plane waves:    3357
 k-point 24 :   0.4167 0.2500 0.0000  plane waves:    3357
 k-point 25 :   0.5000 0.2500 0.0000  plane waves:    3344
 k-point 26 :   0.0833 0.3333 0.0000  plane waves:    3358
 k-point 27 :   0.1667 0.3333 0.0000  plane waves:    3361
 k-point 28 :   0.2500 0.3333 0.0000  plane waves:    3357
 k-point 29 :   0.3333 0.3333 0.0000  plane waves:    3367
 k-point 30 :   0.4167 0.3333 0.0000  plane waves:    3356
 k-point 31 :   0.5000 0.3333 0.0000  plane waves:    3352
 k-point 32 :   0.0833 0.4167 0.0000  plane waves:    3366
 k-point 33 :   0.1667 0.4167 0.0000  plane waves:    3359
 k-point 34 :   0.2500 0.4167 0.0000  plane waves:    3357
 k-point 35 :   0.3333 0.4167 0.0000  plane waves:    3356
 k-point 36 :   0.4167 0.4167 0.0000  plane waves:    3353
 k-point 37 :   0.5000 0.4167 0.0000  plane waves:    3360
 k-point 38 :   0.0833 0.5000 0.0000  plane waves:    3376
 k-point 39 :   0.1667 0.5000 0.0000  plane waves:    3356
 k-point 40 :   0.2500 0.5000 0.0000  plane waves:    3344
 k-point 41 :   0.3333 0.5000 0.0000  plane waves:    3352
 k-point 42 :   0.4167 0.5000 0.0000  plane waves:    3360
 k-point 43 :   0.5000 0.5000 0.0000  plane waves:    3348
 k-point 44 :   0.0833 0.0833 0.0833  plane waves:    3338
 k-point 45 :   0.1667 0.0833 0.0833  plane waves:    3350
 k-point 46 :   0.2500 0.0833 0.0833  plane waves:    3365
 k-point 47 :   0.3333 0.0833 0.0833  plane waves:    3368
 k-point 48 :   0.4167 0.0833 0.0833  plane waves:    3364
 k-point 49 :   0.5000 0.0833 0.0833  plane waves:    3364
 k-point 50 :   0.1667 0.1667 0.0833  plane waves:    3358
 k-point 51 :   0.2500 0.1667 0.0833  plane waves:    3352
 k-point 52 :   0.3333 0.1667 0.0833  plane waves:    3354
 k-point 53 :   0.4167 0.1667 0.0833  plane waves:    3368
 k-point 54 :   0.5000 0.1667 0.0833  plane waves:    3360
 k-point 55 :   0.1667 0.2500 0.0833  plane waves:    3352
 k-point 56 :   0.2500 0.2500 0.0833  plane waves:    3352
 k-point 57 :   0.3333 0.2500 0.0833  plane waves:    3354
 k-point 58 :   0.4167 0.2500 0.0833  plane waves:    3366
 k-point 59 :   0.5000 0.2500 0.0833  plane waves:    3358
 k-point 60 :   0.1667 0.3333 0.0833  plane waves:    3354
 k-point 61 :   0.2500 0.3333 0.0833  plane waves:    3354
 k-point 62 :   0.3333 0.3333 0.0833  plane waves:    3358
 k-point 63 :   0.4167 0.3333 0.0833  plane waves:    3353
 k-point 64 :   0.5000 0.3333 0.0833  plane waves:    3360
 k-point 65 :   0.1667 0.4167 0.0833  plane waves:    3368
 k-point 66 :   0.2500 0.4167 0.0833  plane waves:    3366
 k-point 67 :   0.3333 0.4167 0.0833  plane waves:    3353
 k-point 68 :   0.4167 0.4167 0.0833  plane waves:    3357
 k-point 69 :   0.5000 0.4167 0.0833  plane waves:    3346
 k-point 70 :   0.1667 0.5000 0.0833  plane waves:    3360
 k-point 71 :   0.2500 0.5000 0.0833  plane waves:    3358
 k-point 72 :   0.3333 0.5000 0.0833  plane waves:    3360
 k-point 73 :   0.4167 0.5000 0.0833  plane waves:    3346
 k-point 74 :   0.5000 0.5000 0.0833  plane waves:    3356
 k-point 75 :   0.1667 0.1667 0.1667  plane waves:    3380
 k-point 76 :   0.2500 0.1667 0.1667  plane waves:    3352
 k-point 77 :   0.3333 0.1667 0.1667  plane waves:    3360
 k-point 78 :   0.4167 0.1667 0.1667  plane waves:    3363
 k-point 79 :   0.5000 0.1667 0.1667  plane waves:    3342
 k-point 80 :   0.2500 0.2500 0.1667  plane waves:    3352
 k-point 81 :   0.3333 0.2500 0.1667  plane waves:    3356
 k-point 82 :   0.4167 0.2500 0.1667  plane waves:    3359
 k-point 83 :   0.5000 0.2500 0.1667  plane waves:    3358
 k-point 84 :   0.2500 0.3333 0.1667  plane waves:    3356
 k-point 85 :   0.3333 0.3333 0.1667  plane waves:    3365
 k-point 86 :   0.4167 0.3333 0.1667  plane waves:    3352
 k-point 87 :   0.5000 0.3333 0.1667  plane waves:    3354
 k-point 88 :   0.2500 0.4167 0.1667  plane waves:    3359
 k-point 89 :   0.3333 0.4167 0.1667  plane waves:    3352
 k-point 90 :   0.4167 0.4167 0.1667  plane waves:    3353
 k-point 91 :   0.5000 0.4167 0.1667  plane waves:    3342
 k-point 92 :   0.2500 0.5000 0.1667  plane waves:    3358
 k-point 93 :   0.3333 0.5000 0.1667  plane waves:    3354
 k-point 94 :   0.4167 0.5000 0.1667  plane waves:    3342
 k-point 95 :   0.5000 0.5000 0.1667  plane waves:    3344
 k-point 96 :   0.2500 0.2500 0.2500  plane waves:    3377
 k-point 97 :   0.3333 0.2500 0.2500  plane waves:    3355
 k-point 98 :   0.4167 0.2500 0.2500  plane waves:    3351
 k-point 99 :   0.5000 0.2500 0.2500  plane waves:    3342
 k-point ** :   0.3333 0.3333 0.2500  plane waves:    3340
 k-point ** :   0.4167 0.3333 0.2500  plane waves:    3352
 k-point ** :   0.5000 0.3333 0.2500  plane waves:    3358
 k-point ** :   0.3333 0.4167 0.2500  plane waves:    3352
 k-point ** :   0.4167 0.4167 0.2500  plane waves:    3354
 k-point ** :   0.5000 0.4167 0.2500  plane waves:    3356
 k-point ** :   0.3333 0.5000 0.2500  plane waves:    3358
 k-point ** :   0.4167 0.5000 0.2500  plane waves:    3356
 k-point ** :   0.5000 0.5000 0.2500  plane waves:    3348
 k-point ** :   0.3333 0.3333 0.3333  plane waves:    3344
 k-point ** :   0.4167 0.3333 0.3333  plane waves:    3344
 k-point ** :   0.5000 0.3333 0.3333  plane waves:    3350
 k-point ** :   0.4167 0.4167 0.3333  plane waves:    3347
 k-point ** :   0.5000 0.4167 0.3333  plane waves:    3358
 k-point ** :   0.4167 0.5000 0.3333  plane waves:    3358
 k-point ** :   0.5000 0.5000 0.3333  plane waves:    3332
 k-point ** :   0.4167 0.4167 0.4167  plane waves:    3349
 k-point ** :   0.5000 0.4167 0.4167  plane waves:    3352
 k-point ** :   0.5000 0.5000 0.4167  plane waves:    3368
 k-point ** :   0.5000 0.5000 0.5000  plane waves:    3328

 maximum and minimum number of plane-waves per node :       446      402

 maximum number of plane-waves:      3407
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=    9
   IXMIN=   -9   IYMIN=   -9   IZMIN=   -9


 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 MPI-rank0    56151. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      10183. kBytes
   fftplans  :       1345. kBytes
   grid      :       2409. kBytes
   one-center:          6. kBytes
   wavefun   :      12208. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 19
  (NGX  = 80   NGY  = 80   NGZ  = 80)
  gives a total of   6859 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      40.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          842 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.440
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0017: real time    0.0017


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


    POTLOK:  cpu time    0.0199: real time    0.0265
    SETDIJ:  cpu time    0.0010: real time    0.0011
     EDDAV:  cpu time    0.9004: real time    0.9049
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.9232: real time    0.9344

 eigenvalue-minimisations  :  6664
 total energy-change (2. order) : 0.2159469E+03  (-0.2775073E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00011046
  eigenvalues    EBANDS =       118.02227125
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       215.94686123 eV

  energy without entropy =      215.94697168  energy(sigma->0) =      215.94691645


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




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


     EDDAV:  cpu time    1.0314: real time    1.0338
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    1.0319: real time    1.0344

 eigenvalue-minimisations  :  8284
 total energy-change (2. order) :-0.2851189E+03  (-0.2758872E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.09670048
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.17200005 eV

  energy without entropy =      -69.17200005  energy(sigma->0) =      -69.17200005


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




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


     EDDAV:  cpu time    1.1423: real time    1.1453
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.1430: real time    1.1460

 eigenvalue-minimisations  :  9316
 total energy-change (2. order) :-0.1514027E+02  (-0.1505192E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.23696825
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.31226781 eV

  energy without entropy =      -84.31226781  energy(sigma->0) =      -84.31226781


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




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


     EDDAV:  cpu time    1.0933: real time    1.0964
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    1.0939: real time    1.0970

 eigenvalue-minimisations  :  8992
 total energy-change (2. order) :-0.1885279E+00  (-0.1880007E+00)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.42549619
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.50079576 eV

  energy without entropy =      -84.50079576  energy(sigma->0) =      -84.50079576


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




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


     EDDAV:  cpu time    1.0895: real time    1.0927
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0616: real time    0.0621
    MIXING:  cpu time    0.0015: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    1.1532: real time    1.1574

 eigenvalue-minimisations  :  8960
 total energy-change (2. order) :-0.4050718E-02  (-0.4046809E-02)
 number of electron      39.9999999 magnetization 
 augmentation part        1.5831311 magnetization 

 Broyden mixing:
  rms(total) = 0.14082E+01    rms(broyden)= 0.14082E+01
  rms(prec ) = 0.26738E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.42954691
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.50484647 eV

  energy without entropy =      -84.50484647  energy(sigma->0) =      -84.50484647


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




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


    POTLOK:  cpu time    0.0143: real time    0.0146
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    1.0554: real time    1.0584
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0014: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    1.1343: real time    1.1379

 eigenvalue-minimisations  :  8544
 total energy-change (2. order) : 0.2855833E+01  (-0.5048467E+00)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4626208 magnetization 

 Broyden mixing:
  rms(total) = 0.74602E+00    rms(broyden)= 0.74602E+00
  rms(prec ) = 0.12557E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6752
  1.6752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -342.14890012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       148.77358941
  PAW double counting   =      1970.82819957    -1978.70363964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.48423666
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.64901351 eV

  energy without entropy =      -81.64901351  energy(sigma->0) =      -81.64901351


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




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


    POTLOK:  cpu time    0.0141: real time    0.0143
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    1.0909: real time    1.0939
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1684: real time    1.1717

 eigenvalue-minimisations  :  8928
 total energy-change (2. order) : 0.5518205E+00  (-0.1035304E+00)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4301789 magnetization 

 Broyden mixing:
  rms(total) = 0.32833E+00    rms(broyden)= 0.32833E+00
  rms(prec ) = 0.47131E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8850
  1.2336  2.5363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -361.23275241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.40083594
  PAW double counting   =      2816.77311786    -2825.21230383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.91206447
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.09719298 eV

  energy without entropy =      -81.09719298  energy(sigma->0) =      -81.09719298


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




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


    POTLOK:  cpu time    0.0136: real time    0.0138
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    1.0738: real time    1.0767
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1510: real time    1.1543

 eigenvalue-minimisations  :  8800
 total energy-change (2. order) : 0.2934291E-01  (-0.1638659E-01)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4312315 magnetization 

 Broyden mixing:
  rms(total) = 0.70007E-01    rms(broyden)= 0.70007E-01
  rms(prec ) = 0.10957E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6760
  2.4008  1.2819  1.3454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60994532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.04726933
  PAW double counting   =      3430.06456491    -3438.74532914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.91038378
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06785007 eV

  energy without entropy =      -81.06785007  energy(sigma->0) =      -81.06785007


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




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


    POTLOK:  cpu time    0.0134: real time    0.0137
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    1.0075: real time    1.0101
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.0843: real time    1.0874

 eigenvalue-minimisations  :  8108
 total energy-change (2. order) : 0.1385768E-02  (-0.2853412E-02)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4288761 magnetization 

 Broyden mixing:
  rms(total) = 0.24595E-01    rms(broyden)= 0.24595E-01
  rms(prec ) = 0.38130E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6277
  2.5380  1.0949  1.0949  1.7829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.23991376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02363963
  PAW double counting   =      3473.60073316    -3482.25754365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.27935361
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06646430 eV

  energy without entropy =      -81.06646430  energy(sigma->0) =      -81.06646430


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




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


    POTLOK:  cpu time    0.0136: real time    0.0138
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    1.0440: real time    1.0469
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1223: real time    1.1256

 eigenvalue-minimisations  :  8536
 total energy-change (2. order) :-0.2684970E-03  (-0.1531644E-03)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4296063 magnetization 

 Broyden mixing:
  rms(total) = 0.60768E-02    rms(broyden)= 0.60768E-02
  rms(prec ) = 0.10184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5773
  2.4576  1.0325  1.7465  1.3249  1.3249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.49980278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05458458
  PAW double counting   =      3522.71541022    -3531.37812916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.04476959
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06673280 eV

  energy without entropy =      -81.06673280  energy(sigma->0) =      -81.06673280


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




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


    POTLOK:  cpu time    0.0141: real time    0.0144
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.9959: real time    0.9985
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    1.0739: real time    1.0769

 eigenvalue-minimisations  :  7940
 total energy-change (2. order) :-0.1014460E-03  (-0.5110867E-04)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4301098 magnetization 

 Broyden mixing:
  rms(total) = 0.39700E-02    rms(broyden)= 0.39699E-02
  rms(prec ) = 0.78721E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6631
  2.6431  2.3590  1.8437  1.0607  1.0359  1.0359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.52037321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05314907
  PAW double counting   =      3517.21665542    -3525.87532899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.02691046
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06683425 eV

  energy without entropy =      -81.06683425  energy(sigma->0) =      -81.06683425


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




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


    POTLOK:  cpu time    0.0135: real time    0.0137
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    1.0763: real time    1.0789
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1538: real time    1.1569

 eigenvalue-minimisations  :  8780
 total energy-change (2. order) :-0.1371371E-05  (-0.1182944E-04)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4296480 magnetization 

 Broyden mixing:
  rms(total) = 0.13297E-02    rms(broyden)= 0.13297E-02
  rms(prec ) = 0.17344E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6273
  2.6986  2.3022  1.7604  1.5125  1.1037  1.1037  0.9100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.62128109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.06029853
  PAW double counting   =      3517.18326871    -3525.84094677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.93414892
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06683562 eV

  energy without entropy =      -81.06683562  energy(sigma->0) =      -81.06683562


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




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


    POTLOK:  cpu time    0.0135: real time    0.0137
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    1.0333: real time    1.0357
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    1.1099: real time    1.1127

 eigenvalue-minimisations  :  8484
 total energy-change (2. order) :-0.4074836E-05  (-0.1550271E-05)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297106 magnetization 

 Broyden mixing:
  rms(total) = 0.38749E-03    rms(broyden)= 0.38749E-03
  rms(prec ) = 0.62584E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6609
  2.9447  2.5107  1.8131  1.8131  1.1918  0.9460  1.0341  1.0341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61068823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05964634
  PAW double counting   =      3515.97355151    -3524.62987107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94545216
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06683969 eV

  energy without entropy =      -81.06683969  energy(sigma->0) =      -81.06683969


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




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


    POTLOK:  cpu time    0.0134: real time    0.0137
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    1.1005: real time    1.1032
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1772: real time    1.1804

 eigenvalue-minimisations  :  9068
 total energy-change (2. order) :-0.3586511E-06  (-0.5124021E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297102 magnetization 

 Broyden mixing:
  rms(total) = 0.34455E-03    rms(broyden)= 0.34455E-03
  rms(prec ) = 0.61358E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6758
  2.9428  2.5907  1.8946  1.8946  1.6043  1.0947  1.0947  0.9885  0.9775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61084126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05962236
  PAW double counting   =      3515.41823880    -3524.07443543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94539845
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06684005 eV

  energy without entropy =      -81.06684005  energy(sigma->0) =      -81.06684005


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    1.0361: real time    1.0396
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    1.1129: real time    1.1168

 eigenvalue-minimisations  :  8460
 total energy-change (2. order) : 0.2408074E-06  (-0.7557930E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297396 magnetization 

 Broyden mixing:
  rms(total) = 0.64122E-04    rms(broyden)= 0.64121E-04
  rms(prec ) = 0.91111E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6578
  2.9492  2.5455  2.5455  1.8987  1.5532  1.0777  1.0777  1.0229  1.0229  0.8845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60977365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05951692
  PAW double counting   =      3515.34942227    -3524.00581624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94616304
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06683981 eV

  energy without entropy =      -81.06683981  energy(sigma->0) =      -81.06683981


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




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


    POTLOK:  cpu time    0.0137: real time    0.0140
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.9804: real time    0.9828
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0015: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    1.0581: real time    1.0612

 eigenvalue-minimisations  :  7928
 total energy-change (2. order) : 0.5658239E-07  (-0.5222973E-08)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297374 magnetization 

 Broyden mixing:
  rms(total) = 0.59800E-04    rms(broyden)= 0.59800E-04
  rms(prec ) = 0.83245E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6208
  2.9734  2.5145  2.5145  1.6849  1.6849  1.1767  1.1767  1.0877  1.0877  1.0205
  0.9074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60993988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05954891
  PAW double counting   =      3515.42823276    -3524.08468461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94597086
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06683975 eV

  energy without entropy =      -81.06683975  energy(sigma->0) =      -81.06683975


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




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


    POTLOK:  cpu time    0.0137: real time    0.0139
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.6789: real time    0.6808
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.7564: real time    0.7587

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.2521256E-07  (-0.3479583E-09)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297343 magnetization 

 Broyden mixing:
  rms(total) = 0.17846E-04    rms(broyden)= 0.17846E-04
  rms(prec ) = 0.29152E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6765
  2.9798  2.5409  2.5409  2.3212  1.9033  1.5730  1.0990  1.0990  1.0976  1.0976
  0.9049  0.9607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61038267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05958038
  PAW double counting   =      3515.41162564    -3524.06805583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94558123
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06683978 eV

  energy without entropy =      -81.06683978  energy(sigma->0) =      -81.06683978


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.6766: real time    0.6783
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6925: real time    0.6945

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.9159066E-08  (-0.4534323E-09)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297343 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61037381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05957877
  PAW double counting   =      3515.41910059    -3524.07551355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94560572
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06683979 eV

  energy without entropy =      -81.06683979  energy(sigma->0) =      -81.06683979


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.3642       2 -50.3642       3 -50.3642       4 -50.3642       5 -32.0560
       6 -32.0560       7 -32.0560       8 -32.0560       9 -63.1392      10 -63.1392
      11 -63.1392      12 -63.1392
 
 
 
 E-fermi :   6.4813     XC(G=0): -11.8211     alpha+bet :-13.1497


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9125      2.00000
      2     -11.5418      2.00000
      3     -11.5418      2.00000
      4     -11.5418      2.00000
      5      -6.0358      2.00000
      6      -6.0358      2.00000
      7      -6.0358      2.00000
      8      -3.6704      2.00000
      9      -3.6704      2.00000
     10      -3.6704      2.00000
     11      -2.1056      2.00000
     12      -2.1056      2.00000
     13      -0.1985      2.00000
     14       1.0115      2.00000
     15       1.0115      2.00000
     16       1.0115      2.00000
     17       3.7390      2.00000
     18       3.7390      2.00000
     19       3.7390      2.00000
     20       6.3656      2.00000
     21      11.0178      0.00000
     22      11.0178      0.00000
     23      11.0178      0.00000
     24      12.9700      0.00000
     25      13.7847      0.00000
     26      13.7847      0.00000
     27      13.7847      0.00000
     28      14.9229      0.00000

 k-point     2 :       0.0833    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.8719      2.00000
      2     -12.0258      2.00000
      3     -11.5050      2.00000
      4     -11.0971      2.00000
      5      -6.6169      2.00000
      6      -6.1186      2.00000
      7      -5.4609      2.00000
      8      -4.0055      2.00000
      9      -3.6682      2.00000
     10      -3.2242      2.00000
     11      -2.1493      2.00000
     12      -2.0422      2.00000
     13      -0.2804      2.00000
     14       0.9224      2.00000
     15       1.0375      2.00000
     16       1.0725      2.00000
     17       3.6189      2.00000
     18       3.7989      2.00000
     19       3.8353      2.00000
     20       6.3261      2.00000
     21      10.4911      0.00000
     22      11.1073      0.00000
     23      11.6868      0.00000
     24      12.8532      0.00000
     25      13.8574      0.00000
     26      13.9314      0.00000
     27      13.9763      0.00000
     28      14.8987      0.00000

 k-point     3 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.7508      2.00000
      2     -12.5369      2.00000
      3     -11.3958      2.00000
      4     -10.7051      2.00000
      5      -7.1609      2.00000
      6      -6.3482      2.00000
      7      -4.9837      2.00000
      8      -4.1252      2.00000
      9      -3.6674      2.00000
     10      -2.7377      2.00000
     11      -2.2805      2.00000
     12      -1.8752      2.00000
     13      -0.4310      2.00000
     14       0.7505      2.00000
     15       1.0497      2.00000
     16       1.1527      2.00000
     17       3.4791      2.00000
     18       3.9435      2.00000
     19       3.9497      2.00000
     20       6.2094      2.00000
     21      10.1393      0.00000
     22      11.3796      0.00000
     23      12.4580      0.00000
     24      12.6050      0.00000
     25      14.0895      0.00000
     26      14.3060      0.00000
     27      14.3990      0.00000
     28      14.8251      0.00000

 k-point     4 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5514      2.00000
      2     -13.0600      2.00000
      3     -11.2191      2.00000
      4     -10.3927      2.00000
      5      -7.6186      2.00000
      6      -6.6797      2.00000
      7      -4.7593      2.00000
      8      -3.8896      2.00000
      9      -3.6969      2.00000
     10      -2.4685      2.00000
     11      -2.2752      2.00000
     12      -1.6571      2.00000
     13      -0.5320      2.00000
     14       0.5025      2.00000
     15       0.9993      2.00000
     16       1.2230      2.00000
     17       3.3750      2.00000
     18       4.0993      2.00000
     19       4.1116      2.00000
     20       6.0271      2.00000
     21       9.9871      0.00000
     22      11.8353      0.00000
     23      12.2537      0.00000
     24      13.2755      0.00000
     25      14.4010      0.00000
     26      14.6526      0.00000
     27      14.8405      0.00000
     28      14.9823      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.2773      2.00000
      2     -13.5777      2.00000
      3     -10.9845      2.00000
      4     -10.2167      2.00000
      5      -7.9114      2.00000
      6      -7.0618      2.00000
      7      -4.6507      2.00000
      8      -3.8098      2.00000
      9      -3.4788      2.00000
     10      -2.6359      2.00000
     11      -1.8873      2.00000
     12      -1.4521      2.00000
     13      -0.5582      2.00000
     14       0.2133      2.00000
     15       0.9344      2.00000
     16       1.2231      2.00000
     17       3.3839      2.00000
     18       4.1329      2.00000
     19       4.3744      2.00000
     20       5.7936      2.00000
     21      10.0445      0.00000
     22      11.7770      0.00000
     23      12.4633      0.00000
     24      14.0415      0.00000
     25      14.5462      0.00000
     26      14.6507      0.00000
     27      15.4073      0.00000
     28      15.5637      0.00000

 k-point     6 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.9339      2.00000
      2     -14.0725      2.00000
      3     -10.7112      2.00000
      4     -10.2403      2.00000
      5      -7.9575      2.00000
      6      -7.4442      2.00000
      7      -4.4935      2.00000
      8      -4.0211      2.00000
      9      -3.1190      2.00000
     10      -2.7500      2.00000
     11      -1.5964      2.00000
     12      -1.3471      2.00000
     13      -0.5002      2.00000
     14      -0.0770      2.00000
     15       0.9292      2.00000
     16       1.1339      2.00000
     17       3.5345      2.00000
     18       4.0057      2.00000
     19       4.7307      2.00000
     20       5.4985      2.00000
     21      10.3001      0.00000
     22      11.2372      0.00000
     23      13.2060      0.00000
     24      14.5196      0.00000
     25      14.5380      0.00000
     26      14.5930      0.00000
     27      15.8028      0.00000
     28      16.0242      0.00000

 k-point     7 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5289      2.00000
      2     -14.5289      2.00000
      3     -10.4381      2.00000
      4     -10.4381      2.00000
      5      -7.7701      2.00000
      6      -7.7701      2.00000
      7      -4.2715      2.00000
      8      -4.2715      2.00000
      9      -2.8822      2.00000
     10      -2.8822      2.00000
     11      -1.4058      2.00000
     12      -1.4058      2.00000
     13      -0.3303      2.00000
     14      -0.3303      2.00000
     15       1.0101      2.00000
     16       1.0101      2.00000
     17       3.7733      2.00000
     18       3.7733      2.00000
     19       5.1304      2.00000
     20       5.1304      2.00000
     21      10.7177      0.00000
     22      10.7177      0.00000
     23      13.9747      0.00000
     24      13.9747      0.00000
     25      14.6316      0.00000
     26      14.6316      0.00000
     27      16.0074      0.00000
     28      16.0075      0.00000

 k-point     8 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -15.8315      2.00000
      2     -12.1849      2.00000
      3     -11.5590      2.00000
      4     -10.8901      2.00000
      5      -6.8947      2.00000
      6      -6.1061      2.00000
      7      -5.2812      2.00000
      8      -4.1430      2.00000
      9      -3.5965      2.00000
     10      -3.0565      2.00000
     11      -2.1309      2.00000
     12      -2.0339      2.00000
     13      -0.3536      2.00000
     14       0.9032      2.00000
     15       0.9528      2.00000
     16       1.1681      2.00000
     17       3.5883      2.00000
     18       3.7905      2.00000
     19       3.9151      2.00000
     20       6.2924      2.00000
     21      10.3500      0.00000
     22      11.1461      0.00000
     23      12.0218      0.00000
     24      12.8098      0.00000
     25      13.7701      0.00000
     26      13.9882      0.00000
     27      14.3141      0.00000
     28      14.8870      0.00000

 k-point     9 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -15.7110      2.00000
      2     -12.5828      2.00000
      3     -11.5019      2.00000
      4     -10.5719      2.00000
      5      -7.3474      2.00000
      6      -6.2828      2.00000
      7      -4.9319      2.00000
      8      -4.2264      2.00000
      9      -3.5636      2.00000
     10      -2.6866      2.00000
     11      -2.2096      2.00000
     12      -1.8912      2.00000
     13      -0.4799      2.00000
     14       0.7420      2.00000
     15       0.8859      2.00000
     16       1.3101      2.00000
     17       3.4939      2.00000
     18       3.8346      2.00000
     19       4.0927      2.00000
     20       6.1908      2.00000
     21      10.1269      0.00000
     22      11.3940      0.00000
     23      12.5870      0.00000
     24      12.7397      0.00000
     25      13.8416      0.00000
     26      14.2960      0.00000
     27      14.7955      0.00000
     28      14.8541      0.00000

 k-point    10 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -15.5125      2.00000
      2     -13.0645      2.00000
      3     -11.3392      2.00000
      4     -10.3140      2.00000
      5      -7.7442      2.00000
      6      -6.5999      2.00000
      7      -4.7472      2.00000
      8      -3.9927      2.00000
      9      -3.5979      2.00000
     10      -2.5019      2.00000
     11      -2.1430      2.00000
     12      -1.6809      2.00000
     13      -0.5515      2.00000
     14       0.4834      2.00000
     15       0.8199      2.00000
     16       1.4135      2.00000
     17       3.4094      2.00000
     18       3.9279      2.00000
     19       4.3059      2.00000
     20       6.0248      2.00000
     21      10.0257      0.00000
     22      11.8353      0.00000
     23      12.3155      0.00000
     24      13.4274      0.00000
     25      14.0963      0.00000
     26      14.6730      0.00000
     27      14.8100      0.00000
     28      15.3917      0.00000

 k-point    11 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1     -15.2399      2.00000
      2     -13.5629      2.00000
      3     -11.1064      2.00000
      4     -10.2030      2.00000
      5      -7.9692      2.00000
      6      -6.9804      2.00000
      7      -4.6466      2.00000
      8      -3.7594      2.00000
      9      -3.5650      2.00000
     10      -2.6263      2.00000
     11      -1.8085      2.00000
     12      -1.4797      2.00000
     13      -0.5630      2.00000
     14       0.1815      2.00000
     15       0.8002      2.00000
     16       1.4016      2.00000
     17       3.4305      2.00000
     18       4.0232      2.00000
     19       4.5119      2.00000
     20       5.8003      2.00000
     21      10.1056      0.00000
     22      11.8380      0.00000
     23      12.4554      0.00000
     24      14.0041      0.00000
     25      14.3572      0.00000
     26      14.8528      0.00000
     27      15.1450      0.00000
     28      15.9765      0.00000

 k-point    12 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.8990      2.00000
      2     -14.0474      2.00000
      3     -10.8264      2.00000
      4     -10.2936      2.00000
      5      -7.9470      2.00000
      6      -7.3700      2.00000
      7      -4.4857      2.00000
      8      -3.9872      2.00000
      9      -3.2019      2.00000
     10      -2.7537      2.00000
     11      -1.5389      2.00000
     12      -1.3597      2.00000
     13      -0.5156      2.00000
     14      -0.1172      2.00000
     15       0.8815      2.00000
     16       1.2599      2.00000
     17       3.5858      2.00000
     18       3.9896      2.00000
     19       4.7897      2.00000
     20       5.5093      2.00000
     21      10.3700      0.00000
     22      11.3074      0.00000
     23      13.1423      0.00000
     24      14.0827      0.00000
     25      14.6653      0.00000
     26      14.9154      0.00000
     27      15.6538      0.00000
     28      16.1991      0.00000

 k-point    13 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -14.4978      2.00000
      2     -14.4978      2.00000
      3     -10.5339      2.00000
      4     -10.5339      2.00000
      5      -7.7160      2.00000
      6      -7.7160      2.00000
      7      -4.2541      2.00000
      8      -4.2541      2.00000
      9      -2.9273      2.00000
     10      -2.9273      2.00000
     11      -1.3814      2.00000
     12      -1.3814      2.00000
     13      -0.3651      2.00000
     14      -0.3651      2.00000
     15       1.0566      2.00000
     16       1.0566      2.00000
     17       3.8083      2.00000
     18       3.8083      2.00000
     19       5.1527      2.00000
     20       5.1527      2.00000
     21      10.7898      0.00000
     22      10.7898      0.00000
     23      13.7764      0.00000
     24      13.7764      0.00000
     25      14.7999      0.00000
     26      14.7999      0.00000
     27      16.0133      0.00000
     28      16.0133      0.00000

 k-point    14 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -15.7110      2.00000
      2     -12.5828      2.00000
      3     -11.5019      2.00000
      4     -10.5719      2.00000
      5      -7.3471      2.00000
      6      -6.2849      2.00000
      7      -4.9222      2.00000
      8      -4.2426      2.00000
      9      -3.5508      2.00000
     10      -2.6867      2.00000
     11      -2.2222      2.00000
     12      -1.8836      2.00000
     13      -0.4839      2.00000
     14       0.6910      2.00000
     15       1.0091      2.00000
     16       1.2411      2.00000
     17       3.4639      2.00000
     18       3.9321      2.00000
     19       4.0264      2.00000
     20       6.1911      2.00000
     21      10.1233      0.00000
     22      11.4001      0.00000
     23      12.6004      0.00000
     24      12.7095      0.00000
     25      13.9673      0.00000
     26      14.1565      0.00000
     27      14.8264      0.00000
     28      14.8529      0.00000

 k-point    15 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -15.5921      2.00000
      2     -12.7641      2.00000
      3     -11.6083      2.00000
      4     -10.3503      2.00000
      5      -7.6872      2.00000
      6      -6.3068      2.00000
      7      -4.7502      2.00000
      8      -4.3539      2.00000
      9      -3.4257      2.00000
     10      -2.5653      2.00000
     11      -2.0710      2.00000
     12      -1.8933      2.00000
     13      -0.5539      2.00000
     14       0.5503      2.00000
     15       0.8824      2.00000
     16       1.4342      2.00000
     17       3.4268      2.00000
     18       3.9050      2.00000
     19       4.2360      2.00000
     20       6.1285      2.00000
     21      10.0951      0.00000
     22      11.5685      0.00000
     23      12.6180      0.00000
     24      13.2147      0.00000
     25      13.7335      0.00000
     26      14.3346      0.00000
     27      14.8831      0.00000
     28      15.3748      0.00000

 k-point    16 :       0.2500    0.1667    0.0000
  band No.  band energies     occupation 
      1     -15.3967      2.00000
      2     -13.1038      2.00000
      3     -11.5557      2.00000
      4     -10.2143      2.00000
      5      -7.9558      2.00000
      6      -6.5146      2.00000
      7      -4.6645      2.00000
      8      -4.1614      2.00000
      9      -3.4455      2.00000
     10      -2.5288      2.00000
     11      -1.8829      2.00000
     12      -1.7797      2.00000
     13      -0.5646      2.00000
     14       0.3885      2.00000
     15       0.7211      2.00000
     16       1.5988      2.00000
     17       3.4061      2.00000
     18       3.9161      2.00000
     19       4.4858      2.00000
     20       6.0066      2.00000
     21      10.1215      0.00000
     22      11.9237      0.00000
     23      12.4695      0.00000
     24      13.6150      0.00000
     25      13.9027      0.00000
     26      14.6006      0.00000
     27      14.8743      0.00000
     28      15.9626      0.00000

 k-point    17 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -15.1291      2.00000
      2     -13.5307      2.00000
      3     -11.3700      2.00000
      4     -10.2589      2.00000
      5      -8.0239      2.00000
      6      -6.8405      2.00000
      7      -4.6022      2.00000
      8      -3.7825      2.00000
      9      -3.6270      2.00000
     10      -2.6269      2.00000
     11      -1.6857      2.00000
     12      -1.5542      2.00000
     13      -0.5530      2.00000
     14       0.1627      2.00000
     15       0.7075      2.00000
     16       1.6153      2.00000
     17       3.4798      2.00000
     18       3.9736      2.00000
     19       4.7051      2.00000
     20       5.8125      2.00000
     21      10.2680      0.00000
     22      11.9947      0.00000
     23      12.5191      0.00000
     24      13.7036      0.00000
     25      14.4150      0.00000
     26      14.8695      0.00000
     27      14.9950      0.00000
     28      16.3185      0.00000

 k-point    18 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1     -14.7959      2.00000
      2     -13.9780      2.00000
      3     -11.1008      2.00000
      4     -10.4801      2.00000
      5      -7.8719      2.00000
      6      -7.2133      2.00000
      7      -4.4471      2.00000
      8      -3.9109      2.00000
      9      -3.3945      2.00000
     10      -2.7995      2.00000
     11      -1.5014      2.00000
     12      -1.3984      2.00000
     13      -0.5056      2.00000
     14      -0.1180      2.00000
     15       0.8942      2.00000
     16       1.4492      2.00000
     17       3.6683      2.00000
     18       3.9928      2.00000
     19       4.9253      2.00000
     20       5.5406      2.00000
     21      10.5618      0.00000
     22      11.5039      0.00000
     23      13.0537      0.00000
     24      13.6839      0.00000
     25      14.7808      0.00000
     26      14.9263      0.00000
     27      15.4933      0.00000
     28      16.1527      0.00000

 k-point    19 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -14.4073      2.00000
      2     -14.4073      2.00000
      3     -10.7875      2.00000
      4     -10.7875      2.00000
      5      -7.5761      2.00000
      6      -7.5761      2.00000
      7      -4.2046      2.00000
      8      -4.2046      2.00000
      9      -3.0572      2.00000
     10      -3.0572      2.00000
     11      -1.3865      2.00000
     12      -1.3865      2.00000
     13      -0.3607      2.00000
     14      -0.3607      2.00000
     15       1.1753      2.00000
     16       1.1753      2.00000
     17       3.8781      2.00000
     18       3.8781      2.00000
     19       5.2185      2.00000
     20       5.2185      2.00000
     21      10.9910      0.00000
     22      10.9910      0.00000
     23      13.4904      0.00000
     24      13.4904      0.00000
     25      14.9141      0.00000
     26      14.9141      0.00000
     27      16.0434      0.00000
     28      16.0531      0.00000

 k-point    20 :       0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.5125      2.00000
      2     -13.0645      2.00000
      3     -11.3391      2.00000
      4     -10.3141      2.00000
      5      -7.7438      2.00000
      6      -6.6037      2.00000
      7      -4.7215      2.00000
      8      -4.0531      2.00000
      9      -3.5468      2.00000
     10      -2.4720      2.00000
     11      -2.2145      2.00000
     12      -1.6600      2.00000
     13      -0.5582      2.00000
     14       0.4342      2.00000
     15       1.0351      2.00000
     16       1.2571      2.00000
     17       3.3656      2.00000
     18       4.0873      2.00000
     19       4.1941      2.00000
     20       6.0264      2.00000
     21      10.0166      0.00000
     22      11.8569      0.00000
     23      12.2987      0.00000
     24      13.4152      0.00000
     25      14.3370      0.00000
     26      14.4156      0.00000
     27      14.8384      0.00000
     28      15.3981      0.00000

 k-point    21 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.3967      2.00000
      2     -13.1038      2.00000
      3     -11.5555      2.00000
      4     -10.2144      2.00000
      5      -7.9557      2.00000
      6      -6.5212      2.00000
      7      -4.5895      2.00000
      8      -4.2643      2.00000
      9      -3.3834      2.00000
     10      -2.4956      2.00000
     11      -2.0647      2.00000
     12      -1.6826      2.00000
     13      -0.5672      2.00000
     14       0.3392      2.00000
     15       0.9377      2.00000
     16       1.4482      2.00000
     17       3.3476      2.00000
     18       4.0649      2.00000
     19       4.4027      2.00000
     20       6.0106      2.00000
     21      10.1037      0.00000
     22      11.9696      0.00000
     23      12.4182      0.00000
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     25      13.9465      0.00000
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     27      14.9167      0.00000
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 k-point    22 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
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     21      10.2543      0.00000
     22      12.1902      0.00000
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     25      14.0635      0.00000
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     27      14.9268      0.00000
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 k-point    23 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.9488      2.00000
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     17       3.4590      2.00000
     18       4.0678      2.00000
     19       4.8828      2.00000
     20       5.8054      2.00000
     21      10.4897      0.00000
     22      12.2018      0.00000
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     24      13.4237      0.00000
     25      14.3582      0.00000
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     27      15.0328      0.00000
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 k-point    24 :       0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.6311      2.00000
      2     -13.8846      2.00000
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     11      -1.7575      2.00000
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     14       0.1030      2.00000
     15       0.9737      2.00000
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     17       3.6829      2.00000
     18       4.0536      2.00000
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     20       5.5790      2.00000
     21      10.8316      0.00000
     22      11.7865      0.00000
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     24      13.3986      0.00000
     25      14.5568      0.00000
     26      14.7145      0.00000
     27      15.2375      0.00000
     28      16.1379      0.00000

 k-point    25 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2684      2.00000
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     11      -1.5917      2.00000
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     14      -0.1142      2.00000
     15       1.3095      2.00000
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     17       3.9221      2.00000
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     21      11.2799      0.00000
     22      11.2799      0.00000
     23      13.3187      0.00000
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     25      14.6937      0.00000
     26      14.6937      0.00000
     27      15.7150      0.00000
     28      15.7151      0.00000

 k-point    26 :       0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1     -15.2399      2.00000
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     10      -2.6107      2.00000
     11      -1.9090      2.00000
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     14       0.1901      2.00000
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     16       1.2221      2.00000
     17       3.3874      2.00000
     18       4.1351      2.00000
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     20       5.8058      2.00000
     21      10.0916      0.00000
     22      11.8302      0.00000
     23      12.4889      0.00000
     24      14.0369      0.00000
     25      14.5614      0.00000
     26      14.6130      0.00000
     27      15.1700      0.00000
     28      15.9246      0.00000

 k-point    27 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
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     11      -1.9609      2.00000
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     17       3.3947      2.00000
     18       4.1375      2.00000
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     20       5.8287      2.00000
     21      10.2305      0.00000
     22      11.9797      0.00000
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     24      14.0433      0.00000
     25      14.2738      0.00000
     26      14.6174      0.00000
     27      15.0928      0.00000
     28      16.0517      0.00000

 k-point    28 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
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     17       3.4130      2.00000
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     20       5.8237      2.00000
     21      10.4547      0.00000
     22      12.1826      0.00000
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     24      13.7884      0.00000
     25      14.1052      0.00000
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     27      15.0125      0.00000
     28      15.9861      0.00000

 k-point    29 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
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     21      10.7592      0.00000
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     25      14.1294      0.00000
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     27      14.9060      0.00000
     28      15.8978      0.00000

 k-point    30 :       0.4167    0.3333    0.0000
  band No.  band energies     occupation 
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     21      11.1441      0.00000
     22      12.0704      0.00000
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     25      14.1653      0.00000
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     27      14.9482      0.00000
     28      15.6636      0.00000

 k-point    31 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
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     21      11.6021      0.00000
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     25      14.3098      0.00000
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     27      15.2560      0.00000
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 k-point    32 :       0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1     -14.8990      2.00000
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     27      15.6573      0.00000
     28      16.1917      0.00000

 k-point    33 :       0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1     -14.7960      2.00000
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     25      14.4446      0.00000
     26      14.6112      0.00000
     27      15.3224      0.00000
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 k-point    34 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
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     25      14.1764      0.00000
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     27      14.9227      0.00000
     28      15.6286      0.00000

 k-point    35 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1     -14.4172      2.00000
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     21      11.1086      0.00000
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     25      14.1125      0.00000
     26      14.3443      0.00000
     27      14.6729      0.00000
     28      15.3647      0.00000

 k-point    36 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1     -14.1783      2.00000
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      3     -11.8154      2.00000
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     21      11.5000      0.00000
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     23      13.1730      0.00000
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     25      14.0831      0.00000
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     27      14.6603      0.00000
     28      15.0974      0.00000

 k-point    37 :       0.5000    0.4167    0.0000
  band No.  band energies     occupation 
      1     -13.9588      2.00000
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     11      -2.3641      2.00000
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     13       0.7744      2.00000
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     15       1.3482      2.00000
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     17       3.8922      2.00000
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     19       5.4471      2.00000
     20       5.4471      2.00000
     21      11.8996      0.00000
     22      11.8996      0.00000
     23      13.2646      0.00000
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     25      14.1012      0.00000
     26      14.1012      0.00000
     27      14.8294      0.00000
     28      14.8294      0.00000

 k-point    38 :       0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.4978      2.00000
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     11      -1.4839      2.00000
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     15       1.0191      2.00000
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     17       3.7958      2.00000
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     21      10.7748      0.00000
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     23      13.9746      0.00000
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     25      14.5729      0.00000
     26      14.5729      0.00000
     27      15.9930      0.00000
     28      15.9935      0.00000

 k-point    39 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.4073      2.00000
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      3     -10.7869      2.00000
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     11      -1.6434      2.00000
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     15       1.0715      2.00000
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     21      10.9442      0.00000
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     25      14.4380      0.00000
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     27      15.6268      0.00000
     28      15.6268      0.00000

 k-point    40 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2684      2.00000
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      3     -11.1245      2.00000
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     11      -1.8429      2.00000
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     13       0.2108      2.00000
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     21      11.2141      0.00000
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     25      14.3199      0.00000
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     27      15.1470      0.00000
     28      15.1470      0.00000

 k-point    41 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.1041      2.00000
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      3     -11.4674      2.00000
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     11      -2.1085      2.00000
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     13       0.5333      2.00000
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     15       1.2784      2.00000
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     19       5.4443      2.00000
     20       5.4443      2.00000
     21      11.5518      0.00000
     22      11.5518      0.00000
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     25      14.2684      0.00000
     26      14.2684      0.00000
     27      14.7947      0.00000
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 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.9588      2.00000
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     13       0.8685      2.00000
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     17       3.8691      2.00000
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     19       5.4646      2.00000
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     21      11.8838      0.00000
     22      11.8838      0.00000
     23      13.3120      0.00000
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     25      14.2070      0.00000
     26      14.2070      0.00000
     27      14.6197      0.00000
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 k-point    43 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8977      2.00000
      2     -13.8977      2.00000
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     11      -2.7053      2.00000
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     13       1.1106      2.00000
     14       1.1106      2.00000
     15       1.1707      2.00000
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     17       3.8775      2.00000
     18       3.8775      2.00000
     19       5.4608      2.00000
     20       5.4608      2.00000
     21      12.0457      0.00000
     22      12.0457      0.00000
     23      13.1802      0.00000
     24      13.1802      0.00000
     25      14.1635      0.00000
     26      14.1635      0.00000
     27      14.5821      0.00000
     28      14.5821      0.00000

 k-point    44 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -15.7912      2.00000
      2     -12.2941      2.00000
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     10      -2.9348      2.00000
     11      -2.0670      2.00000
     12      -2.0593      2.00000
     13      -0.4218      2.00000
     14       0.7753      2.00000
     15       1.0390      2.00000
     16       1.1969      2.00000
     17       3.5722      2.00000
     18       3.8007      2.00000
     19       3.9655      2.00000
     20       6.2637      2.00000
     21      10.2687      0.00000
     22      11.1867      0.00000
     23      12.2946      0.00000
     24      12.7819      0.00000
     25      13.8263      0.00000
     26      13.9385      0.00000
     27      14.5508      0.00000
     28      14.9089      0.00000

 k-point    45 :       0.1667    0.0833    0.0833
  band No.  band energies     occupation 
      1     -15.6712      2.00000
      2     -12.6214      2.00000
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     10      -2.6411      2.00000
     11      -2.1445      2.00000
     12      -1.8865      2.00000
     13      -0.5352      2.00000
     14       0.5724      2.00000
     15       1.0392      2.00000
     16       1.3106      2.00000
     17       3.4834      2.00000
     18       3.8748      2.00000
     19       4.1144      2.00000
     20       6.1748      2.00000
     21      10.1194      0.00000
     22      11.4168      0.00000
     23      12.6381      0.00000
     24      12.9017      0.00000
     25      13.8737      0.00000
     26      14.1918      0.00000
     27      14.7734      0.00000
     28      15.1414      0.00000

 k-point    46 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1     -15.4737      2.00000
      2     -13.0671      2.00000
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     10      -2.4838      2.00000
     11      -2.0973      2.00000
     12      -1.6597      2.00000
     13      -0.5815      2.00000
     14       0.3309      2.00000
     15       0.9800      2.00000
     16       1.4003      2.00000
     17       3.4010      2.00000
     18       3.9727      2.00000
     19       4.3281      2.00000
     20       6.0237      2.00000
     21      10.0565      0.00000
     22      11.8451      0.00000
     23      12.3554      0.00000
     24      13.5648      0.00000
     25      14.0623      0.00000
     26      14.5892      0.00000
     27      14.8008      0.00000
     28      15.6396      0.00000

 k-point    47 :       0.3333    0.0833    0.0833
  band No.  band energies     occupation 
      1     -15.2027      2.00000
      2     -13.5475      2.00000
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     10      -2.6025      2.00000
     11      -1.8212      2.00000
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     14       0.1077      2.00000
     15       0.9193      2.00000
     16       1.3795      2.00000
     17       3.4310      2.00000
     18       4.0509      2.00000
     19       4.5506      2.00000
     20       5.8111      2.00000
     21      10.1532      0.00000
     22      11.8860      0.00000
     23      12.4591      0.00000
     24      14.0244      0.00000
     25      14.3460      0.00000
     26      14.8546      0.00000
     27      15.0948      0.00000
     28      16.1268      0.00000

 k-point    48 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1     -14.8641      2.00000
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     11      -1.5858      2.00000
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     18       4.0074      2.00000
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     20       5.5294      2.00000
     21      10.4241      0.00000
     22      11.3632      0.00000
     23      13.1286      0.00000
     24      14.0684      0.00000
     25      14.6189      0.00000
     26      14.9292      0.00000
     27      15.5961      0.00000
     28      16.0604      0.00000

 k-point    49 :       0.5000    0.0833    0.0833
  band No.  band energies     occupation 
      1     -14.4665      2.00000
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     11      -1.4311      2.00000
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     15       1.0603      2.00000
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     21      10.8462      0.00000
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     23      13.7526      0.00000
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     25      14.7760      0.00000
     26      14.7760      0.00000
     27      15.9620      0.00000
     28      15.9622      0.00000

 k-point    50 :       0.1667    0.1667    0.0833
  band No.  band energies     occupation 
      1     -15.5529      2.00000
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     10      -2.5266      2.00000
     11      -1.9993      2.00000
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     14       0.3460      2.00000
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     16       1.4212      2.00000
     17       3.4458      2.00000
     18       3.9169      2.00000
     19       4.2565      2.00000
     20       6.1184      2.00000
     21      10.1120      0.00000
     22      11.5710      0.00000
     23      12.6328      0.00000
     24      13.3693      0.00000
     25      13.8145      0.00000
     26      14.2814      0.00000
     27      14.8271      0.00000
     28      15.5931      0.00000

 k-point    51 :       0.2500    0.1667    0.0833
  band No.  band energies     occupation 
      1     -15.3583      2.00000
      2     -13.1001      2.00000
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     10      -2.4827      2.00000
     11      -1.8670      2.00000
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     14       0.1459      2.00000
     15       0.9659      2.00000
     16       1.5736      2.00000
     17       3.4161      2.00000
     18       3.9472      2.00000
     19       4.4951      2.00000
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     21      10.1591      0.00000
     22      11.9008      0.00000
     23      12.4831      0.00000
     24      13.6961      0.00000
     25      14.0067      0.00000
     26      14.5715      0.00000
     27      14.8810      0.00000
     28      16.0635      0.00000

 k-point    52 :       0.3333    0.1667    0.0833
  band No.  band energies     occupation 
      1     -15.0922      2.00000
      2     -13.5130      2.00000
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     10      -2.6018      2.00000
     11      -1.6676      2.00000
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     14       0.0077      2.00000
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     18       4.0001      2.00000
     19       4.7235      2.00000
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     21      10.3182      0.00000
     22      12.0229      0.00000
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     25      14.4769      0.00000
     26      14.8608      0.00000
     27      15.0398      0.00000
     28      16.1395      0.00000

 k-point    53 :       0.4167    0.1667    0.0833
  band No.  band energies     occupation 
      1     -14.7612      2.00000
      2     -13.9518      2.00000
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     11      -1.4733      2.00000
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     15       0.9521      2.00000
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     20       5.5545      2.00000
     21      10.6164      0.00000
     22      11.5510      0.00000
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     24      13.6976      0.00000
     25      14.7969      0.00000
     26      14.9599      0.00000
     27      15.4324      0.00000
     28      15.9909      0.00000

 k-point    54 :       0.5000    0.1667    0.0833
  band No.  band energies     occupation 
      1     -14.3760      2.00000
      2     -14.3760      2.00000
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     11      -1.3547      2.00000
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     13      -0.2956      2.00000
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     15       1.1702      2.00000
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     17       3.8837      2.00000
     18       3.8837      2.00000
     19       5.2418      2.00000
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     21      11.0442      0.00000
     22      11.0442      0.00000
     23      13.4467      0.00000
     24      13.4467      0.00000
     25      14.9357      0.00000
     26      14.9357      0.00000
     27      15.8761      0.00000
     28      15.9280      0.00000

 k-point    55 :       0.1667    0.2500    0.0833
  band No.  band energies     occupation 
      1     -15.3584      2.00000
      2     -13.1001      2.00000
      3     -11.6228      2.00000
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     10      -2.4580      2.00000
     11      -1.9789      2.00000
     12      -1.6300      2.00000
     13      -0.5949      2.00000
     14       0.1498      2.00000
     15       1.0847      2.00000
     16       1.4632      2.00000
     17       3.3818      2.00000
     18       4.0320      2.00000
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     20       6.0074      2.00000
     21      10.1478      0.00000
     22      11.9278      0.00000
     23      12.4515      0.00000
     24      13.8545      0.00000
     25      13.9352      0.00000
     26      14.4839      0.00000
     27      14.9209      0.00000
     28      16.0290      0.00000

 k-point    56 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1     -15.1694      2.00000
      2     -13.2314      2.00000
      3     -11.7341      2.00000
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      5      -8.0799      2.00000
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     10      -2.4596      2.00000
     11      -1.8966      2.00000
     12      -1.5507      2.00000
     13      -0.5242      2.00000
     14       0.0889      2.00000
     15       0.9768      2.00000
     16       1.6393      2.00000
     17       3.3821      2.00000
     18       4.0510      2.00000
     19       4.6725      2.00000
     20       5.9440      2.00000
     21      10.3048      0.00000
     22      12.1230      0.00000
     23      12.5285      0.00000
     24      13.6494      0.00000
     25      14.2172      0.00000
     26      14.5480      0.00000
     27      14.9933      0.00000
     28      16.1256      0.00000

 k-point    57 :       0.3333    0.2500    0.0833
  band No.  band energies     occupation 
      1     -14.9125      2.00000
      2     -13.4998      2.00000
      3     -11.6762      2.00000
      4     -10.5122      2.00000
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      6      -6.7814      2.00000
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     10      -2.5843      2.00000
     11      -1.8137      2.00000
     12      -1.4198      2.00000
     13      -0.4072      2.00000
     14       0.1172      2.00000
     15       0.8956      2.00000
     16       1.7011      2.00000
     17       3.4741      2.00000
     18       4.0694      2.00000
     19       4.8944      2.00000
     20       5.8030      2.00000
     21      10.5446      0.00000
     22      12.1933      0.00000
     23      12.6182      0.00000
     24      13.4936      0.00000
     25      14.4987      0.00000
     26      14.6189      0.00000
     27      15.0628      0.00000
     28      16.0286      0.00000

 k-point    58 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1     -14.5967      2.00000
      2     -13.8569      2.00000
      3     -11.4703      2.00000
      4     -10.8339      2.00000
      5      -7.7370      2.00000
      6      -7.0852      2.00000
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      8      -3.9084      2.00000
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     10      -2.8673      2.00000
     11      -1.6413      2.00000
     12      -1.3798      2.00000
     13      -0.2583      2.00000
     14       0.0566      2.00000
     15       1.0232      2.00000
     16       1.5662      2.00000
     17       3.6876      2.00000
     18       4.0528      2.00000
     19       5.0926      2.00000
     20       5.5805      2.00000
     21      10.8850      0.00000
     22      11.8128      0.00000
     23      12.9456      0.00000
     24      13.4326      0.00000
     25      14.6258      0.00000
     26      14.7824      0.00000
     27      15.2085      0.00000
     28      15.9521      0.00000

 k-point    59 :       0.5000    0.2500    0.0833
  band No.  band energies     occupation 
      1     -14.2366      2.00000
      2     -14.2366      2.00000
      3     -11.1725      2.00000
      4     -11.1725      2.00000
      5      -7.4220      2.00000
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      7      -4.1830      2.00000
      8      -4.1830      2.00000
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     10      -3.2238      2.00000
     11      -1.4683      2.00000
     12      -1.4683      2.00000
     13      -0.0936      2.00000
     14      -0.0936      2.00000
     15       1.2992      2.00000
     16       1.2992      2.00000
     17       3.9213      2.00000
     18       3.9213      2.00000
     19       5.3215      2.00000
     20       5.3215      2.00000
     21      11.3240      0.00000
     22      11.3240      0.00000
     23      13.2599      0.00000
     24      13.2599      0.00000
     25      14.7484      0.00000
     26      14.7484      0.00000
     27      15.5981      0.00000
     28      15.5981      0.00000

 k-point    60 :       0.1667    0.3333    0.0833
  band No.  band energies     occupation 
      1     -15.0922      2.00000
      2     -13.5130      2.00000
      3     -11.4387      2.00000
      4     -10.2953      2.00000
      5      -8.0453      2.00000
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      8      -3.9866      2.00000
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     10      -2.5709      2.00000
     11      -1.8527      2.00000
     12      -1.4525      2.00000
     13      -0.4879      2.00000
     14       0.0687      2.00000
     15       1.0481      2.00000
     16       1.4011      2.00000
     17       3.4311      2.00000
     18       4.0957      2.00000
     19       4.6782      2.00000
     20       5.8297      2.00000
     21      10.2927      0.00000
     22      12.0171      0.00000
     23      12.5078      0.00000
     24      14.0240      0.00000
     25      14.2605      0.00000
     26      14.7548      0.00000
     27      15.1101      0.00000
     28      15.9989      0.00000

 k-point    61 :       0.2500    0.3333    0.0833
  band No.  band energies     occupation 
      1     -14.9125      2.00000
      2     -13.4999      2.00000
      3     -11.6760      2.00000
      4     -10.5120      2.00000
      5      -7.9778      2.00000
      6      -6.7878      2.00000
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     10      -2.5317      2.00000
     11      -1.9755      2.00000
     12      -1.4636      2.00000
     13      -0.3277      2.00000
     14       0.1887      2.00000
     15       0.9871      2.00000
     16       1.5702      2.00000
     17       3.4408      2.00000
     18       4.1156      2.00000
     19       4.8739      2.00000
     20       5.8184      2.00000
     21      10.5159      0.00000
     22      12.1858      0.00000
     23      12.6492      0.00000
     24      13.7720      0.00000
     25      14.2356      0.00000
     26      14.6118      0.00000
     27      15.0395      0.00000
     28      15.8930      0.00000

 k-point    62 :       0.3333    0.3333    0.0833
  band No.  band energies     occupation 
      1     -14.6715      2.00000
      2     -13.5762      2.00000
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     10      -2.5035      2.00000
     11      -2.1494      2.00000
     12      -1.4763      2.00000
     13      -0.1042      2.00000
     14       0.3784      2.00000
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     16       1.6822      2.00000
     17       3.5120      2.00000
     18       4.1146      2.00000
     19       5.0653      2.00000
     20       5.7368      2.00000
     21      10.8158      0.00000
     22      12.2748      0.00000
     23      12.8517      0.00000
     24      13.4228      0.00000
     25      14.2498      0.00000
     26      14.5585      0.00000
     27      14.9088      0.00000
     28      15.7940      0.00000

 k-point    63 :       0.4167    0.3333    0.0833
  band No.  band energies     occupation 
      1     -14.3830      2.00000
      2     -13.7809      2.00000
      3     -11.7285      2.00000
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     10      -2.7766      2.00000
     11      -2.0197      2.00000
     12      -1.5818      2.00000
     13       0.1259      2.00000
     14       0.4311      2.00000
     15       1.0902      2.00000
     16       1.6117      2.00000
     17       3.6935      2.00000
     18       4.0679      2.00000
     19       5.2236      2.00000
     20       5.5785      2.00000
     21      11.1896      0.00000
     22      12.0592      0.00000
     23      13.0393      0.00000
     24      13.3124      0.00000
     25      14.2689      0.00000
     26      14.5413      0.00000
     27      14.9293      0.00000
     28      15.5574      0.00000

 k-point    64 :       0.5000    0.3333    0.0833
  band No.  band energies     occupation 
      1     -14.0716      2.00000
      2     -14.0716      2.00000
      3     -11.5019      2.00000
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      5      -7.2636      2.00000
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      9      -3.1494      2.00000
     10      -3.1494      2.00000
     11      -1.7837      2.00000
     12      -1.7837      2.00000
     13       0.3183      2.00000
     14       0.3183      2.00000
     15       1.3766      2.00000
     16       1.3766      2.00000
     17       3.9190      2.00000
     18       3.9190      2.00000
     19       5.3900      2.00000
     20       5.3900      2.00000
     21      11.6259      0.00000
     22      11.6259      0.00000
     23      13.2216      0.00000
     24      13.2216      0.00000
     25      14.4035      0.00000
     26      14.4035      0.00000
     27      15.1922      0.00000
     28      15.1922      0.00000

 k-point    65 :       0.1667    0.4167    0.0833
  band No.  band energies     occupation 
      1     -14.7612      2.00000
      2     -13.9519      2.00000
      3     -11.1695      2.00000
      4     -10.5378      2.00000
      5      -7.8761      2.00000
      6      -7.2102      2.00000
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      8      -3.9331      2.00000
      9      -3.4151      2.00000
     10      -2.8022      2.00000
     11      -1.6798      2.00000
     12      -1.4377      2.00000
     13      -0.2855      2.00000
     14       0.0405      2.00000
     15       1.0236      2.00000
     16       1.2541      2.00000
     17       3.6158      2.00000
     18       4.0394      2.00000
     19       4.9495      2.00000
     20       5.5781      2.00000
     21      10.5828      0.00000
     22      11.5244      0.00000
     23      13.1151      0.00000
     24      14.0240      0.00000
     25      14.4756      0.00000
     26      14.8555      0.00000
     27      15.2808      0.00000
     28      16.0141      0.00000

 k-point    66 :       0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1     -14.5967      2.00000
      2     -13.8569      2.00000
      3     -11.4698      2.00000
      4     -10.8335      2.00000
      5      -7.7404      2.00000
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      7      -4.3420      2.00000
      8      -3.9790      2.00000
      9      -3.4994      2.00000
     10      -2.8275      2.00000
     11      -1.8590      2.00000
     12      -1.5306      2.00000
     13      -0.0417      2.00000
     14       0.2707      2.00000
     15       1.0377      2.00000
     16       1.3952      2.00000
     17       3.6271      2.00000
     18       4.0541      2.00000
     19       5.1061      2.00000
     20       5.6193      2.00000
     21      10.8341      0.00000
     22      11.7654      0.00000
     23      13.1386      0.00000
     24      13.8557      0.00000
     25      14.2628      0.00000
     26      14.6955      0.00000
     27      14.9420      0.00000
     28      15.5890      0.00000

 k-point    67 :       0.3333    0.4167    0.0833
  band No.  band energies     occupation 
      1     -14.3830      2.00000
      2     -13.7810      2.00000
      3     -11.7283      2.00000
      4     -11.1818      2.00000
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      6      -7.0160      2.00000
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     10      -2.7111      2.00000
     11      -2.1618      2.00000
     12      -1.6671      2.00000
     13       0.2578      2.00000
     14       0.5702      2.00000
     15       1.0476      2.00000
     16       1.5218      2.00000
     17       3.6576      2.00000
     18       4.0444      2.00000
     19       5.2438      2.00000
     20       5.6073      2.00000
     21      11.1574      0.00000
     22      12.0194      0.00000
     23      13.1790      0.00000
     24      13.5049      0.00000
     25      14.2047      0.00000
     26      14.4824      0.00000
     27      14.7065      0.00000
     28      15.3183      0.00000

 k-point    68 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1     -14.1445      2.00000
      2     -13.7909      2.00000
      3     -11.8441      2.00000
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     10      -2.5726      2.00000
     11      -2.4269      2.00000
     12      -1.8905      2.00000
     13       0.5496      2.00000
     14       0.8166      2.00000
     15       1.1076      2.00000
     16       1.5107      2.00000
     17       3.7543      2.00000
     18       4.0009      2.00000
     19       5.3380      2.00000
     20       5.5291      2.00000
     21      11.5254      0.00000
     22      12.1127      0.00000
     23      13.1474      0.00000
     24      13.3232      0.00000
     25      14.1903      0.00000
     26      14.2991      0.00000
     27      14.6582      0.00000
     28      15.0517      0.00000

 k-point    69 :       0.5000    0.4167    0.0833
  band No.  band energies     occupation 
      1     -13.9253      2.00000
      2     -13.9253      2.00000
      3     -11.7609      2.00000
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     10      -2.9113      2.00000
     11      -2.1700      2.00000
     12      -2.1700      2.00000
     13       0.7675      2.00000
     14       0.7675      2.00000
     15       1.3346      2.00000
     16       1.3346      2.00000
     17       3.8961      2.00000
     18       3.8961      2.00000
     19       5.4254      2.00000
     20       5.4254      2.00000
     21      11.8899      0.00000
     22      11.8899      0.00000
     23      13.2199      0.00000
     24      13.2199      0.00000
     25      14.2082      0.00000
     26      14.2082      0.00000
     27      14.7946      0.00000
     28      14.7946      0.00000

 k-point    70 :       0.1667    0.5000    0.0833
  band No.  band energies     occupation 
      1     -14.3760      2.00000
      2     -14.3760      2.00000
      3     -10.8536      2.00000
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     10      -3.1044      2.00000
     11      -1.5315      2.00000
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     13      -0.0744      2.00000
     14      -0.0744      2.00000
     15       1.0976      2.00000
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     17       3.8544      2.00000
     18       3.8544      2.00000
     19       5.2669      2.00000
     20       5.2669      2.00000
     21      11.0113      0.00000
     22      11.0113      0.00000
     23      13.6947      0.00000
     24      13.6947      0.00000
     25      14.6786      0.00000
     26      14.6786      0.00000
     27      15.5821      0.00000
     28      15.5821      0.00000

 k-point    71 :       0.2500    0.5000    0.0833
  band No.  band energies     occupation 
      1     -14.2367      2.00000
      2     -14.2367      2.00000
      3     -11.1720      2.00000
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      5      -7.4283      2.00000
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     10      -3.1989      2.00000
     11      -1.6812      2.00000
     12      -1.6812      2.00000
     13       0.1919      2.00000
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     15       1.1873      2.00000
     16       1.1873      2.00000
     17       3.8668      2.00000
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     19       5.3665      2.00000
     20       5.3665      2.00000
     21      11.2685      0.00000
     22      11.2685      0.00000
     23      13.6043      0.00000
     24      13.6043      0.00000
     25      14.4991      0.00000
     26      14.4991      0.00000
     27      15.1625      0.00000
     28      15.1625      0.00000

 k-point    72 :       0.3333    0.5000    0.0833
  band No.  band energies     occupation 
      1     -14.0717      2.00000
      2     -14.0717      2.00000
      3     -11.5016      2.00000
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      5      -7.2688      2.00000
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     11      -1.9185      2.00000
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     13       0.5190      2.00000
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     15       1.2749      2.00000
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     17       3.8666      2.00000
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     19       5.4315      2.00000
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     21      11.5809      0.00000
     22      11.5809      0.00000
     23      13.4514      0.00000
     24      13.4514      0.00000
     25      14.3493      0.00000
     26      14.3493      0.00000
     27      14.8378      0.00000
     28      14.8378      0.00000

 k-point    73 :       0.4167    0.5000    0.0833
  band No.  band energies     occupation 
      1     -13.9253      2.00000
      2     -13.9253      2.00000
      3     -11.7608      2.00000
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     10      -2.8841      2.00000
     11      -2.2237      2.00000
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     13       0.8573      2.00000
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     15       1.2730      2.00000
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     17       3.8749      2.00000
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     19       5.4417      2.00000
     20       5.4417      2.00000
     21      11.8754      0.00000
     22      11.8754      0.00000
     23      13.2697      0.00000
     24      13.2697      0.00000
     25      14.2845      0.00000
     26      14.2845      0.00000
     27      14.6203      0.00000
     28      14.6203      0.00000

 k-point    74 :       0.5000    0.5000    0.0833
  band No.  band energies     occupation 
      1     -13.8636      2.00000
      2     -13.8636      2.00000
      3     -11.8625      2.00000
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      5      -7.0866      2.00000
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     10      -2.6406      2.00000
     11      -2.4896      2.00000
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     13       1.1193      2.00000
     14       1.1193      2.00000
     15       1.1390      2.00000
     16       1.1390      2.00000
     17       3.8836      2.00000
     18       3.8836      2.00000
     19       5.4341      2.00000
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     21      12.0113      0.00000
     22      12.0113      0.00000
     23      13.1789      0.00000
     24      13.1789      0.00000
     25      14.2591      0.00000
     26      14.2591      0.00000
     27      14.5516      0.00000
     28      14.5516      0.00000

 k-point    75 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1     -15.4361      2.00000
      2     -12.8753      2.00000
      3     -11.7790      2.00000
      4     -10.2314      2.00000
      5      -7.9811      2.00000
      6      -6.3112      2.00000
      7      -4.7720      2.00000
      8      -4.3645      2.00000
      9      -3.3351      2.00000
     10      -2.4245      2.00000
     11      -1.8844      2.00000
     12      -1.7140      2.00000
     13      -0.6784      2.00000
     14       0.0668      2.00000
     15       1.2952      2.00000
     16       1.4059      2.00000
     17       3.4457      2.00000
     18       3.9570      2.00000
     19       4.3610      2.00000
     20       6.0785      2.00000
     21      10.1643      0.00000
     22      11.6577      0.00000
     23      12.6207      0.00000
     24      13.7523      0.00000
     25      13.9317      0.00000
     26      14.2640      0.00000
     27      14.8488      0.00000
     28      15.9822      0.00000

 k-point    76 :       0.2500    0.1667    0.1667
  band No.  band energies     occupation 
      1     -15.2444      2.00000
      2     -13.1122      2.00000
      3     -11.7692      2.00000
      4     -10.2492      2.00000
      5      -8.1082      2.00000
      6      -6.4965      2.00000
      7      -4.7242      2.00000
      8      -4.2336      2.00000
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     10      -2.3673      2.00000
     11      -1.7991      2.00000
     12      -1.4934      2.00000
     13      -0.6248      2.00000
     14      -0.1292      2.00000
     15       1.2526      2.00000
     16       1.5175      2.00000
     17       3.4231      2.00000
     18       4.0077      2.00000
     19       4.5668      2.00000
     20       5.9868      2.00000
     21      10.2697      0.00000
     22      11.9036      0.00000
     23      12.5044      0.00000
     24      13.8396      0.00000
     25      14.2098      0.00000
     26      14.5327      0.00000
     27      14.9781      0.00000
     28      16.2632      0.00000

 k-point    77 :       0.3333    0.1667    0.1667
  band No.  band energies     occupation 
      1     -14.9827      2.00000
      2     -13.4710      2.00000
      3     -11.6134      2.00000
      4     -10.4202      2.00000
      5      -8.0644      2.00000
      6      -6.8095      2.00000
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      8      -3.9732      2.00000
      9      -3.5766      2.00000
     10      -2.5209      2.00000
     11      -1.6283      2.00000
     12      -1.3191      2.00000
     13      -0.4584      2.00000
     14      -0.1667      2.00000
     15       1.1450      2.00000
     16       1.5170      2.00000
     17       3.4874      2.00000
     18       4.0494      2.00000
     19       4.7971      2.00000
     20       5.8233      2.00000
     21      10.4635      0.00000
     22      12.0917      0.00000
     23      12.4164      0.00000
     24      13.7849      0.00000
     25      14.5329      0.00000
     26      14.8365      0.00000
     27      15.1416      0.00000
     28      15.8715      0.00000

 k-point    78 :       0.4167    0.1667    0.1667
  band No.  band energies     occupation 
      1     -14.6589      2.00000
      2     -13.8789      2.00000
      3     -11.3565      2.00000
      4     -10.7093      2.00000
      5      -7.8566      2.00000
      6      -7.1781      2.00000
      7      -4.4386      2.00000
      8      -3.9185      2.00000
      9      -3.5581      2.00000
     10      -2.8289      2.00000
     11      -1.4369      2.00000
     12      -1.2557      2.00000
     13      -0.2704      2.00000
     14      -0.1047      2.00000
     15       1.0910      2.00000
     16       1.3674      2.00000
     17       3.6736      2.00000
     18       4.0289      2.00000
     19       5.0309      2.00000
     20       5.5845      2.00000
     21      10.7727      0.00000
     22      11.6808      0.00000
     23      12.8693      0.00000
     24      13.6963      0.00000
     25      14.6976      0.00000
     26      14.9804      0.00000
     27      15.2204      0.00000
     28      15.9136      0.00000

 k-point    79 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -14.2848      2.00000
      2     -14.2848      2.00000
      3     -11.0410      2.00000
      4     -11.0410      2.00000
      5      -7.5433      2.00000
      6      -7.5433      2.00000
      7      -4.1894      2.00000
      8      -4.1894      2.00000
      9      -3.1973      2.00000
     10      -3.1973      2.00000
     11      -1.3022      2.00000
     12      -1.3022      2.00000
     13      -0.1261      2.00000
     14      -0.1261      2.00000
     15       1.1783      2.00000
     16       1.1783      2.00000
     17       3.8912      2.00000
     18       3.8912      2.00000
     19       5.3009      2.00000
     20       5.3009      2.00000
     21      11.1948      0.00000
     22      11.1948      0.00000
     23      13.3623      0.00000
     24      13.3623      0.00000
     25      14.8594      0.00000
     26      14.8594      0.00000
     27      15.5296      0.00000
     28      15.5296      0.00000

 k-point    80 :       0.2500    0.2500    0.1667
  band No.  band energies     occupation 
      1     -15.0579      2.00000
      2     -13.2088      2.00000
      3     -11.8654      2.00000
      4     -10.3901      2.00000
      5      -8.1280      2.00000
      6      -6.5951      2.00000
      7      -4.7931      2.00000
      8      -4.1102      2.00000
      9      -3.5027      2.00000
     10      -2.2577      2.00000
     11      -1.7360      2.00000
     12      -1.3162      2.00000
     13      -0.5333      2.00000
     14      -0.2443      2.00000
     15       1.2830      2.00000
     16       1.5833      2.00000
     17       3.4287      2.00000
     18       4.0458      2.00000
     19       4.7382      2.00000
     20       5.9237      2.00000
     21      10.4501      0.00000
     22      12.0210      0.00000
     23      12.4865      0.00000
     24      13.8022      0.00000
     25      14.3415      0.00000
     26      14.7074      0.00000
     27      15.1393      0.00000
     28      15.9430      0.00000

 k-point    81 :       0.3333    0.2500    0.1667
  band No.  band energies     occupation 
      1     -14.8049      2.00000
      2     -13.4439      2.00000
      3     -11.8082      2.00000
      4     -10.6482      2.00000
      5      -8.0132      2.00000
      6      -6.8210      2.00000
      7      -4.7774      2.00000
      8      -3.8927      2.00000
      9      -3.7089      2.00000
     10      -2.3782      2.00000
     11      -1.6003      2.00000
     12      -1.1811      2.00000
     13      -0.3347      2.00000
     14      -0.1758      2.00000
     15       1.1725      2.00000
     16       1.6267      2.00000
     17       3.5070      2.00000
     18       4.0684      2.00000
     19       4.9391      2.00000
     20       5.7868      2.00000
     21      10.7030      0.00000
     22      12.1676      0.00000
     23      12.4403      0.00000
     24      13.6285      0.00000
     25      14.4997      0.00000
     26      14.8901      0.00000
     27      15.1736      0.00000
     28      15.7270      0.00000

 k-point    82 :       0.4167    0.2500    0.1667
  band No.  band energies     occupation 
      1     -14.4951      2.00000
      2     -13.7786      2.00000
      3     -11.6053      2.00000
      4     -10.9753      2.00000
      5      -7.7807      2.00000
      6      -7.1346      2.00000
      7      -4.6344      2.00000
      8      -4.0900      2.00000
      9      -3.4839      2.00000
     10      -2.7132      2.00000
     11      -1.3831      2.00000
     12      -1.1345      2.00000
     13      -0.1560      2.00000
     14      -0.0458      2.00000
     15       1.1461      2.00000
     16       1.4984      2.00000
     17       3.6991      2.00000
     18       4.0471      2.00000
     19       5.1282      2.00000
     20       5.5769      2.00000
     21      11.0359      0.00000
     22      11.8803      0.00000
     23      12.7469      0.00000
     24      13.4652      0.00000
     25      14.5679      0.00000
     26      14.9128      0.00000
     27      15.2114      0.00000
     28      15.6550      0.00000

 k-point    83 :       0.5000    0.2500    0.1667
  band No.  band energies     occupation 
      1     -14.1442      2.00000
      2     -14.1442      2.00000
      3     -11.3113      2.00000
      4     -11.3113      2.00000
      5      -7.4726      2.00000
      6      -7.4726      2.00000
      7      -4.3898      2.00000
      8      -4.3898      2.00000
      9      -3.1054      2.00000
     10      -3.1054      2.00000
     11      -1.2074      2.00000
     12      -1.2074      2.00000
     13      -0.0387      2.00000
     14      -0.0387      2.00000
     15       1.2852      2.00000
     16       1.2852      2.00000
     17       3.9179      2.00000
     18       3.9179      2.00000
     19       5.3391      2.00000
     20       5.3391      2.00000
     21      11.4446      0.00000
     22      11.4446      0.00000
     23      13.1538      0.00000
     24      13.1538      0.00000
     25      14.7325      0.00000
     26      14.7325      0.00000
     27      15.4149      0.00000
     28      15.4149      0.00000

 k-point    84 :       0.2500    0.3333    0.1667
  band No.  band energies     occupation 
      1     -14.8049      2.00000
      2     -13.4439      2.00000
      3     -11.8082      2.00000
      4     -10.6481      2.00000
      5      -8.0137      2.00000
      6      -6.8234      2.00000
      7      -4.7652      2.00000
      8      -3.9260      2.00000
      9      -3.6754      2.00000
     10      -2.3434      2.00000
     11      -1.6912      2.00000
     12      -1.2020      2.00000
     13      -0.2951      2.00000
     14      -0.1295      2.00000
     15       1.2314      2.00000
     16       1.5481      2.00000
     17       3.4965      2.00000
     18       4.0797      2.00000
     19       4.9339      2.00000
     20       5.7946      2.00000
     21      10.6894      0.00000
     22      12.1744      0.00000
     23      12.4461      0.00000
     24      13.7432      0.00000
     25      14.3823      0.00000
     26      14.8841      0.00000
     27      15.1437      0.00000
     28      15.7269      0.00000

 k-point    85 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1     -14.5668      2.00000
      2     -13.5029      2.00000
      3     -11.9072      2.00000
      4     -10.9561      2.00000
      5      -7.8666      2.00000
      6      -6.9145      2.00000
      7      -4.8888      2.00000
      8      -4.0797      2.00000
      9      -3.5523      2.00000
     10      -2.1977      2.00000
     11      -1.8392      2.00000
     12      -1.1499      2.00000
     13      -0.0482      2.00000
     14       0.0705      2.00000
     15       1.1684      2.00000
     16       1.6242      2.00000
     17       3.5578      2.00000
     18       4.0883      2.00000
     19       5.0842      2.00000
     20       5.6981      2.00000
     21      10.9791      0.00000
     22      12.2118      0.00000
     23      12.5641      0.00000
     24      13.5534      0.00000
     25      14.3091      0.00000
     26      14.8686      0.00000
     27      14.9929      0.00000
     28      15.5706      0.00000

 k-point    86 :       0.4167    0.3333    0.1667
  band No.  band energies     occupation 
      1     -14.2824      2.00000
      2     -13.6943      2.00000
      3     -11.8318      2.00000
      4     -11.2937      2.00000
      5      -7.6393      2.00000
      6      -7.1072      2.00000
      7      -4.8623      2.00000
      8      -4.3938      2.00000
      9      -3.2288      2.00000
     10      -2.4636      2.00000
     11      -1.6542      2.00000
     12      -1.2141      2.00000
     13       0.1742      2.00000
     14       0.2708      2.00000
     15       1.1838      2.00000
     16       1.5477      2.00000
     17       3.7193      2.00000
     18       4.0534      2.00000
     19       5.2150      2.00000
     20       5.5359      2.00000
     21      11.3200      0.00000
     22      12.0377      0.00000
     23      12.8020      0.00000
     24      13.3555      0.00000
     25      14.3308      0.00000
     26      14.7399      0.00000
     27      14.9552      0.00000
     28      15.3544      0.00000

 k-point    87 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -13.9766      2.00000
      2     -13.9766      2.00000
      3     -11.6054      2.00000
      4     -11.6054      2.00000
      5      -7.3690      2.00000
      6      -7.3690      2.00000
      7      -4.6794      2.00000
      8      -4.6794      2.00000
      9      -2.8512      2.00000
     10      -2.8512      2.00000
     11      -1.3989      2.00000
     12      -1.3989      2.00000
     13       0.3040      2.00000
     14       0.3040      2.00000
     15       1.3496      2.00000
     16       1.3496      2.00000
     17       3.9223      2.00000
     18       3.9223      2.00000
     19       5.3592      2.00000
     20       5.3592      2.00000
     21      11.6934      0.00000
     22      11.6934      0.00000
     23      13.1033      0.00000
     24      13.1033      0.00000
     25      14.5082      0.00000
     26      14.5082      0.00000
     27      15.1032      0.00000
     28      15.1032      0.00000

 k-point    88 :       0.2500    0.4167    0.1667
  band No.  band energies     occupation 
      1     -14.4951      2.00000
      2     -13.7786      2.00000
      3     -11.6051      2.00000
      4     -10.9752      2.00000
      5      -7.7822      2.00000
      6      -7.1381      2.00000
      7      -4.6176      2.00000
      8      -4.0932      2.00000
      9      -3.4710      2.00000
     10      -2.6859      2.00000
     11      -1.5108      2.00000
     12      -1.2150      2.00000
     13      -0.0234      2.00000
     14       0.0616      2.00000
     15       1.1785      2.00000
     16       1.3938      2.00000
     17       3.6739      2.00000
     18       4.0389      2.00000
     19       5.1374      2.00000
     20       5.5974      2.00000
     21      11.0094      0.00000
     22      11.8578      0.00000
     23      12.8251      0.00000
     24      13.6413      0.00000
     25      14.3868      0.00000
     26      14.8651      0.00000
     27      15.0989      0.00000
     28      15.5224      0.00000

 k-point    89 :       0.3333    0.4167    0.1667
  band No.  band energies     occupation 
      1     -14.2824      2.00000
      2     -13.6943      2.00000
      3     -11.8316      2.00000
      4     -11.2936      2.00000
      5      -7.6407      2.00000
      6      -7.1099      2.00000
      7      -4.8533      2.00000
      8      -4.3904      2.00000
      9      -3.2201      2.00000
     10      -2.4144      2.00000
     11      -1.7588      2.00000
     12      -1.2761      2.00000
     13       0.2829      2.00000
     14       0.3507      2.00000
     15       1.1736      2.00000
     16       1.4812      2.00000
     17       3.6980      2.00000
     18       4.0339      2.00000
     19       5.2291      2.00000
     20       5.5561      2.00000
     21      11.2975      0.00000
     22      12.0161      0.00000
     23      12.8748      0.00000
     24      13.4750      0.00000
     25      14.2354      0.00000
     26      14.6451      0.00000
     27      14.9206      0.00000
     28      15.2499      0.00000

 k-point    90 :       0.4167    0.4167    0.1667
  band No.  band energies     occupation 
      1     -14.0446      2.00000
      2     -13.6959      2.00000
      3     -11.9329      2.00000
      4     -11.6069      2.00000
      5      -7.4538      2.00000
      6      -7.1431      2.00000
      7      -4.9791      2.00000
      8      -4.6990      2.00000
      9      -2.8866      2.00000
     10      -2.1943      2.00000
     11      -2.0047      2.00000
     12      -1.4627      2.00000
     13       0.5617      2.00000
     14       0.6490      2.00000
     15       1.1821      2.00000
     16       1.4546      2.00000
     17       3.7860      2.00000
     18       4.0030      2.00000
     19       5.2887      2.00000
     20       5.4592      2.00000
     21      11.6040      0.00000
     22      12.0463      0.00000
     23      12.9889      0.00000
     24      13.2935      0.00000
     25      14.2599      0.00000
     26      14.5077      0.00000
     27      14.7381      0.00000
     28      14.9893      0.00000

 k-point    91 :       0.5000    0.4167    0.1667
  band No.  band energies     occupation 
      1     -13.8265      2.00000
      2     -13.8265      2.00000
      3     -11.8459      2.00000
      4     -11.8459      2.00000
      5      -7.2680      2.00000
      6      -7.2680      2.00000
      7      -4.9204      2.00000
      8      -4.9204      2.00000
      9      -2.5180      2.00000
     10      -2.5180      2.00000
     11      -1.7386      2.00000
     12      -1.7386      2.00000
     13       0.7291      2.00000
     14       0.7291      2.00000
     15       1.3007      2.00000
     16       1.3007      2.00000
     17       3.9141      2.00000
     18       3.9141      2.00000
     19       5.3561      2.00000
     20       5.3561      2.00000
     21      11.8825      0.00000
     22      11.8825      0.00000
     23      13.1405      0.00000
     24      13.1405      0.00000
     25      14.3844      0.00000
     26      14.3844      0.00000
     27      14.7584      0.00000
     28      14.7584      0.00000

 k-point    92 :       0.2500    0.5000    0.1667
  band No.  band energies     occupation 
      1     -14.1442      2.00000
      2     -14.1442      2.00000
      3     -11.3110      2.00000
      4     -11.3110      2.00000
      5      -7.4754      2.00000
      6      -7.4754      2.00000
      7      -4.3778      2.00000
      8      -4.3778      2.00000
      9      -3.0912      2.00000
     10      -3.0912      2.00000
     11      -1.3301      2.00000
     12      -1.3301      2.00000
     13       0.1276      2.00000
     14       0.1276      2.00000
     15       1.2264      2.00000
     16       1.2264      2.00000
     17       3.8889      2.00000
     18       3.8889      2.00000
     19       5.3631      2.00000
     20       5.3631      2.00000
     21      11.4156      0.00000
     22      11.4156      0.00000
     23      13.2928      0.00000
     24      13.2928      0.00000
     25      14.5931      0.00000
     26      14.5931      0.00000
     27      15.2729      0.00000
     28      15.2729      0.00000

 k-point    93 :       0.3333    0.5000    0.1667
  band No.  band energies     occupation 
      1     -13.9767      2.00000
      2     -13.9767      2.00000
      3     -11.6052      2.00000
      4     -11.6052      2.00000
      5      -7.3718      2.00000
      6      -7.3718      2.00000
      7      -4.6701      2.00000
      8      -4.6701      2.00000
      9      -2.8263      2.00000
     10      -2.8263      2.00000
     11      -1.5004      2.00000
     12      -1.5004      2.00000
     13       0.4568      2.00000
     14       0.4568      2.00000
     15       1.2779      2.00000
     16       1.2779      2.00000
     17       3.8860      2.00000
     18       3.8860      2.00000
     19       5.3884      2.00000
     20       5.3884      2.00000
     21      11.6631      0.00000
     22      11.6631      0.00000
     23      13.2359      0.00000
     24      13.2359      0.00000
     25      14.3850      0.00000
     26      14.3850      0.00000
     27      15.0041      0.00000
     28      15.0041      0.00000

 k-point    94 :       0.4167    0.5000    0.1667
  band No.  band energies     occupation 
      1     -13.8265      2.00000
      2     -13.8265      2.00000
      3     -11.8458      2.00000
      4     -11.8458      2.00000
      5      -7.2691      2.00000
      6      -7.2691      2.00000
      7      -4.9174      2.00000
      8      -4.9174      2.00000
      9      -2.4966      2.00000
     10      -2.4966      2.00000
     11      -1.7811      2.00000
     12      -1.7811      2.00000
     13       0.8014      2.00000
     14       0.8014      2.00000
     15       1.2526      2.00000
     16       1.2526      2.00000
     17       3.8979      2.00000
     18       3.8979      2.00000
     19       5.3688      2.00000
     20       5.3688      2.00000
     21      11.8721      0.00000
     22      11.8721      0.00000
     23      13.1818      0.00000
     24      13.1818      0.00000
     25      14.3604      0.00000
     26      14.3604      0.00000
     27      14.7163      0.00000
     28      14.7163      0.00000

 k-point    95 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1     -13.7626      2.00000
      2     -13.7626      2.00000
      3     -11.9424      2.00000
      4     -11.9424      2.00000
      5      -7.2243      2.00000
      6      -7.2243      2.00000
      7      -5.0145      2.00000
      8      -5.0145      2.00000
      9      -2.2137      2.00000
     10      -2.2137      2.00000
     11      -2.0510      2.00000
     12      -2.0510      2.00000
     13       1.0437      2.00000
     14       1.0437      2.00000
     15       1.1334      2.00000
     16       1.1334      2.00000
     17       3.9091      2.00000
     18       3.9091      2.00000
     19       5.3500      2.00000
     20       5.3500      2.00000
     21      11.9577      0.00000
     22      11.9577      0.00000
     23      13.1582      0.00000
     24      13.1582      0.00000
     25      14.4812      0.00000
     26      14.4812      0.00000
     27      14.4880      0.00000
     28      14.4880      0.00000

 k-point    96 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8761      2.00000
      2     -13.2351      2.00000
      3     -11.9831      2.00000
      4     -10.5884      2.00000
      5      -8.1158      2.00000
      6      -6.6847      2.00000
      7      -5.0094      2.00000
      8      -3.8813      2.00000
      9      -3.7444      2.00000
     10      -2.0335      2.00000
     11      -1.5799      2.00000
     12      -1.0555      2.00000
     13      -0.5585      2.00000
     14      -0.3259      2.00000
     15       1.4458      2.00000
     16       1.5317      2.00000
     17       3.4648      2.00000
     18       4.0519      2.00000
     19       4.8669      2.00000
     20       5.8611      2.00000
     21      10.6711      0.00000
     22      12.0277      0.00000
     23      12.4199      0.00000
     24      13.9079      0.00000
     25      14.2584      0.00000
     26      14.9751      0.00000
     27      15.3615      0.00000
     28      15.8089      0.00000

 k-point    97 :       0.3333    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.6305      2.00000
      2     -13.3887      2.00000
      3     -11.9711      2.00000
      4     -10.8710      2.00000
      5      -7.9987      2.00000
      6      -6.8803      2.00000
      7      -5.0904      2.00000
      8      -4.0807      2.00000
      9      -3.5677      2.00000
     10      -2.0581      2.00000
     11      -1.4285      2.00000
     12      -0.9233      2.00000
     13      -0.3896      2.00000
     14      -0.1536      2.00000
     15       1.3392      2.00000
     16       1.5618      2.00000
     17       3.5447      2.00000
     18       4.0656      2.00000
     19       5.0191      2.00000
     20       5.7329      2.00000
     21      10.9432      0.00000
     22      12.1527      0.00000
     23      12.3478      0.00000
     24      13.7553      0.00000
     25      14.2871      0.00000
     26      15.0502      0.00000
     27      15.3359      0.00000
     28      15.5445      0.00000

 k-point    98 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.3325      2.00000
      2     -13.6673      2.00000
      3     -11.8008      2.00000
      4     -11.1993      2.00000
      5      -7.7802      2.00000
      6      -7.1694      2.00000
      7      -4.9947      2.00000
      8      -4.4377      2.00000
      9      -3.1992      2.00000
     10      -2.3868      2.00000
     11      -1.1994      2.00000
     12      -0.9104      2.00000
     13      -0.1132      2.00000
     14       0.0533      2.00000
     15       1.2473      2.00000
     16       1.4493      2.00000
     17       3.7158      2.00000
     18       4.0388      2.00000
     19       5.1688      2.00000
     20       5.5446      2.00000
     21      11.2575      0.00000
     22      11.9621      0.00000
     23      12.6352      0.00000
     24      13.4948      0.00000
     25      14.3025      0.00000
     26      14.8667      0.00000
     27      15.2240      0.00000
     28      15.4492      0.00000

 k-point    99 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.0007      2.00000
      2     -14.0007      2.00000
      3     -11.5252      2.00000
      4     -11.5252      2.00000
      5      -7.4894      2.00000
      6      -7.4894      2.00000
      7      -4.7595      2.00000
      8      -4.7595      2.00000
      9      -2.7951      2.00000
     10      -2.7951      2.00000
     11      -1.0092      2.00000
     12      -1.0092      2.00000
     13       0.0810      2.00000
     14       0.0810      2.00000
     15       1.2902      2.00000
     16       1.2902      2.00000
     17       3.9145      2.00000
     18       3.9145      2.00000
     19       5.3416      2.00000
     20       5.3416      2.00000
     21      11.6117      0.00000
     22      11.6117      0.00000
     23      13.0843      0.00000
     24      13.0843      0.00000
     25      14.5180      0.00000
     26      14.5180      0.00000
     27      15.3303      0.00000
     28      15.3303      0.00000

 k-point   100 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -14.3976      2.00000
      2     -13.4074      2.00000
      3     -12.0639      2.00000
      4     -11.1603      2.00000
      5      -7.8944      2.00000
      6      -6.9893      2.00000
      7      -5.3087      2.00000
      8      -4.4639      2.00000
      9      -3.2201      2.00000
     10      -1.8046      2.00000
     11      -1.4460      2.00000
     12      -0.7961      2.00000
     13      -0.2487      2.00000
     14       0.0707      2.00000
     15       1.2850      2.00000
     16       1.5759      2.00000
     17       3.6166      2.00000
     18       4.0692      2.00000
     19       5.1052      2.00000
     20       5.6178      2.00000
     21      11.2276      0.00000
     22      12.1545      0.00000
     23      12.3802      0.00000
     24      13.7031      0.00000
     25      14.1350      0.00000
     26      14.9895      0.00000
     27      15.1405      0.00000
     28      15.4681      0.00000

 k-point   101 :       0.4167    0.3333    0.2500
  band No.  band energies     occupation 
      1     -14.1211      2.00000
      2     -13.5649      2.00000
      3     -11.9938      2.00000
      4     -11.4780      2.00000
      5      -7.7005      2.00000
      6      -7.1870      2.00000
      7      -5.3285      2.00000
      8      -4.8431      2.00000
      9      -2.8272      2.00000
     10      -2.0214      2.00000
     11      -1.2376      2.00000
     12      -0.8216      2.00000
     13       0.0415      2.00000
     14       0.2722      2.00000
     15       1.2278      2.00000
     16       1.4910      2.00000
     17       3.7631      2.00000
     18       4.0467      2.00000
     19       5.1836      2.00000
     20       5.4522      2.00000
     21      11.5184      0.00000
     22      12.0301      0.00000
     23      12.6334      0.00000
     24      13.4089      0.00000
     25      14.1886      0.00000
     26      14.7847      0.00000
     27      15.0171      0.00000
     28      15.3447      0.00000

 k-point   102 :       0.5000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -13.8273      2.00000
      2     -13.8273      2.00000
      3     -11.7755      2.00000
      4     -11.7755      2.00000
      5      -7.4467      2.00000
      6      -7.4467      2.00000
      7      -5.1525      2.00000
      8      -5.1525      2.00000
      9      -2.4161      2.00000
     10      -2.4161      2.00000
     11      -0.9824      2.00000
     12      -0.9824      2.00000
     13       0.2631      2.00000
     14       0.2631      2.00000
     15       1.3207      2.00000
     16       1.3207      2.00000
     17       3.9390      2.00000
     18       3.9390      2.00000
     19       5.2920      2.00000
     20       5.2920      2.00000
     21      11.7968      0.00000
     22      11.7968      0.00000
     23      13.0163      0.00000
     24      13.0163      0.00000
     25      14.4327      0.00000
     26      14.4327      0.00000
     27      15.1558      0.00000
     28      15.1558      0.00000

 k-point   103 :       0.3333    0.4167    0.2500
  band No.  band energies     occupation 
      1     -14.1211      2.00000
      2     -13.5649      2.00000
      3     -11.9937      2.00000
      4     -11.4780      2.00000
      5      -7.7009      2.00000
      6      -7.1879      2.00000
      7      -5.3267      2.00000
      8      -4.8420      2.00000
      9      -2.8235      2.00000
     10      -1.9975      2.00000
     11      -1.2940      2.00000
     12      -0.8525      2.00000
     13       0.0853      2.00000
     14       0.3221      2.00000
     15       1.2203      2.00000
     16       1.4674      2.00000
     17       3.7554      2.00000
     18       4.0373      2.00000
     19       5.1897      2.00000
     20       5.4605      2.00000
     21      11.5089      0.00000
     22      12.0238      0.00000
     23      12.6580      0.00000
     24      13.4534      0.00000
     25      14.1380      0.00000
     26      14.6963      0.00000
     27      15.0812      0.00000
     28      15.3239      0.00000

 k-point   104 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1     -13.8844      2.00000
      2     -13.5470      2.00000
      3     -12.0827      2.00000
      4     -11.7646      2.00000
      5      -7.5502      2.00000
      6      -7.2409      2.00000
      7      -5.5033      2.00000
      8      -5.2067      2.00000
      9      -2.4180      2.00000
     10      -1.6931      2.00000
     11      -1.5185      2.00000
     12      -0.9810      2.00000
     13       0.3980      2.00000
     14       0.5943      2.00000
     15       1.1699      2.00000
     16       1.4094      2.00000
     17       3.8460      2.00000
     18       4.0265      2.00000
     19       5.1929      2.00000
     20       5.3360      2.00000
     21      11.7425      0.00000
     22      12.0200      0.00000
     23      12.8112      0.00000
     24      13.2855      0.00000
     25      14.1962      0.00000
     26      14.6088      0.00000
     27      14.8733      0.00000
     28      15.1077      0.00000

 k-point   105 :       0.5000    0.4167    0.2500
  band No.  band energies     occupation 
      1     -13.6684      2.00000
      2     -13.6684      2.00000
      3     -11.9936      2.00000
      4     -11.9936      2.00000
      5      -7.3736      2.00000
      6      -7.3736      2.00000
      7      -5.4533      2.00000
      8      -5.4533      2.00000
      9      -2.0123      2.00000
     10      -2.0123      2.00000
     11      -1.2408      2.00000
     12      -1.2408      2.00000
     13       0.6298      2.00000
     14       0.6298      2.00000
     15       1.2518      2.00000
     16       1.2518      2.00000
     17       3.9606      2.00000
     18       3.9606      2.00000
     19       5.2308      2.00000
     20       5.2308      2.00000
     21      11.9217      0.00000
     22      11.9217      0.00000
     23      13.0469      0.00000
     24      13.0469      0.00000
     25      14.4215      0.00000
     26      14.4215      0.00000
     27      14.8831      0.00000
     28      14.8831      0.00000

 k-point   106 :       0.3333    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.8273      2.00000
      2     -13.8273      2.00000
      3     -11.7754      2.00000
      4     -11.7754      2.00000
      5      -7.4476      2.00000
      6      -7.4476      2.00000
      7      -5.1503      2.00000
      8      -5.1503      2.00000
      9      -2.4039      2.00000
     10      -2.4039      2.00000
     11      -1.0385      2.00000
     12      -1.0385      2.00000
     13       0.3398      2.00000
     14       0.3398      2.00000
     15       1.2910      2.00000
     16       1.2910      2.00000
     17       3.9233      2.00000
     18       3.9233      2.00000
     19       5.3049      2.00000
     20       5.3049      2.00000
     21      11.7848      0.00000
     22      11.7848      0.00000
     23      13.0622      0.00000
     24      13.0622      0.00000
     25      14.3550      0.00000
     26      14.3550      0.00000
     27      15.1772      0.00000
     28      15.1772      0.00000

 k-point   107 :       0.4167    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.6684      2.00000
      2     -13.6684      2.00000
      3     -11.9936      2.00000
      4     -11.9936      2.00000
      5      -7.3741      2.00000
      6      -7.3741      2.00000
      7      -5.4524      2.00000
      8      -5.4524      2.00000
      9      -1.9986      2.00000
     10      -1.9986      2.00000
     11      -1.2702      2.00000
     12      -1.2702      2.00000
     13       0.6729      2.00000
     14       0.6729      2.00000
     15       1.2263      2.00000
     16       1.2263      2.00000
     17       3.9514      2.00000
     18       3.9514      2.00000
     19       5.2383      2.00000
     20       5.2383      2.00000
     21      11.9165      0.00000
     22      11.9165      0.00000
     23      13.0671      0.00000
     24      13.0671      0.00000
     25      14.3684      0.00000
     26      14.3684      0.00000
     27      14.9174      0.00000
     28      14.9174      0.00000

 k-point   108 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5990      2.00000
      2     -13.5990      2.00000
      3     -12.0851      2.00000
      4     -12.0851      2.00000
      5      -7.3353      2.00000
      6      -7.3353      2.00000
      7      -5.5697      2.00000
      8      -5.5697      2.00000
      9      -1.6389      2.00000
     10      -1.6389      2.00000
     11      -1.5804      2.00000
     12      -1.5804      2.00000
     13       0.8888      2.00000
     14       0.8888      2.00000
     15       1.1201      2.00000
     16       1.1201      2.00000
     17       3.9704      2.00000
     18       3.9704      2.00000
     19       5.2015      2.00000
     20       5.2015      2.00000
     21      11.9651      0.00000
     22      11.9651      0.00000
     23      13.0748      0.00000
     24      13.0748      0.00000
     25      14.4737      0.00000
     26      14.4737      0.00000
     27      14.7151      0.00000
     28      14.7151      0.00000

 k-point   109 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -14.1734      2.00000
      2     -13.3516      2.00000
      3     -12.1906      2.00000
      4     -11.4258      2.00000
      5      -7.8319      2.00000
      6      -7.0720      2.00000
      7      -5.6322      2.00000
      8      -4.9015      2.00000
      9      -2.8082      2.00000
     10      -1.4630      2.00000
     11      -1.1943      2.00000
     12      -0.5653      2.00000
     13      -0.3477      2.00000
     14       0.2507      2.00000
     15       1.2151      2.00000
     16       1.5660      2.00000
     17       3.7004      2.00000
     18       4.0724      2.00000
     19       5.1131      2.00000
     20       5.4850      2.00000
     21      11.5101      0.00000
     22      12.1129      0.00000
     23      12.3682      0.00000
     24      13.7659      0.00000
     25      13.8983      0.00000
     26      14.9350      0.00000
     27      15.0365      0.00000
     28      15.5489      0.00000

 k-point   110 :       0.4167    0.3333    0.3333
  band No.  band energies     occupation 
      1     -13.9109      2.00000
      2     -13.4283      2.00000
      3     -12.1739      2.00000
      4     -11.7190      2.00000
      5      -7.6729      2.00000
      6      -7.2225      2.00000
      7      -5.7415      2.00000
      8      -5.3037      2.00000
      9      -2.3741      2.00000
     10      -1.5622      2.00000
     11      -0.9751      2.00000
     12      -0.5618      2.00000
     13      -0.0562      2.00000
     14       0.4171      2.00000
     15       1.1387      2.00000
     16       1.4670      2.00000
     17       3.8337      2.00000
     18       4.0641      2.00000
     19       5.1202      2.00000
     20       5.3197      2.00000
     21      11.7482      0.00000
     22      12.0436      0.00000
     23      12.5801      0.00000
     24      13.3825      0.00000
     25      14.0737      0.00000
     26      14.6991      0.00000
     27      15.0561      0.00000
     28      15.4264      0.00000

 k-point   111 :       0.5000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -13.6421      2.00000
      2     -13.6421      2.00000
      3     -11.9912      2.00000
      4     -11.9912      2.00000
      5      -7.4479      2.00000
      6      -7.4479      2.00000
      7      -5.6084      2.00000
      8      -5.6084      2.00000
      9      -1.9440      2.00000
     10      -1.9440      2.00000
     11      -0.7194      2.00000
     12      -0.7194      2.00000
     13       0.2866      2.00000
     14       0.2866      2.00000
     15       1.2705      2.00000
     16       1.2705      2.00000
     17       3.9814      2.00000
     18       3.9814      2.00000
     19       5.1812      2.00000
     20       5.1812      2.00000
     21      11.9209      0.00000
     22      11.9209      0.00000
     23      12.9568      0.00000
     24      12.9568      0.00000
     25      14.3657      0.00000
     26      14.3657      0.00000
     27      15.2143      0.00000
     28      15.2143      0.00000

 k-point   112 :       0.4167    0.4167    0.3333
  band No.  band energies     occupation 
      1     -13.6754      2.00000
      2     -13.3660      2.00000
      3     -12.2756      2.00000
      4     -11.9801      2.00000
      5      -7.5527      2.00000
      6      -7.2634      2.00000
      7      -5.9857      2.00000
      8      -5.7015      2.00000
      9      -1.9209      2.00000
     10      -1.2193      2.00000
     11      -1.0362      2.00000
     12      -0.5659      2.00000
     13       0.1690      2.00000
     14       0.6087      2.00000
     15       1.0259      2.00000
     16       1.3683      2.00000
     17       3.9411      2.00000
     18       4.0864      2.00000
     19       5.0504      2.00000
     20       5.1623      2.00000
     21      11.9348      0.00000
     22      12.0539      0.00000
     23      12.6775      0.00000
     24      13.1881      0.00000
     25      14.1842      0.00000
     26      14.6704      0.00000
     27      14.9942      0.00000
     28      15.3088      0.00000

 k-point   113 :       0.5000    0.4167    0.3333
  band No.  band energies     occupation 
      1     -13.4637      2.00000
      2     -13.4637      2.00000
      3     -12.1977      2.00000
      4     -12.1977      2.00000
      5      -7.3861      2.00000
      6      -7.3861      2.00000
      7      -5.9614      2.00000
      8      -5.9614      2.00000
      9      -1.4983      2.00000
     10      -1.4983      2.00000
     11      -0.7759      2.00000
     12      -0.7759      2.00000
     13       0.4899      2.00000
     14       0.4899      2.00000
     15       1.1645      2.00000
     16       1.1645      2.00000
     17       4.0493      2.00000
     18       4.0493      2.00000
     19       5.0512      2.00000
     20       5.0512      2.00000
     21      12.0277      0.00000
     22      12.0277      0.00000
     23      12.9140      0.00000
     24      12.9140      0.00000
     25      14.4659      0.00000
     26      14.4659      0.00000
     27      15.0711      0.00000
     28      15.0711      0.00000

 k-point   114 :       0.4167    0.5000    0.3333
  band No.  band energies     occupation 
      1     -13.4637      2.00000
      2     -13.4637      2.00000
      3     -12.1977      2.00000
      4     -12.1977      2.00000
      5      -7.3862      2.00000
      6      -7.3862      2.00000
      7      -5.9612      2.00000
      8      -5.9612      2.00000
      9      -1.4929      2.00000
     10      -1.4929      2.00000
     11      -0.7891      2.00000
     12      -0.7891      2.00000
     13       0.5059      2.00000
     14       0.5059      2.00000
     15       1.1568      2.00000
     16       1.1568      2.00000
     17       4.0464      2.00000
     18       4.0464      2.00000
     19       5.0537      2.00000
     20       5.0537      2.00000
     21      12.0263      0.00000
     22      12.0263      0.00000
     23      12.9183      0.00000
     24      12.9183      0.00000
     25      14.4462      0.00000
     26      14.4462      0.00000
     27      15.0979      0.00000
     28      15.0979      0.00000

 k-point   115 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1     -13.3808      2.00000
      2     -13.3808      2.00000
      3     -12.2920      2.00000
      4     -12.2920      2.00000
      5      -7.3433      2.00000
      6      -7.3433      2.00000
      7      -6.1032      2.00000
      8      -6.1032      2.00000
      9      -1.1383      2.00000
     10      -1.1383      2.00000
     11      -1.0427      2.00000
     12      -1.0427      2.00000
     13       0.6968      2.00000
     14       0.6968      2.00000
     15       1.0380      2.00000
     16       1.0380      2.00000
     17       4.0839      2.00000
     18       4.0839      2.00000
     19       4.9907      2.00000
     20       4.9907      2.00000
     21      12.0669      0.00000
     22      12.0669      0.00000
     23      12.9063      0.00000
     24      12.9063      0.00000
     25      14.5843      0.00000
     26      14.5843      0.00000
     27      14.9105      0.00000
     28      14.9105      0.00000

 k-point   116 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1     -13.4417      2.00000
      2     -13.2173      2.00000
      3     -12.4404      2.00000
      4     -12.2233      2.00000
      5      -7.4498      2.00000
      6      -7.2381      2.00000
      7      -6.3308      2.00000
      8      -6.1209      2.00000
      9      -1.4491      2.00000
     10      -0.8351      2.00000
     11      -0.8049      2.00000
     12      -0.3923      2.00000
     13       0.1469      2.00000
     14       0.7181      2.00000
     15       0.8030      2.00000
     16       1.2401      2.00000
     17       4.0684      2.00000
     18       4.1650      2.00000
     19       4.8993      2.00000
     20       4.9713      2.00000
     21      12.1161      0.00000
     22      12.1193      0.00000
     23      12.6352      0.00000
     24      12.9901      0.00000
     25      14.3413      0.00000
     26      14.7766      0.00000
     27      15.0486      0.00000
     28      15.3960      0.00000

 k-point   117 :       0.5000    0.4167    0.4167
  band No.  band energies     occupation 
      1     -13.2441      2.00000
      2     -13.2441      2.00000
      3     -12.4231      2.00000
      4     -12.4231      2.00000
      5      -7.2984      2.00000
      6      -7.2984      2.00000
      7      -6.3795      2.00000
      8      -6.3795      2.00000
      9      -1.0430      2.00000
     10      -1.0430      2.00000
     11      -0.5216      2.00000
     12      -0.5216      2.00000
     13       0.4479      2.00000
     14       0.4479      2.00000
     15       1.0061      2.00000
     16       1.0061      2.00000
     17       4.1748      2.00000
     18       4.1748      2.00000
     19       4.8502      2.00000
     20       4.8502      2.00000
     21      12.1670      0.00000
     22      12.1670      0.00000
     23      12.7650      0.00000
     24      12.7650      0.00000
     25      14.6312      0.00000
     26      14.6312      0.00000
     27      15.1913      0.00000
     28      15.1914      0.00000

 k-point   118 :       0.5000    0.5000    0.4167
  band No.  band energies     occupation 
      1     -13.1203      2.00000
      2     -13.1203      2.00000
      3     -12.5503      2.00000
      4     -12.5503      2.00000
      5      -7.2159      2.00000
      6      -7.2159      2.00000
      7      -6.5744      2.00000
      8      -6.5744      2.00000
      9      -0.7558      2.00000
     10      -0.7558      2.00000
     11      -0.5861      2.00000
     12      -0.5861      2.00000
     13       0.5507      2.00000
     14       0.5507      2.00000
     15       0.8605      2.00000
     16       0.8605      2.00000
     17       4.2564      2.00000
     18       4.2564      2.00000
     19       4.7388      2.00000
     20       4.7388      2.00000
     21      12.2438      0.00000
     22      12.2438      0.00000
     23      12.6869      0.00000
     24      12.6869      0.00000
     25      14.8148      0.00000
     26      14.8148      0.00000
     27      15.0901      0.00000
     28      15.0901      0.00000

 k-point   119 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8356      2.00000
      2     -12.8356      2.00000
      3     -12.8356      2.00000
      4     -12.8356      2.00000
      5      -6.9535      2.00000
      6      -6.9535      2.00000
      7      -6.9535      2.00000
      8      -6.9535      2.00000
      9      -0.5042      2.00000
     10      -0.5042      2.00000
     11      -0.5042      2.00000
     12      -0.5042      2.00000
     13       0.6298      2.00000
     14       0.6298      2.00000
     15       0.6298      2.00000
     16       0.6298      2.00000
     17       4.4822      2.00000
     18       4.4822      2.00000
     19       4.4822      2.00000
     20       4.4822      2.00000
     21      12.4586      0.00000
     22      12.4586      0.00000
     23      12.4586      0.00000
     24      12.4586      0.00000
     25      15.0775      0.00000
     26      15.0775      0.00000
     27      15.0776      0.00000
     28      15.0778      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.725  12.922   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.922  17.168   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.933   0.003   0.003   7.708  -0.006  -0.006
  0.003   0.004   0.003  -3.933   0.003  -0.006   7.708  -0.006
  0.003   0.004   0.003   0.003  -3.933  -0.006  -0.006   7.708
 -0.008  -0.011   7.708  -0.006  -0.006 -17.217   0.013   0.013
 -0.008  -0.011  -0.006   7.708  -0.006   0.013 -17.217   0.013
 -0.008  -0.011  -0.006  -0.006   7.708   0.013   0.013 -17.217
 total augmentation occupancy for first ion, spin component:           1
  7.219  -3.187  -0.049  -0.049  -0.049   0.003   0.003   0.003
 -3.187   1.502  -0.018  -0.018  -0.018  -0.005  -0.005  -0.005
 -0.049  -0.018   1.520   0.085   0.085   0.132  -0.005  -0.005
 -0.049  -0.018   0.085   1.520   0.085  -0.005   0.132  -0.005
 -0.049  -0.018   0.085   0.085   1.520  -0.005  -0.005   0.132
  0.003  -0.005   0.132  -0.005  -0.005   0.013  -0.002  -0.002
  0.003  -0.005  -0.005   0.132  -0.005  -0.002   0.013  -0.002
  0.003  -0.005  -0.005  -0.005   0.132  -0.002  -0.002   0.013


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


    CHARGE:  cpu time    0.0624: real time    0.0626
    FORLOC:  cpu time    0.0025: real time    0.0025
    FORNL :  cpu time    0.0974: real time    0.0977
    STRESS:  cpu time    0.4044: real time    0.4058
    FORCOR:  cpu time    0.0155: real time    0.0156
    FORHAR:  cpu time    0.0048: real time    0.0049
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         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)   -1.56280

 E6    (eV) :    -1.1684
 E8    (eV) :    -0.3944
 % E8        : 25.24
    FORVDW:  cpu time    0.1615: real time    0.1635

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   109.06329   109.06329   109.06329
  Ewald    -512.24417  -512.24417  -512.24417    -0.00000    -0.00000    -0.00000
  Hartree   122.53674   122.53674   122.53674    -0.00000    -0.00000    -0.00000
  E(xc)    -160.16718  -160.16718  -160.16718     0.00000     0.00000     0.00000
  Local    -174.51702  -174.51702  -174.51702     0.00000     0.00000     0.00000
  n-local   -80.14544   -79.71719   -79.19378     0.11979     0.06888     0.06570
  augment     3.52832     3.52832     3.52832     0.00000     0.00000     0.00000
  Kinetic   695.50084   692.87763   685.78368    -1.14556    -0.71794    -0.73549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.59736    -1.59736    -1.59736    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.69547    -1.69547    -1.69547     0.00000     0.00000     0.00000
  in kB     -41.58956   -41.58956   -41.58956     0.00000     0.00000     0.00000
  external pressure =      -41.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       65.32
      direct lattice vectors                 reciprocal lattice vectors
     4.027221203  0.000000000  0.000000000     0.248310175  0.000000000  0.000000000
     0.000000000  4.027221203  0.000000000     0.000000000  0.248310175  0.000000000
     0.000000000  0.000000000  4.027221203     0.000000000  0.000000000  0.248310175

  length of vectors
     4.027221203  4.027221203  4.027221203     0.248310175  0.248310175  0.248310175


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+02 0.179E+02 0.179E+02   -.206E+02 -.206E+02 -.206E+02   0.279E+01 0.279E+01 0.279E+01   0.911E-05 0.911E-05 0.911E-05
   -.179E+02 -.179E+02 0.179E+02   0.206E+02 0.206E+02 -.206E+02   -.279E+01 -.279E+01 0.279E+01   -.911E-05 -.911E-05 0.911E-05
   -.179E+02 0.179E+02 -.179E+02   0.206E+02 -.206E+02 0.206E+02   -.279E+01 0.279E+01 -.279E+01   -.911E-05 0.911E-05 -.911E-05
   0.179E+02 -.179E+02 -.179E+02   -.206E+02 0.206E+02 0.206E+02   0.279E+01 -.279E+01 -.279E+01   0.911E-05 -.911E-05 -.911E-05
   0.205E+02 0.205E+02 0.205E+02   -.239E+02 -.239E+02 -.239E+02   0.344E+01 0.344E+01 0.344E+01   -.460E-05 -.460E-05 -.460E-05
   -.205E+02 -.205E+02 0.205E+02   0.239E+02 0.239E+02 -.239E+02   -.344E+01 -.344E+01 0.344E+01   0.460E-05 0.460E-05 -.460E-05
   -.205E+02 0.205E+02 -.205E+02   0.239E+02 -.239E+02 0.239E+02   -.344E+01 0.344E+01 -.344E+01   0.460E-05 -.460E-05 0.460E-05
   0.205E+02 -.205E+02 -.205E+02   -.239E+02 0.239E+02 0.239E+02   0.344E+01 -.344E+01 -.344E+01   -.460E-05 0.460E-05 0.460E-05
   0.175E+02 0.175E+02 0.175E+02   -.226E+02 -.226E+02 -.226E+02   0.518E+01 0.518E+01 0.518E+01   -.314E-05 -.314E-05 -.314E-05
   -.175E+02 -.175E+02 0.175E+02   0.226E+02 0.226E+02 -.226E+02   -.518E+01 -.518E+01 0.518E+01   0.314E-05 0.314E-05 -.314E-05
   -.175E+02 0.175E+02 -.175E+02   0.226E+02 -.226E+02 0.226E+02   -.518E+01 0.518E+01 -.518E+01   0.314E-05 -.314E-05 0.314E-05
   0.175E+02 -.175E+02 -.175E+02   -.226E+02 0.226E+02 0.226E+02   0.518E+01 -.518E+01 -.518E+01   -.314E-05 0.314E-05 0.314E-05
 -----------------------------------------------------------------------------------------------
   0.219E-05 0.218E-05 0.217E-05   0.355E-14 0.213E-13 -.213E-13   0.000E+00 0.888E-15 -.888E-15   0.695E-12 0.658E-12 0.715E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30120      0.30120      0.30120         0.074230      0.074230      0.074230
      1.71241      3.72603      2.31481        -0.074230     -0.074230      0.074230
      3.72603      2.31481      1.71241        -0.074230      0.074230     -0.074230
      2.31481      1.71241      3.72603         0.074230     -0.074230     -0.074230
      3.69594      3.69594      3.69594         0.080017      0.080017      0.080017
      2.34489      0.33128      1.68233        -0.080017     -0.080017      0.080017
      0.33128      1.68233      2.34489        -0.080017      0.080017     -0.080017
      1.68233      2.34489      0.33128         0.080017     -0.080017     -0.080017
      2.46397      2.46397      2.46397         0.048194      0.048194      0.048194
      3.57686      1.56325      0.45036        -0.048194     -0.048194      0.048194
      1.56325      0.45036      3.57686        -0.048194      0.048194     -0.048194
      0.45036      3.57686      1.56325         0.048194     -0.048194     -0.048194
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.62963989 eV

  energy  without entropy=      -82.62963989  energy(sigma->0) =      -82.62963989
  enthalpy is  TOTEN    =       -82.62959913 eV   P V=        0.00004077



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


    POTLOK:  cpu time    0.0155: real time    0.0155


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


     LOOP+:  cpu time   19.9239: real time   19.9990
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    56151. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      10183. kBytes
   fftplans  :       1345. kBytes
   grid      :       2409. kBytes
   one-center:          6. kBytes
   wavefun   :      12208. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       21.449
                            User time (sec):       20.942
                          System time (sec):        0.507
                         Elapsed time (sec):       21.579
  
                   Maximum memory used (kb):      117244.
                   Average memory used (kb):           0.
  
                          Minor page faults:        31972
                          Major page faults:            0
                 Voluntary context switches:         3676
