 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:05:23
 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 cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.013  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.987  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.049  0.649-   1 1.13
   4  0.500  0.951  0.149-   2 1.13
   5  0.000  0.009  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.991  0.715-   1 1.46   1 1.46   2 1.49
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3795399666
 B/A-ratio  =     1.6892172086
 C/A-ratio  =    12.6074789334
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -30.0000000000,   0.0000000000)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:   27    3   16
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   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   179.999999     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    252 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.037037  0.000000  0.000000      2.000000
  0.074074  0.000000  0.000000      2.000000
  0.111111  0.000000  0.000000      2.000000
  0.148148  0.000000  0.000000      2.000000
  0.185185  0.000000  0.000000      2.000000
  0.222222  0.000000  0.000000      2.000000
  0.259259  0.000000  0.000000      2.000000
  0.296296  0.000000  0.000000      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.370370  0.000000  0.000000      2.000000
  0.407407  0.000000  0.000000      2.000000
  0.444444  0.000000  0.000000      2.000000
  0.481481  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.037037  0.333333  0.000000      4.000000
  0.074074  0.333333  0.000000      4.000000
  0.111111  0.333333  0.000000      4.000000
  0.148148  0.333333  0.000000      4.000000
  0.185185  0.333333  0.000000      4.000000
  0.222222  0.333333  0.000000      4.000000
  0.259259  0.333333  0.000000      4.000000
  0.296296  0.333333  0.000000      4.000000
  0.333333  0.333333  0.000000      4.000000
  0.370370  0.333333  0.000000      4.000000
  0.407407  0.333333  0.000000      4.000000
  0.444444  0.333333  0.000000      4.000000
  0.481481  0.333333  0.000000      4.000000
  0.000000  0.000000  0.062500      2.000000
  0.037037  0.000000  0.062500      4.000000
  0.074074  0.000000  0.062500      4.000000
  0.111111  0.000000  0.062500      4.000000
  0.148148  0.000000  0.062500      4.000000
  0.185185  0.000000  0.062500      4.000000
  0.222222  0.000000  0.062500      4.000000
  0.259259  0.000000  0.062500      4.000000
  0.296296  0.000000  0.062500      4.000000
  0.333333  0.000000  0.062500      4.000000
  0.370370  0.000000  0.062500      4.000000
  0.407407  0.000000  0.062500      4.000000
  0.444444  0.000000  0.062500      4.000000
  0.481481  0.000000  0.062500      4.000000
  0.000000  0.333333  0.062500      4.000000
  0.037037  0.333333  0.062500      8.000000
  0.074074  0.333333  0.062500      8.000000
  0.111111  0.333333  0.062500      8.000000
  0.148148  0.333333  0.062500      8.000000
  0.185185  0.333333  0.062500      8.000000
  0.222222  0.333333  0.062500      8.000000
  0.259259  0.333333  0.062500      8.000000
  0.296296  0.333333  0.062500      8.000000
  0.333333  0.333333  0.062500      8.000000
  0.370370  0.333333  0.062500      8.000000
  0.407407  0.333333  0.062500      8.000000
  0.444444  0.333333  0.062500      8.000000
  0.481481  0.333333  0.062500      8.000000
  0.000000  0.000000  0.125000      2.000000
  0.037037  0.000000  0.125000      4.000000
  0.074074  0.000000  0.125000      4.000000
  0.111111  0.000000  0.125000      4.000000
  0.148148  0.000000  0.125000      4.000000
  0.185185  0.000000  0.125000      4.000000
  0.222222  0.000000  0.125000      4.000000
  0.259259  0.000000  0.125000      4.000000
  0.296296  0.000000  0.125000      4.000000
  0.333333  0.000000  0.125000      4.000000
  0.370370  0.000000  0.125000      4.000000
  0.407407  0.000000  0.125000      4.000000
  0.444444  0.000000  0.125000      4.000000
  0.481481  0.000000  0.125000      4.000000
  0.000000  0.333333  0.125000      4.000000
  0.037037  0.333333  0.125000      8.000000
  0.074074  0.333333  0.125000      8.000000
  0.111111  0.333333  0.125000      8.000000
  0.148148  0.333333  0.125000      8.000000
  0.185185  0.333333  0.125000      8.000000
  0.222222  0.333333  0.125000      8.000000
  0.259259  0.333333  0.125000      8.000000
  0.296296  0.333333  0.125000      8.000000
  0.333333  0.333333  0.125000      8.000000
  0.370370  0.333333  0.125000      8.000000
  0.407407  0.333333  0.125000      8.000000
  0.444444  0.333333  0.125000      8.000000
  0.481481  0.333333  0.125000      8.000000
  0.000000  0.000000  0.187500      2.000000
  0.037037  0.000000  0.187500      4.000000
  0.074074  0.000000  0.187500      4.000000
  0.111111  0.000000  0.187500      4.000000
  0.148148  0.000000  0.187500      4.000000
  0.185185  0.000000  0.187500      4.000000
  0.222222  0.000000  0.187500      4.000000
  0.259259  0.000000  0.187500      4.000000
  0.296296  0.000000  0.187500      4.000000
  0.333333  0.000000  0.187500      4.000000
  0.370370  0.000000  0.187500      4.000000
  0.407407  0.000000  0.187500      4.000000
  0.444444  0.000000  0.187500      4.000000
  0.481481  0.000000  0.187500      4.000000
  0.000000  0.333333  0.187500      4.000000
  0.037037  0.333333  0.187500      8.000000
  0.074074  0.333333  0.187500      8.000000
  0.111111  0.333333  0.187500      8.000000
  0.148148  0.333333  0.187500      8.000000
  0.185185  0.333333  0.187500      8.000000
  0.222222  0.333333  0.187500      8.000000
  0.259259  0.333333  0.187500      8.000000
  0.296296  0.333333  0.187500      8.000000
  0.333333  0.333333  0.187500      8.000000
  0.370370  0.333333  0.187500      8.000000
  0.407407  0.333333  0.187500      8.000000
  0.444444  0.333333  0.187500      8.000000
  0.481481  0.333333  0.187500      8.000000
  0.000000  0.000000  0.250000      2.000000
  0.037037  0.000000  0.250000      4.000000
  0.074074  0.000000  0.250000      4.000000
  0.111111  0.000000  0.250000      4.000000
  0.148148  0.000000  0.250000      4.000000
  0.185185  0.000000  0.250000      4.000000
  0.222222  0.000000  0.250000      4.000000
  0.259259  0.000000  0.250000      4.000000
  0.296296  0.000000  0.250000      4.000000
  0.333333  0.000000  0.250000      4.000000
  0.370370  0.000000  0.250000      4.000000
  0.407407  0.000000  0.250000      4.000000
  0.444444  0.000000  0.250000      4.000000
  0.481481  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      4.000000
  0.037037  0.333333  0.250000      8.000000
  0.074074  0.333333  0.250000      8.000000
  0.111111  0.333333  0.250000      8.000000
  0.148148  0.333333  0.250000      8.000000
  0.185185  0.333333  0.250000      8.000000
  0.222222  0.333333  0.250000      8.000000
  0.259259  0.333333  0.250000      8.000000
  0.296296  0.333333  0.250000      8.000000
  0.333333  0.333333  0.250000      8.000000
  0.370370  0.333333  0.250000      8.000000
  0.407407  0.333333  0.250000      8.000000
  0.444444  0.333333  0.250000      8.000000
  0.481481  0.333333  0.250000      8.000000
  0.000000  0.000000  0.312500      2.000000
  0.037037  0.000000  0.312500      4.000000
  0.074074  0.000000  0.312500      4.000000
  0.111111  0.000000  0.312500      4.000000
  0.148148  0.000000  0.312500      4.000000
  0.185185  0.000000  0.312500      4.000000
  0.222222  0.000000  0.312500      4.000000
  0.259259  0.000000  0.312500      4.000000
  0.296296  0.000000  0.312500      4.000000
  0.333333  0.000000  0.312500      4.000000
  0.370370  0.000000  0.312500      4.000000
  0.407407  0.000000  0.312500      4.000000
  0.444444  0.000000  0.312500      4.000000
  0.481481  0.000000  0.312500      4.000000
  0.000000  0.333333  0.312500      4.000000
  0.037037  0.333333  0.312500      8.000000
  0.074074  0.333333  0.312500      8.000000
  0.111111  0.333333  0.312500      8.000000
  0.148148  0.333333  0.312500      8.000000
  0.185185  0.333333  0.312500      8.000000
  0.222222  0.333333  0.312500      8.000000
  0.259259  0.333333  0.312500      8.000000
  0.296296  0.333333  0.312500      8.000000
  0.333333  0.333333  0.312500      8.000000
  0.370370  0.333333  0.312500      8.000000
  0.407407  0.333333  0.312500      8.000000
  0.444444  0.333333  0.312500      8.000000
  0.481481  0.333333  0.312500      8.000000
  0.000000  0.000000  0.375000      2.000000
  0.037037  0.000000  0.375000      4.000000
  0.074074  0.000000  0.375000      4.000000
  0.111111  0.000000  0.375000      4.000000
  0.148148  0.000000  0.375000      4.000000
  0.185185  0.000000  0.375000      4.000000
  0.222222  0.000000  0.375000      4.000000
  0.259259  0.000000  0.375000      4.000000
  0.296296  0.000000  0.375000      4.000000
  0.333333  0.000000  0.375000      4.000000
  0.370370  0.000000  0.375000      4.000000
  0.407407  0.000000  0.375000      4.000000
  0.444444  0.000000  0.375000      4.000000
  0.481481  0.000000  0.375000      4.000000
  0.000000  0.333333  0.375000      4.000000
  0.037037  0.333333  0.375000      8.000000
  0.074074  0.333333  0.375000      8.000000
  0.111111  0.333333  0.375000      8.000000
  0.148148  0.333333  0.375000      8.000000
  0.185185  0.333333  0.375000      8.000000
  0.222222  0.333333  0.375000      8.000000
  0.259259  0.333333  0.375000      8.000000
  0.296296  0.333333  0.375000      8.000000
  0.333333  0.333333  0.375000      8.000000
  0.370370  0.333333  0.375000      8.000000
  0.407407  0.333333  0.375000      8.000000
  0.444444  0.333333  0.375000      8.000000
  0.481481  0.333333  0.375000      8.000000
  0.000000  0.000000  0.437500      2.000000
  0.037037  0.000000  0.437500      4.000000
  0.074074  0.000000  0.437500      4.000000
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  0.000000  0.333333  0.437500      4.000000
  0.037037  0.333333  0.437500      8.000000
  0.074074  0.333333  0.437500      8.000000
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  0.444444  0.333333  0.437500      8.000000
  0.481481  0.333333  0.437500      8.000000
  0.000000  0.000000  0.500000      1.000000
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  0.074074  0.000000  0.500000      2.000000
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  0.222222  0.000000  0.500000      2.000000
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 Following cartesian coordinates:
            Coordinates               Weight
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--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =    252   k-points in BZ     NKDIM =    252   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 268800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11726
   dimension x,y,z NGX =    24 NGY =  280 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  560 NGZF=   80
   support grid    NGXF=    48 NGYF=  560 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.52, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.03, 33.09 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.   5.49 69.19  9.27*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=  -0.129E-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 =      20.0000    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 =  0.18E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.82       322.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.673732  1.273169  6.175888  0.453915
  Thomas-Fermi vector in A             =   1.750240
 
 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            4
 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 :      286.94
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.001
   0.01556479  0.00000000  0.00000000       0.002
   0.03112958  0.00000000  0.00000000       0.002
   0.04669437  0.00000000  0.00000000       0.002
   0.06225916  0.00000000  0.00000000       0.002
   0.07782394  0.00000000  0.00000000       0.002
   0.09338873  0.00000000  0.00000000       0.002
   0.10895352  0.00000000  0.00000000       0.002
   0.12451831  0.00000000  0.00000000       0.002
   0.14008310  0.00000000  0.00000000       0.002
   0.15564789  0.00000000  0.00000000       0.002
   0.17121268  0.00000000  0.00000000       0.002
   0.18677747  0.00000000  0.00000000       0.002
   0.20234225  0.00000000  0.00000000       0.002
   0.00000000  0.01111111  0.00000000       0.002
   0.01556479  0.01111111  0.00000000       0.003
   0.03112958  0.01111111  0.00000000       0.003
   0.04669437  0.01111111  0.00000000       0.003
   0.06225916  0.01111111  0.00000000       0.003
   0.07782394  0.01111111  0.00000000       0.003
   0.09338873  0.01111111  0.00000000       0.003
   0.10895352  0.01111111  0.00000000       0.003
   0.12451831  0.01111111  0.00000000       0.003
   0.14008310  0.01111111  0.00000000       0.003
   0.15564789  0.01111111  0.00000000       0.003
   0.17121268  0.01111111  0.00000000       0.003
   0.18677747  0.01111111  0.00000000       0.003
   0.20234225  0.01111111  0.00000000       0.003
   0.00000000  0.00000000  0.01554897       0.002
   0.01556479  0.00000000  0.01554897       0.003
   0.03112958  0.00000000  0.01554897       0.003
   0.04669437  0.00000000  0.01554897       0.003
   0.06225916  0.00000000  0.01554897       0.003
   0.07782394  0.00000000  0.01554897       0.003
   0.09338873  0.00000000  0.01554897       0.003
   0.10895352  0.00000000  0.01554897       0.003
   0.12451831  0.00000000  0.01554897       0.003
   0.14008310  0.00000000  0.01554897       0.003
   0.15564789  0.00000000  0.01554897       0.003
   0.17121268  0.00000000  0.01554897       0.003
   0.18677747  0.00000000  0.01554897       0.003
   0.20234225  0.00000000  0.01554897       0.003
   0.00000000  0.01111111  0.01554897       0.003
   0.01556479  0.01111111  0.01554897       0.006
   0.03112958  0.01111111  0.01554897       0.006
   0.04669437  0.01111111  0.01554897       0.006
   0.06225916  0.01111111  0.01554897       0.006
   0.07782394  0.01111111  0.01554897       0.006
   0.09338873  0.01111111  0.01554897       0.006
   0.10895352  0.01111111  0.01554897       0.006
   0.12451831  0.01111111  0.01554897       0.006
   0.14008310  0.01111111  0.01554897       0.006
   0.15564789  0.01111111  0.01554897       0.006
   0.17121268  0.01111111  0.01554897       0.006
   0.18677747  0.01111111  0.01554897       0.006
   0.20234225  0.01111111  0.01554897       0.006
   0.00000000  0.00000000  0.03109793       0.002
   0.01556479  0.00000000  0.03109793       0.003
   0.03112958  0.00000000  0.03109793       0.003
   0.04669437  0.00000000  0.03109793       0.003
   0.06225916  0.00000000  0.03109793       0.003
   0.07782394  0.00000000  0.03109793       0.003
   0.09338873  0.00000000  0.03109793       0.003
   0.10895352  0.00000000  0.03109793       0.003
   0.12451831  0.00000000  0.03109793       0.003
   0.14008310  0.00000000  0.03109793       0.003
   0.15564789  0.00000000  0.03109793       0.003
   0.17121268  0.00000000  0.03109793       0.003
   0.18677747  0.00000000  0.03109793       0.003
   0.20234225  0.00000000  0.03109793       0.003
   0.00000000  0.01111111  0.03109793       0.003
   0.01556479  0.01111111  0.03109793       0.006
   0.03112958  0.01111111  0.03109793       0.006
   0.04669437  0.01111111  0.03109793       0.006
   0.06225916  0.01111111  0.03109793       0.006
   0.07782394  0.01111111  0.03109793       0.006
   0.09338873  0.01111111  0.03109793       0.006
   0.10895352  0.01111111  0.03109793       0.006
   0.12451831  0.01111111  0.03109793       0.006
   0.14008310  0.01111111  0.03109793       0.006
   0.15564789  0.01111111  0.03109793       0.006
   0.17121268  0.01111111  0.03109793       0.006
   0.18677747  0.01111111  0.03109793       0.006
   0.20234225  0.01111111  0.03109793       0.006
   0.00000000  0.00000000  0.04664690       0.002
   0.01556479  0.00000000  0.04664690       0.003
   0.03112958  0.00000000  0.04664690       0.003
   0.04669437  0.00000000  0.04664690       0.003
   0.06225916  0.00000000  0.04664690       0.003
   0.07782394  0.00000000  0.04664690       0.003
   0.09338873  0.00000000  0.04664690       0.003
   0.10895352  0.00000000  0.04664690       0.003
   0.12451831  0.00000000  0.04664690       0.003
   0.14008310  0.00000000  0.04664690       0.003
   0.15564789  0.00000000  0.04664690       0.003
   0.17121268  0.00000000  0.04664690       0.003
   0.18677747  0.00000000  0.04664690       0.003
   0.20234225  0.00000000  0.04664690       0.003
   0.00000000  0.01111111  0.04664690       0.003
   0.01556479  0.01111111  0.04664690       0.006
   0.03112958  0.01111111  0.04664690       0.006
   0.04669437  0.01111111  0.04664690       0.006
   0.06225916  0.01111111  0.04664690       0.006
   0.07782394  0.01111111  0.04664690       0.006
   0.09338873  0.01111111  0.04664690       0.006
   0.10895352  0.01111111  0.04664690       0.006
   0.12451831  0.01111111  0.04664690       0.006
   0.14008310  0.01111111  0.04664690       0.006
   0.15564789  0.01111111  0.04664690       0.006
   0.17121268  0.01111111  0.04664690       0.006
   0.18677747  0.01111111  0.04664690       0.006
   0.20234225  0.01111111  0.04664690       0.006
   0.00000000  0.00000000  0.06219586       0.002
   0.01556479  0.00000000  0.06219586       0.003
   0.03112958  0.00000000  0.06219586       0.003
   0.04669437  0.00000000  0.06219586       0.003
   0.06225916  0.00000000  0.06219586       0.003
   0.07782394  0.00000000  0.06219586       0.003
   0.09338873  0.00000000  0.06219586       0.003
   0.10895352  0.00000000  0.06219586       0.003
   0.12451831  0.00000000  0.06219586       0.003
   0.14008310  0.00000000  0.06219586       0.003
   0.15564789  0.00000000  0.06219586       0.003
   0.17121268  0.00000000  0.06219586       0.003
   0.18677747  0.00000000  0.06219586       0.003
   0.20234225  0.00000000  0.06219586       0.003
   0.00000000  0.01111111  0.06219586       0.003
   0.01556479  0.01111111  0.06219586       0.006
   0.03112958  0.01111111  0.06219586       0.006
   0.04669437  0.01111111  0.06219586       0.006
   0.06225916  0.01111111  0.06219586       0.006
   0.07782394  0.01111111  0.06219586       0.006
   0.09338873  0.01111111  0.06219586       0.006
   0.10895352  0.01111111  0.06219586       0.006
   0.12451831  0.01111111  0.06219586       0.006
   0.14008310  0.01111111  0.06219586       0.006
   0.15564789  0.01111111  0.06219586       0.006
   0.17121268  0.01111111  0.06219586       0.006
   0.18677747  0.01111111  0.06219586       0.006
   0.20234225  0.01111111  0.06219586       0.006
   0.00000000  0.00000000  0.07774483       0.002
   0.01556479  0.00000000  0.07774483       0.003
   0.03112958  0.00000000  0.07774483       0.003
   0.04669437  0.00000000  0.07774483       0.003
   0.06225916  0.00000000  0.07774483       0.003
   0.07782394  0.00000000  0.07774483       0.003
   0.09338873  0.00000000  0.07774483       0.003
   0.10895352  0.00000000  0.07774483       0.003
   0.12451831  0.00000000  0.07774483       0.003
   0.14008310  0.00000000  0.07774483       0.003
   0.15564789  0.00000000  0.07774483       0.003
   0.17121268  0.00000000  0.07774483       0.003
   0.18677747  0.00000000  0.07774483       0.003
   0.20234225  0.00000000  0.07774483       0.003
   0.00000000  0.01111111  0.07774483       0.003
   0.01556479  0.01111111  0.07774483       0.006
   0.03112958  0.01111111  0.07774483       0.006
   0.04669437  0.01111111  0.07774483       0.006
   0.06225916  0.01111111  0.07774483       0.006
   0.07782394  0.01111111  0.07774483       0.006
   0.09338873  0.01111111  0.07774483       0.006
   0.10895352  0.01111111  0.07774483       0.006
   0.12451831  0.01111111  0.07774483       0.006
   0.14008310  0.01111111  0.07774483       0.006
   0.15564789  0.01111111  0.07774483       0.006
   0.17121268  0.01111111  0.07774483       0.006
   0.18677747  0.01111111  0.07774483       0.006
   0.20234225  0.01111111  0.07774483       0.006
   0.00000000  0.00000000  0.09329380       0.002
   0.01556479  0.00000000  0.09329380       0.003
   0.03112958  0.00000000  0.09329380       0.003
   0.04669437  0.00000000  0.09329380       0.003
   0.06225916  0.00000000  0.09329380       0.003
   0.07782394  0.00000000  0.09329380       0.003
   0.09338873  0.00000000  0.09329380       0.003
   0.10895352  0.00000000  0.09329380       0.003
   0.12451831  0.00000000  0.09329380       0.003
   0.14008310  0.00000000  0.09329380       0.003
   0.15564789  0.00000000  0.09329380       0.003
   0.17121268  0.00000000  0.09329380       0.003
   0.18677747  0.00000000  0.09329380       0.003
   0.20234225  0.00000000  0.09329380       0.003
   0.00000000  0.01111111  0.09329380       0.003
   0.01556479  0.01111111  0.09329380       0.006
   0.03112958  0.01111111  0.09329380       0.006
   0.04669437  0.01111111  0.09329380       0.006
   0.06225916  0.01111111  0.09329380       0.006
   0.07782394  0.01111111  0.09329380       0.006
   0.09338873  0.01111111  0.09329380       0.006
   0.10895352  0.01111111  0.09329380       0.006
   0.12451831  0.01111111  0.09329380       0.006
   0.14008310  0.01111111  0.09329380       0.006
   0.15564789  0.01111111  0.09329380       0.006
   0.17121268  0.01111111  0.09329380       0.006
   0.18677747  0.01111111  0.09329380       0.006
   0.20234225  0.01111111  0.09329380       0.006
   0.00000000  0.00000000  0.10884276       0.002
   0.01556479  0.00000000  0.10884276       0.003
   0.03112958  0.00000000  0.10884276       0.003
   0.04669437  0.00000000  0.10884276       0.003
   0.06225916  0.00000000  0.10884276       0.003
   0.07782394  0.00000000  0.10884276       0.003
   0.09338873  0.00000000  0.10884276       0.003
   0.10895352  0.00000000  0.10884276       0.003
   0.12451831  0.00000000  0.10884276       0.003
   0.14008310  0.00000000  0.10884276       0.003
   0.15564789  0.00000000  0.10884276       0.003
   0.17121268  0.00000000  0.10884276       0.003
   0.18677747  0.00000000  0.10884276       0.003
   0.20234225  0.00000000  0.10884276       0.003
   0.00000000  0.01111111  0.10884276       0.003
   0.01556479  0.01111111  0.10884276       0.006
   0.03112958  0.01111111  0.10884276       0.006
   0.04669437  0.01111111  0.10884276       0.006
   0.06225916  0.01111111  0.10884276       0.006
   0.07782394  0.01111111  0.10884276       0.006
   0.09338873  0.01111111  0.10884276       0.006
   0.10895352  0.01111111  0.10884276       0.006
   0.12451831  0.01111111  0.10884276       0.006
   0.14008310  0.01111111  0.10884276       0.006
   0.15564789  0.01111111  0.10884276       0.006
   0.17121268  0.01111111  0.10884276       0.006
   0.18677747  0.01111111  0.10884276       0.006
   0.20234225  0.01111111  0.10884276       0.006
   0.00000000  0.00000000  0.12439173       0.001
   0.01556479  0.00000000  0.12439173       0.002
   0.03112958  0.00000000  0.12439173       0.002
   0.04669437  0.00000000  0.12439173       0.002
   0.06225916  0.00000000  0.12439173       0.002
   0.07782394  0.00000000  0.12439173       0.002
   0.09338873  0.00000000  0.12439173       0.002
   0.10895352  0.00000000  0.12439173       0.002
   0.12451831  0.00000000  0.12439173       0.002
   0.14008310  0.00000000  0.12439173       0.002
   0.15564789  0.00000000  0.12439173       0.002
   0.17121268  0.00000000  0.12439173       0.002
   0.18677747  0.00000000  0.12439173       0.002
   0.20234225  0.00000000  0.12439173       0.002
   0.00000000  0.01111111  0.12439173       0.002
   0.01556479  0.01111111  0.12439173       0.003
   0.03112958  0.01111111  0.12439173       0.003
   0.04669437  0.01111111  0.12439173       0.003
   0.06225916  0.01111111  0.12439173       0.003
   0.07782394  0.01111111  0.12439173       0.003
   0.09338873  0.01111111  0.12439173       0.003
   0.10895352  0.01111111  0.12439173       0.003
   0.12451831  0.01111111  0.12439173       0.003
   0.14008310  0.01111111  0.12439173       0.003
   0.15564789  0.01111111  0.12439173       0.003
   0.17121268  0.01111111  0.12439173       0.003
   0.18677747  0.01111111  0.12439173       0.003
   0.20234225  0.01111111  0.12439173       0.003
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.001
   0.03703704  0.00000000  0.00000000       0.002
   0.07407407  0.00000000  0.00000000       0.002
   0.11111111  0.00000000  0.00000000       0.002
   0.14814815  0.00000000  0.00000000       0.002
   0.18518519  0.00000000  0.00000000       0.002
   0.22222222  0.00000000  0.00000000       0.002
   0.25925926  0.00000000  0.00000000       0.002
   0.29629630  0.00000000  0.00000000       0.002
   0.33333333  0.00000000  0.00000000       0.002
   0.37037037  0.00000000  0.00000000       0.002
   0.40740741  0.00000000  0.00000000       0.002
   0.44444444  0.00000000  0.00000000       0.002
   0.48148148  0.00000000  0.00000000       0.002
   0.00000000  0.33333333  0.00000000       0.002
   0.03703704  0.33333333  0.00000000       0.003
   0.07407407  0.33333333  0.00000000       0.003
   0.11111111  0.33333333  0.00000000       0.003
   0.14814815  0.33333333  0.00000000       0.003
   0.18518519  0.33333333  0.00000000       0.003
   0.22222222  0.33333333  0.00000000       0.003
   0.25925926  0.33333333  0.00000000       0.003
   0.29629630  0.33333333  0.00000000       0.003
   0.33333333  0.33333333  0.00000000       0.003
   0.37037037  0.33333333  0.00000000       0.003
   0.40740741  0.33333333  0.00000000       0.003
   0.44444444  0.33333333  0.00000000       0.003
   0.48148148  0.33333333  0.00000000       0.003
   0.00000000  0.00000000  0.06250000       0.002
   0.03703704  0.00000000  0.06250000       0.003
   0.07407407  0.00000000  0.06250000       0.003
   0.11111111  0.00000000  0.06250000       0.003
   0.14814815  0.00000000  0.06250000       0.003
   0.18518519  0.00000000  0.06250000       0.003
   0.22222222  0.00000000  0.06250000       0.003
   0.25925926  0.00000000  0.06250000       0.003
   0.29629630  0.00000000  0.06250000       0.003
   0.33333333  0.00000000  0.06250000       0.003
   0.37037037  0.00000000  0.06250000       0.003
   0.40740741  0.00000000  0.06250000       0.003
   0.44444444  0.00000000  0.06250000       0.003
   0.48148148  0.00000000  0.06250000       0.003
   0.00000000  0.33333333  0.06250000       0.003
   0.03703704  0.33333333  0.06250000       0.006
   0.07407407  0.33333333  0.06250000       0.006
   0.11111111  0.33333333  0.06250000       0.006
   0.14814815  0.33333333  0.06250000       0.006
   0.18518519  0.33333333  0.06250000       0.006
   0.22222222  0.33333333  0.06250000       0.006
   0.25925926  0.33333333  0.06250000       0.006
   0.29629630  0.33333333  0.06250000       0.006
   0.33333333  0.33333333  0.06250000       0.006
   0.37037037  0.33333333  0.06250000       0.006
   0.40740741  0.33333333  0.06250000       0.006
   0.44444444  0.33333333  0.06250000       0.006
   0.48148148  0.33333333  0.06250000       0.006
   0.00000000  0.00000000  0.12500000       0.002
   0.03703704  0.00000000  0.12500000       0.003
   0.07407407  0.00000000  0.12500000       0.003
   0.11111111  0.00000000  0.12500000       0.003
   0.14814815  0.00000000  0.12500000       0.003
   0.18518519  0.00000000  0.12500000       0.003
   0.22222222  0.00000000  0.12500000       0.003
   0.25925926  0.00000000  0.12500000       0.003
   0.29629630  0.00000000  0.12500000       0.003
   0.33333333  0.00000000  0.12500000       0.003
   0.37037037  0.00000000  0.12500000       0.003
   0.40740741  0.00000000  0.12500000       0.003
   0.44444444  0.00000000  0.12500000       0.003
   0.48148148  0.00000000  0.12500000       0.003
   0.00000000  0.33333333  0.12500000       0.003
   0.03703704  0.33333333  0.12500000       0.006
   0.07407407  0.33333333  0.12500000       0.006
   0.11111111  0.33333333  0.12500000       0.006
   0.14814815  0.33333333  0.12500000       0.006
   0.18518519  0.33333333  0.12500000       0.006
   0.22222222  0.33333333  0.12500000       0.006
   0.25925926  0.33333333  0.12500000       0.006
   0.29629630  0.33333333  0.12500000       0.006
   0.33333333  0.33333333  0.12500000       0.006
   0.37037037  0.33333333  0.12500000       0.006
   0.40740741  0.33333333  0.12500000       0.006
   0.44444444  0.33333333  0.12500000       0.006
   0.48148148  0.33333333  0.12500000       0.006
   0.00000000  0.00000000  0.18750000       0.002
   0.03703704  0.00000000  0.18750000       0.003
   0.07407407  0.00000000  0.18750000       0.003
   0.11111111  0.00000000  0.18750000       0.003
   0.14814815  0.00000000  0.18750000       0.003
   0.18518519  0.00000000  0.18750000       0.003
   0.22222222  0.00000000  0.18750000       0.003
   0.25925926  0.00000000  0.18750000       0.003
   0.29629630  0.00000000  0.18750000       0.003
   0.33333333  0.00000000  0.18750000       0.003
   0.37037037  0.00000000  0.18750000       0.003
   0.40740741  0.00000000  0.18750000       0.003
   0.44444444  0.00000000  0.18750000       0.003
   0.48148148  0.00000000  0.18750000       0.003
   0.00000000  0.33333333  0.18750000       0.003
   0.03703704  0.33333333  0.18750000       0.006
   0.07407407  0.33333333  0.18750000       0.006
   0.11111111  0.33333333  0.18750000       0.006
   0.14814815  0.33333333  0.18750000       0.006
   0.18518519  0.33333333  0.18750000       0.006
   0.22222222  0.33333333  0.18750000       0.006
   0.25925926  0.33333333  0.18750000       0.006
   0.29629630  0.33333333  0.18750000       0.006
   0.33333333  0.33333333  0.18750000       0.006
   0.37037037  0.33333333  0.18750000       0.006
   0.40740741  0.33333333  0.18750000       0.006
   0.44444444  0.33333333  0.18750000       0.006
   0.48148148  0.33333333  0.18750000       0.006
   0.00000000  0.00000000  0.25000000       0.002
   0.03703704  0.00000000  0.25000000       0.003
   0.07407407  0.00000000  0.25000000       0.003
   0.11111111  0.00000000  0.25000000       0.003
   0.14814815  0.00000000  0.25000000       0.003
   0.18518519  0.00000000  0.25000000       0.003
   0.22222222  0.00000000  0.25000000       0.003
   0.25925926  0.00000000  0.25000000       0.003
   0.29629630  0.00000000  0.25000000       0.003
   0.33333333  0.00000000  0.25000000       0.003
   0.37037037  0.00000000  0.25000000       0.003
   0.40740741  0.00000000  0.25000000       0.003
   0.44444444  0.00000000  0.25000000       0.003
   0.48148148  0.00000000  0.25000000       0.003
   0.00000000  0.33333333  0.25000000       0.003
   0.03703704  0.33333333  0.25000000       0.006
   0.07407407  0.33333333  0.25000000       0.006
   0.11111111  0.33333333  0.25000000       0.006
   0.14814815  0.33333333  0.25000000       0.006
   0.18518519  0.33333333  0.25000000       0.006
   0.22222222  0.33333333  0.25000000       0.006
   0.25925926  0.33333333  0.25000000       0.006
   0.29629630  0.33333333  0.25000000       0.006
   0.33333333  0.33333333  0.25000000       0.006
   0.37037037  0.33333333  0.25000000       0.006
   0.40740741  0.33333333  0.25000000       0.006
   0.44444444  0.33333333  0.25000000       0.006
   0.48148148  0.33333333  0.25000000       0.006
   0.00000000  0.00000000  0.31250000       0.002
   0.03703704  0.00000000  0.31250000       0.003
   0.07407407  0.00000000  0.31250000       0.003
   0.11111111  0.00000000  0.31250000       0.003
   0.14814815  0.00000000  0.31250000       0.003
   0.18518519  0.00000000  0.31250000       0.003
   0.22222222  0.00000000  0.31250000       0.003
   0.25925926  0.00000000  0.31250000       0.003
   0.29629630  0.00000000  0.31250000       0.003
   0.33333333  0.00000000  0.31250000       0.003
   0.37037037  0.00000000  0.31250000       0.003
   0.40740741  0.00000000  0.31250000       0.003
   0.44444444  0.00000000  0.31250000       0.003
   0.48148148  0.00000000  0.31250000       0.003
   0.00000000  0.33333333  0.31250000       0.003
   0.03703704  0.33333333  0.31250000       0.006
   0.07407407  0.33333333  0.31250000       0.006
   0.11111111  0.33333333  0.31250000       0.006
   0.14814815  0.33333333  0.31250000       0.006
   0.18518519  0.33333333  0.31250000       0.006
   0.22222222  0.33333333  0.31250000       0.006
   0.25925926  0.33333333  0.31250000       0.006
   0.29629630  0.33333333  0.31250000       0.006
   0.33333333  0.33333333  0.31250000       0.006
   0.37037037  0.33333333  0.31250000       0.006
   0.40740741  0.33333333  0.31250000       0.006
   0.44444444  0.33333333  0.31250000       0.006
   0.48148148  0.33333333  0.31250000       0.006
   0.00000000  0.00000000  0.37500000       0.002
   0.03703704  0.00000000  0.37500000       0.003
   0.07407407  0.00000000  0.37500000       0.003
   0.11111111  0.00000000  0.37500000       0.003
   0.14814815  0.00000000  0.37500000       0.003
   0.18518519  0.00000000  0.37500000       0.003
   0.22222222  0.00000000  0.37500000       0.003
   0.25925926  0.00000000  0.37500000       0.003
   0.29629630  0.00000000  0.37500000       0.003
   0.33333333  0.00000000  0.37500000       0.003
   0.37037037  0.00000000  0.37500000       0.003
   0.40740741  0.00000000  0.37500000       0.003
   0.44444444  0.00000000  0.37500000       0.003
   0.48148148  0.00000000  0.37500000       0.003
   0.00000000  0.33333333  0.37500000       0.003
   0.03703704  0.33333333  0.37500000       0.006
   0.07407407  0.33333333  0.37500000       0.006
   0.11111111  0.33333333  0.37500000       0.006
   0.14814815  0.33333333  0.37500000       0.006
   0.18518519  0.33333333  0.37500000       0.006
   0.22222222  0.33333333  0.37500000       0.006
   0.25925926  0.33333333  0.37500000       0.006
   0.29629630  0.33333333  0.37500000       0.006
   0.33333333  0.33333333  0.37500000       0.006
   0.37037037  0.33333333  0.37500000       0.006
   0.40740741  0.33333333  0.37500000       0.006
   0.44444444  0.33333333  0.37500000       0.006
   0.48148148  0.33333333  0.37500000       0.006
   0.00000000  0.00000000  0.43750000       0.002
   0.03703704  0.00000000  0.43750000       0.003
   0.07407407  0.00000000  0.43750000       0.003
   0.11111111  0.00000000  0.43750000       0.003
   0.14814815  0.00000000  0.43750000       0.003
   0.18518519  0.00000000  0.43750000       0.003
   0.22222222  0.00000000  0.43750000       0.003
   0.25925926  0.00000000  0.43750000       0.003
   0.29629630  0.00000000  0.43750000       0.003
   0.33333333  0.00000000  0.43750000       0.003
   0.37037037  0.00000000  0.43750000       0.003
   0.40740741  0.00000000  0.43750000       0.003
   0.44444444  0.00000000  0.43750000       0.003
   0.48148148  0.00000000  0.43750000       0.003
   0.00000000  0.33333333  0.43750000       0.003
   0.03703704  0.33333333  0.43750000       0.006
   0.07407407  0.33333333  0.43750000       0.006
   0.11111111  0.33333333  0.43750000       0.006
   0.14814815  0.33333333  0.43750000       0.006
   0.18518519  0.33333333  0.43750000       0.006
   0.22222222  0.33333333  0.43750000       0.006
   0.25925926  0.33333333  0.43750000       0.006
   0.29629630  0.33333333  0.43750000       0.006
   0.33333333  0.33333333  0.43750000       0.006
   0.37037037  0.33333333  0.43750000       0.006
   0.40740741  0.33333333  0.43750000       0.006
   0.44444444  0.33333333  0.43750000       0.006
   0.48148148  0.33333333  0.43750000       0.006
   0.00000000  0.00000000  0.50000000       0.001
   0.03703704  0.00000000  0.50000000       0.002
   0.07407407  0.00000000  0.50000000       0.002
   0.11111111  0.00000000  0.50000000       0.002
   0.14814815  0.00000000  0.50000000       0.002
   0.18518519  0.00000000  0.50000000       0.002
   0.22222222  0.00000000  0.50000000       0.002
   0.25925926  0.00000000  0.50000000       0.002
   0.29629630  0.00000000  0.50000000       0.002
   0.33333333  0.00000000  0.50000000       0.002
   0.37037037  0.00000000  0.50000000       0.002
   0.40740741  0.00000000  0.50000000       0.002
   0.44444444  0.00000000  0.50000000       0.002
   0.48148148  0.00000000  0.50000000       0.002
   0.00000000  0.33333333  0.50000000       0.002
   0.03703704  0.33333333  0.50000000       0.003
   0.07407407  0.33333333  0.50000000       0.003
   0.11111111  0.33333333  0.50000000       0.003
   0.14814815  0.33333333  0.50000000       0.003
   0.18518519  0.33333333  0.50000000       0.003
   0.22222222  0.33333333  0.50000000       0.003
   0.25925926  0.33333333  0.50000000       0.003
   0.29629630  0.33333333  0.50000000       0.003
   0.33333333  0.33333333  0.50000000       0.003
   0.37037037  0.33333333  0.50000000       0.003
   0.40740741  0.33333333  0.50000000       0.003
   0.44444444  0.33333333  0.50000000       0.003
   0.48148148  0.33333333  0.50000000       0.003
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.01281426  0.58353001
   0.50000000  0.98718574  0.08353001
   0.00000000  0.04930434  0.64862001
   0.50000000  0.95069566  0.14862001
   0.00000000  0.00948422  0.21475001
   0.50000000  0.99051578  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 29.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 28.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 29.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14815
 k-point  2 :   0.0370 0.0000 0.0000  plane waves:   14829
 k-point  3 :   0.0741 0.0000 0.0000  plane waves:   14829
 k-point  4 :   0.1111 0.0000 0.0000  plane waves:   14831
 k-point  5 :   0.1481 0.0000 0.0000  plane waves:   14807
 k-point  6 :   0.1852 0.0000 0.0000  plane waves:   14783
 k-point  7 :   0.2222 0.0000 0.0000  plane waves:   14743
 k-point  8 :   0.2593 0.0000 0.0000  plane waves:   14737
 k-point  9 :   0.2963 0.0000 0.0000  plane waves:   14735
 k-point 10 :   0.3333 0.0000 0.0000  plane waves:   14715
 k-point 11 :   0.3704 0.0000 0.0000  plane waves:   14681
 k-point 12 :   0.4074 0.0000 0.0000  plane waves:   14707
 k-point 13 :   0.4444 0.0000 0.0000  plane waves:   14671
 k-point 14 :   0.4815 0.0000 0.0000  plane waves:   14693
 k-point 15 :   0.0000 0.3333 0.0000  plane waves:   14822
 k-point 16 :   0.0370 0.3333 0.0000  plane waves:   14812
 k-point 17 :   0.0741 0.3333 0.0000  plane waves:   14841
 k-point 18 :   0.1111 0.3333 0.0000  plane waves:   14833
 k-point 19 :   0.1481 0.3333 0.0000  plane waves:   14817
 k-point 20 :   0.1852 0.3333 0.0000  plane waves:   14770
 k-point 21 :   0.2222 0.3333 0.0000  plane waves:   14749
 k-point 22 :   0.2593 0.3333 0.0000  plane waves:   14750
 k-point 23 :   0.2963 0.3333 0.0000  plane waves:   14738
 k-point 24 :   0.3333 0.3333 0.0000  plane waves:   14703
 k-point 25 :   0.3704 0.3333 0.0000  plane waves:   14666
 k-point 26 :   0.4074 0.3333 0.0000  plane waves:   14694
 k-point 27 :   0.4444 0.3333 0.0000  plane waves:   14701
 k-point 28 :   0.4815 0.3333 0.0000  plane waves:   14660
 k-point 29 :   0.0000 0.0000 0.0625  plane waves:   14823
 k-point 30 :   0.0370 0.0000 0.0625  plane waves:   14816
 k-point 31 :   0.0741 0.0000 0.0625  plane waves:   14835
 k-point 32 :   0.1111 0.0000 0.0625  plane waves:   14815
 k-point 33 :   0.1481 0.0000 0.0625  plane waves:   14797
 k-point 34 :   0.1852 0.0000 0.0625  plane waves:   14771
 k-point 35 :   0.2222 0.0000 0.0625  plane waves:   14759
 k-point 36 :   0.2593 0.0000 0.0625  plane waves:   14747
 k-point 37 :   0.2963 0.0000 0.0625  plane waves:   14736
 k-point 38 :   0.3333 0.0000 0.0625  plane waves:   14714
 k-point 39 :   0.3704 0.0000 0.0625  plane waves:   14706
 k-point 40 :   0.4074 0.0000 0.0625  plane waves:   14699
 k-point 41 :   0.4444 0.0000 0.0625  plane waves:   14681
 k-point 42 :   0.4815 0.0000 0.0625  plane waves:   14665
 k-point 43 :   0.0000 0.3333 0.0625  plane waves:   14820
 k-point 44 :   0.0370 0.3333 0.0625  plane waves:   14818
 k-point 45 :   0.0741 0.3333 0.0625  plane waves:   14825
 k-point 46 :   0.1111 0.3333 0.0625  plane waves:   14814
 k-point 47 :   0.1481 0.3333 0.0625  plane waves:   14796
 k-point 48 :   0.1852 0.3333 0.0625  plane waves:   14773
 k-point 49 :   0.2222 0.3333 0.0625  plane waves:   14756
 k-point 50 :   0.2593 0.3333 0.0625  plane waves:   14744
 k-point 51 :   0.2963 0.3333 0.0625  plane waves:   14736
 k-point 52 :   0.3333 0.3333 0.0625  plane waves:   14718
 k-point 53 :   0.3704 0.3333 0.0625  plane waves:   14692
 k-point 54 :   0.4074 0.3333 0.0625  plane waves:   14690
 k-point 55 :   0.4444 0.3333 0.0625  plane waves:   14687
 k-point 56 :   0.4815 0.3333 0.0625  plane waves:   14668
 k-point 57 :   0.0000 0.0000 0.1250  plane waves:   14777
 k-point 58 :   0.0370 0.0000 0.1250  plane waves:   14799
 k-point 59 :   0.0741 0.0000 0.1250  plane waves:   14799
 k-point 60 :   0.1111 0.0000 0.1250  plane waves:   14803
 k-point 61 :   0.1481 0.0000 0.1250  plane waves:   14800
 k-point 62 :   0.1852 0.0000 0.1250  plane waves:   14783
 k-point 63 :   0.2222 0.0000 0.1250  plane waves:   14764
 k-point 64 :   0.2593 0.0000 0.1250  plane waves:   14745
 k-point 65 :   0.2963 0.0000 0.1250  plane waves:   14741
 k-point 66 :   0.3333 0.0000 0.1250  plane waves:   14711
 k-point 67 :   0.3704 0.0000 0.1250  plane waves:   14711
 k-point 68 :   0.4074 0.0000 0.1250  plane waves:   14690
 k-point 69 :   0.4444 0.0000 0.1250  plane waves:   14688
 k-point 70 :   0.4815 0.0000 0.1250  plane waves:   14668
 k-point 71 :   0.0000 0.3333 0.1250  plane waves:   14787
 k-point 72 :   0.0370 0.3333 0.1250  plane waves:   14796
 k-point 73 :   0.0741 0.3333 0.1250  plane waves:   14805
 k-point 74 :   0.1111 0.3333 0.1250  plane waves:   14797
 k-point 75 :   0.1481 0.3333 0.1250  plane waves:   14797
 k-point 76 :   0.1852 0.3333 0.1250  plane waves:   14784
 k-point 77 :   0.2222 0.3333 0.1250  plane waves:   14764
 k-point 78 :   0.2593 0.3333 0.1250  plane waves:   14741
 k-point 79 :   0.2963 0.3333 0.1250  plane waves:   14726
 k-point 80 :   0.3333 0.3333 0.1250  plane waves:   14714
 k-point 81 :   0.3704 0.3333 0.1250  plane waves:   14704
 k-point 82 :   0.4074 0.3333 0.1250  plane waves:   14701
 k-point 83 :   0.4444 0.3333 0.1250  plane waves:   14695
 k-point 84 :   0.4815 0.3333 0.1250  plane waves:   14669
 k-point 85 :   0.0000 0.0000 0.1875  plane waves:   14765
 k-point 86 :   0.0370 0.0000 0.1875  plane waves:   14782
 k-point 87 :   0.0741 0.0000 0.1875  plane waves:   14793
 k-point 88 :   0.1111 0.0000 0.1875  plane waves:   14789
 k-point 89 :   0.1481 0.0000 0.1875  plane waves:   14799
 k-point 90 :   0.1852 0.0000 0.1875  plane waves:   14778
 k-point 91 :   0.2222 0.0000 0.1875  plane waves:   14766
 k-point 92 :   0.2593 0.0000 0.1875  plane waves:   14733
 k-point 93 :   0.2963 0.0000 0.1875  plane waves:   14728
 k-point 94 :   0.3333 0.0000 0.1875  plane waves:   14719
 k-point 95 :   0.3704 0.0000 0.1875  plane waves:   14711
 k-point 96 :   0.4074 0.0000 0.1875  plane waves:   14678
 k-point 97 :   0.4444 0.0000 0.1875  plane waves:   14660
 k-point 98 :   0.4815 0.0000 0.1875  plane waves:   14645
 k-point 99 :   0.0000 0.3333 0.1875  plane waves:   14801
 k-point ** :   0.0370 0.3333 0.1875  plane waves:   14795
 k-point ** :   0.0741 0.3333 0.1875  plane waves:   14786
 k-point ** :   0.1111 0.3333 0.1875  plane waves:   14796
 k-point ** :   0.1481 0.3333 0.1875  plane waves:   14782
 k-point ** :   0.1852 0.3333 0.1875  plane waves:   14777
 k-point ** :   0.2222 0.3333 0.1875  plane waves:   14757
 k-point ** :   0.2593 0.3333 0.1875  plane waves:   14736
 k-point ** :   0.2963 0.3333 0.1875  plane waves:   14724
 k-point ** :   0.3333 0.3333 0.1875  plane waves:   14732
 k-point ** :   0.3704 0.3333 0.1875  plane waves:   14717
 k-point ** :   0.4074 0.3333 0.1875  plane waves:   14698
 k-point ** :   0.4444 0.3333 0.1875  plane waves:   14673
 k-point ** :   0.4815 0.3333 0.1875  plane waves:   14652
 k-point ** :   0.0000 0.0000 0.2500  plane waves:   14807
 k-point ** :   0.0370 0.0000 0.2500  plane waves:   14781
 k-point ** :   0.0741 0.0000 0.2500  plane waves:   14784
 k-point ** :   0.1111 0.0000 0.2500  plane waves:   14784
 k-point ** :   0.1481 0.0000 0.2500  plane waves:   14786
 k-point ** :   0.1852 0.0000 0.2500  plane waves:   14770
 k-point ** :   0.2222 0.0000 0.2500  plane waves:   14771
 k-point ** :   0.2593 0.0000 0.2500  plane waves:   14759
 k-point ** :   0.2963 0.0000 0.2500  plane waves:   14748
 k-point ** :   0.3333 0.0000 0.2500  plane waves:   14716
 k-point ** :   0.3704 0.0000 0.2500  plane waves:   14697
 k-point ** :   0.4074 0.0000 0.2500  plane waves:   14670
 k-point ** :   0.4444 0.0000 0.2500  plane waves:   14634
 k-point ** :   0.4815 0.0000 0.2500  plane waves:   14606
 k-point ** :   0.0000 0.3333 0.2500  plane waves:   14802
 k-point ** :   0.0370 0.3333 0.2500  plane waves:   14794
 k-point ** :   0.0741 0.3333 0.2500  plane waves:   14785
 k-point ** :   0.1111 0.3333 0.2500  plane waves:   14780
 k-point ** :   0.1481 0.3333 0.2500  plane waves:   14768
 k-point ** :   0.1852 0.3333 0.2500  plane waves:   14770
 k-point ** :   0.2222 0.3333 0.2500  plane waves:   14769
 k-point ** :   0.2593 0.3333 0.2500  plane waves:   14754
 k-point ** :   0.2963 0.3333 0.2500  plane waves:   14744
 k-point ** :   0.3333 0.3333 0.2500  plane waves:   14719
 k-point ** :   0.3704 0.3333 0.2500  plane waves:   14716
 k-point ** :   0.4074 0.3333 0.2500  plane waves:   14667
 k-point ** :   0.4444 0.3333 0.2500  plane waves:   14640
 k-point ** :   0.4815 0.3333 0.2500  plane waves:   14616
 k-point ** :   0.0000 0.0000 0.3125  plane waves:   14808
 k-point ** :   0.0370 0.0000 0.3125  plane waves:   14780
 k-point ** :   0.0741 0.0000 0.3125  plane waves:   14783
 k-point ** :   0.1111 0.0000 0.3125  plane waves:   14788
 k-point ** :   0.1481 0.0000 0.3125  plane waves:   14760
 k-point ** :   0.1852 0.0000 0.3125  plane waves:   14784
 k-point ** :   0.2222 0.0000 0.3125  plane waves:   14779
 k-point ** :   0.2593 0.0000 0.3125  plane waves:   14768
 k-point ** :   0.2963 0.0000 0.3125  plane waves:   14751
 k-point ** :   0.3333 0.0000 0.3125  plane waves:   14738
 k-point ** :   0.3704 0.0000 0.3125  plane waves:   14691
 k-point ** :   0.4074 0.0000 0.3125  plane waves:   14671
 k-point ** :   0.4444 0.0000 0.3125  plane waves:   14641
 k-point ** :   0.4815 0.0000 0.3125  plane waves:   14608
 k-point ** :   0.0000 0.3333 0.3125  plane waves:   14797
 k-point ** :   0.0370 0.3333 0.3125  plane waves:   14788
 k-point ** :   0.0741 0.3333 0.3125  plane waves:   14771
 k-point ** :   0.1111 0.3333 0.3125  plane waves:   14775
 k-point ** :   0.1481 0.3333 0.3125  plane waves:   14780
 k-point ** :   0.1852 0.3333 0.3125  plane waves:   14778
 k-point ** :   0.2222 0.3333 0.3125  plane waves:   14774
 k-point ** :   0.2593 0.3333 0.3125  plane waves:   14755
 k-point ** :   0.2963 0.3333 0.3125  plane waves:   14759
 k-point ** :   0.3333 0.3333 0.3125  plane waves:   14725
 k-point ** :   0.3704 0.3333 0.3125  plane waves:   14709
 k-point ** :   0.4074 0.3333 0.3125  plane waves:   14675
 k-point ** :   0.4444 0.3333 0.3125  plane waves:   14635
 k-point ** :   0.4815 0.3333 0.3125  plane waves:   14604
 k-point ** :   0.0000 0.0000 0.3750  plane waves:   14802
 k-point ** :   0.0370 0.0000 0.3750  plane waves:   14810
 k-point ** :   0.0741 0.0000 0.3750  plane waves:   14781
 k-point ** :   0.1111 0.0000 0.3750  plane waves:   14777
 k-point ** :   0.1481 0.0000 0.3750  plane waves:   14777
 k-point ** :   0.1852 0.0000 0.3750  plane waves:   14797
 k-point ** :   0.2222 0.0000 0.3750  plane waves:   14793
 k-point ** :   0.2593 0.0000 0.3750  plane waves:   14762
 k-point ** :   0.2963 0.0000 0.3750  plane waves:   14749
 k-point ** :   0.3333 0.0000 0.3750  plane waves:   14727
 k-point ** :   0.3704 0.0000 0.3750  plane waves:   14693
 k-point ** :   0.4074 0.0000 0.3750  plane waves:   14672
 k-point ** :   0.4444 0.0000 0.3750  plane waves:   14643
 k-point ** :   0.4815 0.0000 0.3750  plane waves:   14607
 k-point ** :   0.0000 0.3333 0.3750  plane waves:   14800
 k-point ** :   0.0370 0.3333 0.3750  plane waves:   14806
 k-point ** :   0.0741 0.3333 0.3750  plane waves:   14804
 k-point ** :   0.1111 0.3333 0.3750  plane waves:   14787
 k-point ** :   0.1481 0.3333 0.3750  plane waves:   14769
 k-point ** :   0.1852 0.3333 0.3750  plane waves:   14780
 k-point ** :   0.2222 0.3333 0.3750  plane waves:   14783
 k-point ** :   0.2593 0.3333 0.3750  plane waves:   14779
 k-point ** :   0.2963 0.3333 0.3750  plane waves:   14752
 k-point ** :   0.3333 0.3333 0.3750  plane waves:   14721
 k-point ** :   0.3704 0.3333 0.3750  plane waves:   14693
 k-point ** :   0.4074 0.3333 0.3750  plane waves:   14670
 k-point ** :   0.4444 0.3333 0.3750  plane waves:   14643
 k-point ** :   0.4815 0.3333 0.3750  plane waves:   14615
 k-point ** :   0.0000 0.0000 0.4375  plane waves:   14826
 k-point ** :   0.0370 0.0000 0.4375  plane waves:   14822
 k-point ** :   0.0741 0.0000 0.4375  plane waves:   14820
 k-point ** :   0.1111 0.0000 0.4375  plane waves:   14766
 k-point ** :   0.1481 0.0000 0.4375  plane waves:   14795
 k-point ** :   0.1852 0.0000 0.4375  plane waves:   14795
 k-point ** :   0.2222 0.0000 0.4375  plane waves:   14775
 k-point ** :   0.2593 0.0000 0.4375  plane waves:   14772
 k-point ** :   0.2963 0.0000 0.4375  plane waves:   14732
 k-point ** :   0.3333 0.0000 0.4375  plane waves:   14726
 k-point ** :   0.3704 0.0000 0.4375  plane waves:   14712
 k-point ** :   0.4074 0.0000 0.4375  plane waves:   14689
 k-point ** :   0.4444 0.0000 0.4375  plane waves:   14629
 k-point ** :   0.4815 0.0000 0.4375  plane waves:   14597
 k-point ** :   0.0000 0.3333 0.4375  plane waves:   14825
 k-point ** :   0.0370 0.3333 0.4375  plane waves:   14818
 k-point ** :   0.0741 0.3333 0.4375  plane waves:   14801
 k-point ** :   0.1111 0.3333 0.4375  plane waves:   14792
 k-point ** :   0.1481 0.3333 0.4375  plane waves:   14786
 k-point ** :   0.1852 0.3333 0.4375  plane waves:   14779
 k-point ** :   0.2222 0.3333 0.4375  plane waves:   14782
 k-point ** :   0.2593 0.3333 0.4375  plane waves:   14765
 k-point ** :   0.2963 0.3333 0.4375  plane waves:   14733
 k-point ** :   0.3333 0.3333 0.4375  plane waves:   14733
 k-point ** :   0.3704 0.3333 0.4375  plane waves:   14706
 k-point ** :   0.4074 0.3333 0.4375  plane waves:   14664
 k-point ** :   0.4444 0.3333 0.4375  plane waves:   14649
 k-point ** :   0.4815 0.3333 0.4375  plane waves:   14622
 k-point ** :   0.0000 0.0000 0.5000  plane waves:   14818
 k-point ** :   0.0370 0.0000 0.5000  plane waves:   14846
 k-point ** :   0.0741 0.0000 0.5000  plane waves:   14814
 k-point ** :   0.1111 0.0000 0.5000  plane waves:   14802
 k-point ** :   0.1481 0.0000 0.5000  plane waves:   14822
 k-point ** :   0.1852 0.0000 0.5000  plane waves:   14770
 k-point ** :   0.2222 0.0000 0.5000  plane waves:   14758
 k-point ** :   0.2593 0.0000 0.5000  plane waves:   14764
 k-point ** :   0.2963 0.0000 0.5000  plane waves:   14738
 k-point ** :   0.3333 0.0000 0.5000  plane waves:   14730
 k-point ** :   0.3704 0.0000 0.5000  plane waves:   14698
 k-point ** :   0.4074 0.0000 0.5000  plane waves:   14686
 k-point ** :   0.4444 0.0000 0.5000  plane waves:   14654
 k-point ** :   0.4815 0.0000 0.5000  plane waves:   14608
 k-point ** :   0.0000 0.3333 0.5000  plane waves:   14824
 k-point ** :   0.0370 0.3333 0.5000  plane waves:   14816
 k-point ** :   0.0741 0.3333 0.5000  plane waves:   14798
 k-point ** :   0.1111 0.3333 0.5000  plane waves:   14804
 k-point ** :   0.1481 0.3333 0.5000  plane waves:   14786
 k-point ** :   0.1852 0.3333 0.5000  plane waves:   14770
 k-point ** :   0.2222 0.3333 0.5000  plane waves:   14770
 k-point ** :   0.2593 0.3333 0.5000  plane waves:   14760
 k-point ** :   0.2963 0.3333 0.5000  plane waves:   14734
 k-point ** :   0.3333 0.3333 0.5000  plane waves:   14732
 k-point ** :   0.3704 0.3333 0.5000  plane waves:   14728
 k-point ** :   0.4074 0.3333 0.5000  plane waves:   14678
 k-point ** :   0.4444 0.3333 0.5000  plane waves:   14648
 k-point ** :   0.4815 0.3333 0.5000  plane waves:   14614

 maximum and minimum number of plane-waves per node :      1892     1806

 maximum number of plane-waves:     14846
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   69   IZMAX=    9
   IXMIN=   -5   IYMIN=  -69   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   190827. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      91530. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :      53512. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =139   NGZ = 19
  (NGX  = 48   NGY  =560   NGZ  = 80)
  gives a total of  29051 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      20.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          806 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.269
 Maximum number of real-space cells 7x 1x 4
 Maximum number of reciprocal cells 1x11x 2

    FEWALD:  cpu time    0.0017: real time    0.0017


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


    POTLOK:  cpu time    0.0799: real time    0.0868
    SETDIJ:  cpu time    0.0010: real time    0.0012
     EDDAV:  cpu time    4.1822: real time    4.1955
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    4.2653: real time    4.2860

 eigenvalue-minimisations  :  7208
 total energy-change (2. order) : 0.2105490E+03  (-0.8556756E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00017317
  eigenvalues    EBANDS =       -71.26669196
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       210.54896095 eV

  energy without entropy =      210.54913411  energy(sigma->0) =      210.54904753


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




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


     EDDAV:  cpu time    6.3969: real time    6.4138
       DOS:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    6.3989: real time    6.4159

 eigenvalue-minimisations  : 12570
 total energy-change (2. order) :-0.2172358E+03  (-0.1940855E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00002323
  eigenvalues    EBANDS =      -288.50261324
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.68681040 eV

  energy without entropy =       -6.68678716  energy(sigma->0) =       -6.68679878


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




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


     EDDAV:  cpu time    4.5759: real time    4.5885
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    4.5767: real time    4.5893

 eigenvalue-minimisations  :  8196
 total energy-change (2. order) :-0.3521580E+02  (-0.3503354E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -323.71843839
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.90261232 eV

  energy without entropy =      -41.90261232  energy(sigma->0) =      -41.90261232


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




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


     EDDAV:  cpu time    5.3562: real time    5.3705
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    5.3569: real time    5.3712

 eigenvalue-minimisations  : 10080
 total energy-change (2. order) :-0.1074181E+01  (-0.1070576E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.79261940
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97679333 eV

  energy without entropy =      -42.97679333  energy(sigma->0) =      -42.97679333


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




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


     EDDAV:  cpu time    5.3177: real time    5.3324
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2913: real time    0.2924
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    5.6138: real time    5.6299

 eigenvalue-minimisations  :  9910
 total energy-change (2. order) :-0.1980848E-01  (-0.1977516E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7701868 magnetization 

 Broyden mixing:
  rms(total) = 0.10400E+01    rms(broyden)= 0.10400E+01
  rms(prec ) = 0.10661E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.81242788
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99660181 eV

  energy without entropy =      -42.99660181  energy(sigma->0) =      -42.99660181


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




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


    POTLOK:  cpu time    0.0634: real time    0.0638
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time   12.7200: real time   12.7522
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2888: real time    0.2895
    MIXING:  cpu time    0.0039: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   13.0790: real time   13.1124

 eigenvalue-minimisations  : 10372
 total energy-change (2. order) : 0.1642486E+01  (-0.3182509E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7052065 magnetization 

 Broyden mixing:
  rms(total) = 0.55245E+00    rms(broyden)= 0.55245E+00
  rms(prec ) = 0.56328E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6401
  1.6401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8002.74846382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52949084
  PAW double counting   =       988.78156780     -992.70123854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -298.29619802
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35411537 eV

  energy without entropy =      -41.35411537  energy(sigma->0) =      -41.35411537


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




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


    POTLOK:  cpu time    0.0628: real time    0.0634
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    5.2769: real time    5.3346
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2916: real time    0.2924
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    5.6374: real time    5.6964

 eigenvalue-minimisations  :  9912
 total energy-change (2. order) : 0.3936014E+00  (-0.7247706E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6904074 magnetization 

 Broyden mixing:
  rms(total) = 0.21215E+00    rms(broyden)= 0.21215E+00
  rms(prec ) = 0.21533E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7632
  1.1718  2.3546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8022.26251923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49040788
  PAW double counting   =      1436.48375615    -1440.66791274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.08497236
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96051393 eV

  energy without entropy =      -40.96051393  energy(sigma->0) =      -40.96051393


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




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


    POTLOK:  cpu time    0.0622: real time    0.0626
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    5.3348: real time    5.3492
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2921: real time    0.2928
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    5.6963: real time    5.7118

 eigenvalue-minimisations  : 10080
 total energy-change (2. order) : 0.3318197E-01  (-0.9943520E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6893072 magnetization 

 Broyden mixing:
  rms(total) = 0.56377E-01    rms(broyden)= 0.56377E-01
  rms(prec ) = 0.58567E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7516
  1.1072  2.3536  1.7939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8031.27638507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86078667
  PAW double counting   =      1709.62701961    -1713.90171091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.31776863
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92733196 eV

  energy without entropy =      -40.92733196  energy(sigma->0) =      -40.92733196


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




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


    POTLOK:  cpu time    0.0634: real time    0.0638
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    5.3861: real time    5.4006
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2888: real time    0.2896
    MIXING:  cpu time    0.0033: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    5.7439: real time    5.7597

 eigenvalue-minimisations  : 10174
 total energy-change (2. order) : 0.4505523E-02  (-0.1307234E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890696 magnetization 

 Broyden mixing:
  rms(total) = 0.11471E-01    rms(broyden)= 0.11470E-01
  rms(prec ) = 0.15433E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6378
  2.4609  1.0819  1.0819  1.9265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8033.78298360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85782940
  PAW double counting   =      1743.37936969    -1747.63865451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.81911379
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92282644 eV

  energy without entropy =      -40.92282644  energy(sigma->0) =      -40.92282644


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




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


    POTLOK:  cpu time    0.0627: real time    0.0632
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    5.3539: real time    5.3680
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2894: real time    0.2901
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    5.7116: real time    5.7269

 eigenvalue-minimisations  : 10142
 total energy-change (2. order) : 0.1197503E-02  (-0.9488993E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888109 magnetization 

 Broyden mixing:
  rms(total) = 0.71034E-02    rms(broyden)= 0.71034E-02
  rms(prec ) = 0.10897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6974
  2.3661  2.3661  1.0125  1.2484  1.4937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8035.77783452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87556795
  PAW double counting   =      1752.48415773    -1756.74212796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.84211850
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92162893 eV

  energy without entropy =      -40.92162893  energy(sigma->0) =      -40.92162893


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




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


    POTLOK:  cpu time    0.0634: real time    0.0639
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    5.1194: real time    5.1331
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2886: real time    0.2894
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    5.4772: real time    5.4922

 eigenvalue-minimisations  :  9534
 total energy-change (2. order) : 0.6380159E-03  (-0.1651841E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888521 magnetization 

 Broyden mixing:
  rms(total) = 0.49280E-02    rms(broyden)= 0.49280E-02
  rms(prec ) = 0.70635E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7436
  3.0027  2.5549  1.6829  1.0201  1.1003  1.1003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8039.04737800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88896566
  PAW double counting   =      1747.28578628    -1751.54042175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.58866948
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92099092 eV

  energy without entropy =      -40.92099092  energy(sigma->0) =      -40.92099092


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




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


    POTLOK:  cpu time    0.0634: real time    0.0640
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    5.3102: real time    5.3242
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2913: real time    0.2919
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    5.6705: real time    5.6858

 eigenvalue-minimisations  : 10062
 total energy-change (2. order) :-0.6806542E-04  (-0.6197005E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881997 magnetization 

 Broyden mixing:
  rms(total) = 0.27298E-02    rms(broyden)= 0.27298E-02
  rms(prec ) = 0.41119E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9651
  3.9973  2.6661  2.1238  1.8296  0.9355  1.1018  1.1018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8041.25198349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90482628
  PAW double counting   =      1749.53479957    -1753.78912132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.40030640
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92105898 eV

  energy without entropy =      -40.92105898  energy(sigma->0) =      -40.92105898


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




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


    POTLOK:  cpu time    0.0637: real time    0.0641
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    4.8174: real time    4.8304
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2897: real time    0.2904
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    5.1778: real time    5.1920

 eigenvalue-minimisations  :  8850
 total energy-change (2. order) :-0.7065757E-03  (-0.1823024E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882082 magnetization 

 Broyden mixing:
  rms(total) = 0.16045E-02    rms(broyden)= 0.16045E-02
  rms(prec ) = 0.21653E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0643
  5.2946  2.4507  2.4507  1.5357  1.5357  0.9338  1.1566  1.1566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8043.09354758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90714140
  PAW double counting   =      1747.12789897    -1751.38091361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.56307111
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92176556 eV

  energy without entropy =      -40.92176556  energy(sigma->0) =      -40.92176556


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




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


    POTLOK:  cpu time    0.0642: real time    0.0647
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    5.0457: real time    5.0590
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2890: real time    0.2905
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    5.4038: real time    5.4191

 eigenvalue-minimisations  :  9372
 total energy-change (2. order) :-0.3919315E-03  (-0.8506969E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881690 magnetization 

 Broyden mixing:
  rms(total) = 0.79339E-03    rms(broyden)= 0.79338E-03
  rms(prec ) = 0.11170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2536
  6.9826  2.9690  2.3732  2.1342  1.5228  0.9447  1.1254  1.1254  1.1050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.00100100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91026562
  PAW double counting   =      1747.25115899    -1751.50499467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.65831280
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92215749 eV

  energy without entropy =      -40.92215749  energy(sigma->0) =      -40.92215749


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




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


    POTLOK:  cpu time    0.0624: real time    0.0629
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    4.8144: real time    4.8267
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2899: real time    0.2905
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    5.1731: real time    5.1866

 eigenvalue-minimisations  :  8814
 total energy-change (2. order) :-0.2959996E-03  (-0.3006893E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881718 magnetization 

 Broyden mixing:
  rms(total) = 0.44895E-03    rms(broyden)= 0.44895E-03
  rms(prec ) = 0.60380E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3476
  7.1360  3.8826  2.5969  2.0235  2.0235  1.5346  1.1544  1.1544  0.9412  1.0290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.33044979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836038
  PAW double counting   =      1746.95586512    -1751.20958120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.32737437
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92245349 eV

  energy without entropy =      -40.92245349  energy(sigma->0) =      -40.92245349


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




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


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    4.8340: real time    4.8465
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2882: real time    0.2889
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    5.1914: real time    5.2052

 eigenvalue-minimisations  :  8502
 total energy-change (2. order) :-0.2542479E-03  (-0.2601288E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881479 magnetization 

 Broyden mixing:
  rms(total) = 0.23850E-03    rms(broyden)= 0.23850E-03
  rms(prec ) = 0.29365E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4072
  7.8786  4.5331  2.7113  2.5418  2.0016  1.4790  1.1411  1.1411  1.1571  0.9780
  0.9164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.48069093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90854390
  PAW double counting   =      1747.45327283    -1751.70692514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.17763477
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92270774 eV

  energy without entropy =      -40.92270774  energy(sigma->0) =      -40.92270774


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




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


    POTLOK:  cpu time    0.0622: real time    0.0627
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    4.7734: real time    4.7854
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2881: real time    0.2888
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    5.1292: real time    5.1424

 eigenvalue-minimisations  :  8700
 total energy-change (2. order) :-0.7512042E-04  (-0.8177580E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881463 magnetization 

 Broyden mixing:
  rms(total) = 0.14288E-03    rms(broyden)= 0.14288E-03
  rms(prec ) = 0.17446E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4314
  8.0695  5.0942  2.7992  2.5417  1.9484  1.9484  1.4293  1.1627  1.1627  0.9334
  1.0033  1.0841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.51315747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90838645
  PAW double counting   =      1747.26350090    -1751.51703155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.14520757
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92278286 eV

  energy without entropy =      -40.92278286  energy(sigma->0) =      -40.92278286


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




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


    POTLOK:  cpu time    0.0621: real time    0.0626
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    5.1757: real time    5.1893
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2884: real time    0.2892
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    5.5321: real time    5.5470

 eigenvalue-minimisations  :  9726
 total energy-change (2. order) :-0.3024065E-04  (-0.2249007E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881566 magnetization 

 Broyden mixing:
  rms(total) = 0.53077E-04    rms(broyden)= 0.53077E-04
  rms(prec ) = 0.80049E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4358
  8.1118  5.6738  2.9610  2.5602  2.5602  1.9607  1.4883  1.1584  1.1584  1.0881
  1.0881  0.9356  0.9206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.53511621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90821842
  PAW double counting   =      1747.22106753    -1751.47465066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.12305855
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92281310 eV

  energy without entropy =      -40.92281310  energy(sigma->0) =      -40.92281310


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




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


    POTLOK:  cpu time    0.0628: real time    0.0634
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    4.7974: real time    4.8101
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2885: real time    0.2892
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    5.1548: real time    5.1688

 eigenvalue-minimisations  :  8748
 total energy-change (2. order) :-0.1528452E-04  (-0.1108238E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881543 magnetization 

 Broyden mixing:
  rms(total) = 0.48825E-04    rms(broyden)= 0.48825E-04
  rms(prec ) = 0.61638E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4869
  8.1477  6.1636  3.5055  2.7630  2.5280  1.9456  1.9456  1.4714  1.1645  1.1645
  0.9372  0.9835  1.0485  1.0485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.54730677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90822878
  PAW double counting   =      1747.19575034    -1751.44937745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.11084965
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92282838 eV

  energy without entropy =      -40.92282838  energy(sigma->0) =      -40.92282838


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




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


    POTLOK:  cpu time    0.0629: real time    0.0634
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    4.4617: real time    4.4735
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3404: real time    0.3413
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    4.8715: real time    4.8847

 eigenvalue-minimisations  :  7924
 total energy-change (2. order) :-0.8123824E-05  (-0.4878513E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881517 magnetization 

 Broyden mixing:
  rms(total) = 0.19734E-04    rms(broyden)= 0.19734E-04
  rms(prec ) = 0.27329E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5187
  8.2549  6.6051  4.2236  2.8290  2.4489  2.4489  1.8730  1.4827  1.1675  1.1675
  1.1561  1.1561  0.9390  0.9836  1.0439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.55956099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90822855
  PAW double counting   =      1747.19910041    -1751.45269558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09863526
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92283651 eV

  energy without entropy =      -40.92283651  energy(sigma->0) =      -40.92283651


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0636: real time    0.0641
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    4.1092: real time    4.1196
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2928: real time    0.2942
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    4.4730: real time    4.4853

 eigenvalue-minimisations  :  6840
 total energy-change (2. order) :-0.2466627E-05  (-0.5388567E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881521 magnetization 

 Broyden mixing:
  rms(total) = 0.13421E-04    rms(broyden)= 0.13421E-04
  rms(prec ) = 0.17097E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5749
  8.1969  7.2702  4.6921  3.0448  2.5258  2.3777  2.1963  1.9226  1.4264  1.1560
  1.1560  1.1573  1.1573  1.0203  0.9415  0.9567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56517475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90820358
  PAW double counting   =      1747.20882550    -1751.46241022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09300945
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92283897 eV

  energy without entropy =      -40.92283897  energy(sigma->0) =      -40.92283897


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0636: real time    0.0640
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    3.9205: real time    3.9305
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2902: real time    0.2910
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    4.2811: real time    4.2924

 eigenvalue-minimisations  :  6564
 total energy-change (2. order) :-0.1486425E-05  (-0.1029827E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881521 magnetization 

 Broyden mixing:
  rms(total) = 0.49602E-05    rms(broyden)= 0.49602E-05
  rms(prec ) = 0.64519E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6462
  8.2605  8.1202  5.3750  3.5583  2.7741  2.3830  2.3830  1.8543  1.4018  1.4018
  1.1563  1.1563  1.1259  1.1259  0.9359  0.9510  1.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56892761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90821980
  PAW double counting   =      1747.21232588    -1751.46592154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08926335
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92284046 eV

  energy without entropy =      -40.92284046  energy(sigma->0) =      -40.92284046


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.0639: real time    0.0644
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    3.9307: real time    3.9413
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2906: real time    0.2913
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    4.2923: real time    4.3041

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) :-0.4530884E-06  (-0.4025957E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881522 magnetization 

 Broyden mixing:
  rms(total) = 0.33201E-05    rms(broyden)= 0.33201E-05
  rms(prec ) = 0.37247E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7289
  8.6469  8.6469  5.6999  4.0515  2.8435  2.4772  2.4772  2.3803  1.8658  1.4320
  1.1557  1.1557  1.2240  1.1427  1.0481  0.9380  0.9673  0.9673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57096554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90822697
  PAW double counting   =      1747.21068428    -1751.46428040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08723259
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92284091 eV

  energy without entropy =      -40.92284091  energy(sigma->0) =      -40.92284091


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.0644: real time    0.0649
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    3.9563: real time    3.9670
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2887: real time    0.2895
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    4.3152: real time    4.3272

 eigenvalue-minimisations  :  6642
 total energy-change (2. order) :-0.1618307E-06  (-0.1491386E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881522 magnetization 

 Broyden mixing:
  rms(total) = 0.13052E-05    rms(broyden)= 0.13052E-05
  rms(prec ) = 0.13908E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6869
  9.2897  8.3455  5.8096  4.1891  2.8916  2.6994  2.4170  2.1413  1.7555  1.5301
  1.5301  1.1573  1.1573  1.1274  1.1274  1.0047  0.9963  0.9413  0.9413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57085761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90822106
  PAW double counting   =      1747.20995259    -1751.46354692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08733656
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92284108 eV

  energy without entropy =      -40.92284108  energy(sigma->0) =      -40.92284108


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.0635: real time    0.0641
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    4.3138: real time    4.3257
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.2880: real time    0.2887
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    4.6721: real time    4.6852

 eigenvalue-minimisations  :  7500
 total energy-change (2. order) :-0.1973353E-07  (-0.1341095E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881523 magnetization 

 Broyden mixing:
  rms(total) = 0.66187E-06    rms(broyden)= 0.66187E-06
  rms(prec ) = 0.70599E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6657
  9.4178  8.3000  5.9042  4.2256  2.9614  2.6664  2.3968  2.2173  2.2173  1.7962
  1.4671  1.2917  1.1565  1.1565  1.1608  0.9386  0.9730  0.9730  1.0474  1.0474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57070610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90821997
  PAW double counting   =      1747.20849958    -1751.46209445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08748646
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92284109 eV

  energy without entropy =      -40.92284109  energy(sigma->0) =      -40.92284109


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.0648: real time    0.0654
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    3.9442: real time    3.9548
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    4.0114: real time    4.0226

 eigenvalue-minimisations  :  6504
 total energy-change (2. order) :-0.9029009E-08  (-0.4463450E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881523 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57080657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90822113
  PAW double counting   =      1747.20866030    -1751.46225511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08738723
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92284110 eV

  energy without entropy =      -40.92284110  energy(sigma->0) =      -40.92284110


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




 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 -60.2608       2 -60.2608       3 -40.9325       4 -40.9325       5 -73.0404
       6 -73.0404
 
 
 
 E-fermi :  -3.7709     XC(G=0):  -1.8204     alpha+bet : -1.4966


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1175      2.00000
      2     -20.9128      2.00000
      3     -18.0701      2.00000
      4     -13.6267      2.00000
      5     -11.2590      2.00000
      6     -10.0542      2.00000
      7      -8.9153      2.00000
      8      -6.8746      2.00000
      9      -4.8384      2.00000
     10      -3.9353      2.00000
     11       0.3213      0.00000
     12       0.5086      0.00000
     13       1.2719      0.00000
     14       1.4826      0.00000

 k-point     2 :       0.0370    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0908      2.00000
      2     -20.8917      2.00000
      3     -18.0495      2.00000
      4     -13.5999      2.00000
      5     -11.2431      2.00000
      6     -10.1961      2.00000
      7      -8.9303      2.00000
      8      -6.9951      2.00000
      9      -4.8383      2.00000
     10      -3.9250      2.00000
     11       0.3549      0.00000
     12       0.5334      0.00000
     13       1.3078      0.00000
     14       1.5201      0.00000

 k-point     3 :       0.0741    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0109      2.00000
      2     -20.8290      2.00000
      3     -17.9883      2.00000
      4     -13.5199      2.00000
      5     -11.1971      2.00000
      6     -10.5939      2.00000
      7      -8.9772      2.00000
      8      -7.3361      2.00000
      9      -4.8399      2.00000
     10      -3.8998      2.00000
     11       0.4523      0.00000
     12       0.6069      0.00000
     13       1.4152      0.00000
     14       1.6296      0.00000

 k-point     4 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8779      2.00000
      2     -20.7264      2.00000
      3     -17.8889      2.00000
      4     -13.3876      2.00000
      5     -11.1807      2.00000
      6     -11.1271      2.00000
      7      -9.0616      2.00000
      8      -7.8469      2.00000
      9      -4.8465      2.00000
     10      -3.8722      2.00000
     11       0.6089      0.00000
     12       0.7268      0.00000
     13       1.5944      0.00000
     14       1.8095      0.00000

 k-point     5 :       0.1481    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6923      2.00000
      2     -20.5870      2.00000
      3     -17.7558      2.00000
      4     -13.2060      2.00000
      5     -11.8793      2.00000
      6     -11.0475      2.00000
      7      -9.1939      2.00000
      8      -8.4610      2.00000
      9      -4.8617      2.00000
     10      -3.8549      2.00000
     11       0.8226      0.00000
     12       0.8884      0.00000
     13       1.8446      0.00000
     14       2.0602      0.00000

 k-point     6 :       0.1852    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4545      2.00000
      2     -20.4167      2.00000
      3     -17.5970      2.00000
      4     -12.9942      2.00000
      5     -12.6032      2.00000
      6     -10.9919      2.00000
      7      -9.4179      2.00000
      8      -9.0676      2.00000
      9      -4.8896      2.00000
     10      -3.8590      2.00000
     11       1.0768      0.00000
     12       1.0927      0.00000
     13       1.6902      0.00000
     14       2.1692      0.00000

 k-point     7 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1655      2.00000
      2     -20.2262      2.00000
      3     -17.4271      2.00000
      4     -13.3777      2.00000
      5     -12.6652      2.00000
      6     -11.0487      2.00000
      7      -9.8847      2.00000
      8      -9.4043      2.00000
      9      -4.9350      2.00000
     10      -3.8949      2.00000
     11       1.2019      0.00000
     12       1.4186      0.00000
     13       1.5822      0.00000
     14       2.5645      0.00000

 k-point     8 :       0.2593    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8262      2.00000
      2     -20.0354      2.00000
      3     -17.2707      2.00000
      4     -14.0041      2.00000
      5     -12.3504      2.00000
      6     -11.3848      2.00000
      7     -10.3383      2.00000
      8      -9.5455      2.00000
      9      -5.0035      2.00000
     10      -3.9715      2.00000
     11       1.1303      0.00000
     12       1.7859      0.00000
     13       1.7983      0.00000
     14       3.0323      0.00000

 k-point     9 :       0.2963    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4383      2.00000
      2     -19.8818      2.00000
      3     -17.1600      2.00000
      4     -14.4596      2.00000
      5     -11.9950      2.00000
      6     -11.9909      2.00000
      7     -10.7043      2.00000
      8      -9.5614      2.00000
      9      -5.0985      2.00000
     10      -4.0946      2.00000
     11       1.0605      0.00000
     12       2.1315      0.00000
     13       2.2282      0.00000
     14       3.5727      0.00000

 k-point    10 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0037      2.00000
      2     -19.8300      2.00000
      3     -17.0990      2.00000
      4     -14.6595      2.00000
      5     -12.7042      2.00000
      6     -11.5999      2.00000
      7     -11.1087      2.00000
      8      -9.4976      2.00000
      9      -5.2141      2.00000
     10      -4.2646      2.00000
     11       1.0853      0.00000
     12       2.5503      0.00000
     13       2.6985      0.00000
     14       4.1858      0.00000

 k-point    11 :       0.3704    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.5256      2.00000
      2     -19.9563      2.00000
      3     -17.0094      2.00000
      4     -14.5995      2.00000
      5     -13.4262      2.00000
      6     -11.5670      2.00000
      7     -11.1882      2.00000
      8      -9.4287      2.00000
      9      -5.3296      2.00000
     10      -4.4749      2.00000
     11       1.2283      0.00000
     12       3.0308      0.00000
     13       3.1790      0.00000
     14       4.8729      0.00000

 k-point    12 :       0.4074    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0084      2.00000
      2     -20.2840      2.00000
      3     -16.7946      2.00000
      4     -14.3503      2.00000
      5     -14.1290      2.00000
      6     -12.0594      2.00000
      7     -10.7700      2.00000
      8      -9.4163      2.00000
      9      -5.4098      2.00000
     10      -4.7116      2.00000
     11       1.4939      0.00000
     12       3.5369      0.00000
     13       3.5642      0.00000
     14       4.7337      0.00000

 k-point    13 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4586      2.00000
      2     -20.7592      2.00000
      3     -16.4372      2.00000
      4     -14.7956      2.00000
      5     -13.9842      2.00000
      6     -12.5657      2.00000
      7     -10.3645      2.00000
      8      -9.5018      2.00000
      9      -5.4178      2.00000
     10      -4.9531      2.00000
     11       1.8736      0.00000
     12       3.3893      0.00000
     13       4.1315      0.00000
     14       4.7886      0.00000

 k-point    14 :       0.4815    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.8867      2.00000
      2     -21.3103      2.00000
      3     -15.9670      2.00000
      4     -15.4131      2.00000
      5     -13.5472      2.00000
      6     -13.0676      2.00000
      7      -9.9975      2.00000
      8      -9.7001      2.00000
      9      -5.3355      2.00000
     10      -5.1715      2.00000
     11       2.3482      0.00000
     12       2.8837      0.00000
     13       4.6764      0.00000
     14       4.9774      0.00000

 k-point    15 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -26.1175      2.00000
      2     -20.9128      2.00000
      3     -18.0701      2.00000
      4     -13.6267      2.00000
      5     -11.2590      2.00000
      6     -10.0542      2.00000
      7      -8.9153      2.00000
      8      -6.8746      2.00000
      9      -4.8384      2.00000
     10      -3.9353      2.00000
     11       0.3213      0.00000
     12       0.5087      0.00000
     13       1.2676      0.00000
     14       1.4939      0.00000

 k-point    16 :       0.0370    0.3333    0.0000
  band No.  band energies     occupation 
      1     -26.0908      2.00000
      2     -20.8917      2.00000
      3     -18.0495      2.00000
      4     -13.5999      2.00000
      5     -11.2431      2.00000
      6     -10.1961      2.00000
      7      -8.9303      2.00000
      8      -6.9951      2.00000
      9      -4.8383      2.00000
     10      -3.9250      2.00000
     11       0.3548      0.00000
     12       0.5335      0.00000
     13       1.3040      0.00000
     14       1.5292      0.00000

 k-point    17 :       0.0741    0.3333    0.0000
  band No.  band energies     occupation 
      1     -26.0109      2.00000
      2     -20.8290      2.00000
      3     -17.9883      2.00000
      4     -13.5199      2.00000
      5     -11.1971      2.00000
      6     -10.5939      2.00000
      7      -8.9772      2.00000
      8      -7.3361      2.00000
      9      -4.8399      2.00000
     10      -3.8998      2.00000
     11       0.4522      0.00000
     12       0.6070      0.00000
     13       1.4128      0.00000
     14       1.6341      0.00000

 k-point    18 :       0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.8779      2.00000
      2     -20.7264      2.00000
      3     -17.8889      2.00000
      4     -13.3876      2.00000
      5     -11.1807      2.00000
      6     -11.1271      2.00000
      7      -9.0616      2.00000
      8      -7.8469      2.00000
      9      -4.8465      2.00000
     10      -3.8722      2.00000
     11       0.6089      0.00000
     12       0.7269      0.00000
     13       1.5936      0.00000
     14       1.8077      0.00000

 k-point    19 :       0.1481    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.6923      2.00000
      2     -20.5870      2.00000
      3     -17.7558      2.00000
      4     -13.2060      2.00000
      5     -11.8793      2.00000
      6     -11.0475      2.00000
      7      -9.1939      2.00000
      8      -8.4610      2.00000
      9      -4.8617      2.00000
     10      -3.8549      2.00000
     11       0.8226      0.00000
     12       0.8884      0.00000
     13       1.8464      0.00000
     14       1.9407      0.00000

 k-point    20 :       0.1852    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.4545      2.00000
      2     -20.4167      2.00000
      3     -17.5970      2.00000
      4     -12.9942      2.00000
      5     -12.6032      2.00000
      6     -10.9919      2.00000
      7      -9.4179      2.00000
      8      -9.0676      2.00000
      9      -4.8896      2.00000
     10      -3.8590      2.00000
     11       1.0768      0.00000
     12       1.0927      0.00000
     13       1.6903      0.00000
     14       2.1721      0.00000

 k-point    21 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.1655      2.00000
      2     -20.2262      2.00000
      3     -17.4271      2.00000
      4     -13.3777      2.00000
      5     -12.6652      2.00000
      6     -11.0488      2.00000
      7      -9.8847      2.00000
      8      -9.4043      2.00000
      9      -4.9350      2.00000
     10      -3.8949      2.00000
     11       1.2019      0.00000
     12       1.4185      0.00000
     13       1.5822      0.00000
     14       2.5697      0.00000

 k-point    22 :       0.2593    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.8262      2.00000
      2     -20.0354      2.00000
      3     -17.2707      2.00000
      4     -14.0041      2.00000
      5     -12.3504      2.00000
      6     -11.3848      2.00000
      7     -10.3383      2.00000
      8      -9.5456      2.00000
      9      -5.0036      2.00000
     10      -3.9715      2.00000
     11       1.1303      0.00000
     12       1.7859      0.00000
     13       1.7983      0.00000
     14       3.0395      0.00000

 k-point    23 :       0.2963    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.4383      2.00000
      2     -19.8818      2.00000
      3     -17.1600      2.00000
      4     -14.4596      2.00000
      5     -11.9950      2.00000
      6     -11.9909      2.00000
      7     -10.7043      2.00000
      8      -9.5614      2.00000
      9      -5.0985      2.00000
     10      -4.0946      2.00000
     11       1.0605      0.00000
     12       2.1315      0.00000
     13       2.2282      0.00000
     14       3.5815      0.00000

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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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 k-point    39 :       0.3704    0.0000    0.0625
  band No.  band energies     occupation 
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 k-point    40 :       0.4074    0.0000    0.0625
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 k-point    41 :       0.4444    0.0000    0.0625
  band No.  band energies     occupation 
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 k-point    42 :       0.4815    0.0000    0.0625
  band No.  band energies     occupation 
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 k-point    43 :       0.0000    0.3333    0.0625
  band No.  band energies     occupation 
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 k-point    44 :       0.0370    0.3333    0.0625
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 k-point    45 :       0.0741    0.3333    0.0625
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 k-point    46 :       0.1111    0.3333    0.0625
  band No.  band energies     occupation 
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 k-point    47 :       0.1481    0.3333    0.0625
  band No.  band energies     occupation 
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 k-point    48 :       0.1852    0.3333    0.0625
  band No.  band energies     occupation 
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 k-point    49 :       0.2222    0.3333    0.0625
  band No.  band energies     occupation 
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 k-point    50 :       0.2593    0.3333    0.0625
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 k-point    51 :       0.2963    0.3333    0.0625
  band No.  band energies     occupation 
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 k-point    52 :       0.3333    0.3333    0.0625
  band No.  band energies     occupation 
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 k-point    53 :       0.3704    0.3333    0.0625
  band No.  band energies     occupation 
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 k-point    54 :       0.4074    0.3333    0.0625
  band No.  band energies     occupation 
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 k-point    55 :       0.4444    0.3333    0.0625
  band No.  band energies     occupation 
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 k-point    56 :       0.4815    0.3333    0.0625
  band No.  band energies     occupation 
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 k-point    57 :       0.0000    0.0000    0.1250
  band No.  band energies     occupation 
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 k-point    58 :       0.0370    0.0000    0.1250
  band No.  band energies     occupation 
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 k-point    59 :       0.0741    0.0000    0.1250
  band No.  band energies     occupation 
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 k-point    60 :       0.1111    0.0000    0.1250
  band No.  band energies     occupation 
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      2     -21.2905      2.00000
      3     -17.2745      2.00000
      4     -13.1971      2.00000
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     10      -4.0199      2.00000
     11       0.7111      0.00000
     12       0.8227      0.00000
     13       1.7362      0.00000
     14       1.9502      0.00000

 k-point    61 :       0.1481    0.0000    0.1250
  band No.  band energies     occupation 
      1     -25.5878      2.00000
      2     -21.1401      2.00000
      3     -17.1608      2.00000
      4     -13.0207      2.00000
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     10      -4.0027      2.00000
     11       0.9278      0.00000
     12       0.9825      0.00000
     13       1.9844      0.00000
     14       2.2014      0.00000

 k-point    62 :       0.1852    0.0000    0.1250
  band No.  band energies     occupation 
      1     -25.3506      2.00000
      2     -20.9533      2.00000
      3     -17.0336      2.00000
      4     -12.8342      2.00000
      5     -12.4560      2.00000
      6     -11.3587      2.00000
      7      -9.4563      2.00000
      8      -9.0408      2.00000
      9      -4.9425      2.00000
     10      -4.0065      2.00000
     11       1.1499      0.00000
     12       1.2012      0.00000
     13       1.9566      0.00000
     14       2.3167      0.00000

 k-point    63 :       0.2222    0.0000    0.1250
  band No.  band energies     occupation 
      1     -25.0623      2.00000
      2     -20.7378      2.00000
      3     -16.9172      2.00000
      4     -13.2428      2.00000
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      6     -11.4839      2.00000
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      8      -9.2798      2.00000
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     10      -4.0417      2.00000
     11       1.2382      0.00000
     12       1.5297      0.00000
     13       1.8928      0.00000
     14       2.7112      0.00000

 k-point    64 :       0.2593    0.0000    0.1250
  band No.  band energies     occupation 
      1     -24.7240      2.00000
      2     -20.5077      2.00000
      3     -16.8544      2.00000
      4     -13.8129      2.00000
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      6     -11.8750      2.00000
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      8      -9.4506      2.00000
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     10      -4.1173      2.00000
     11       1.1957      0.00000
     12       1.9107      0.00000
     13       2.0705      0.00000
     14       3.1792      0.00000

 k-point    65 :       0.2963    0.0000    0.1250
  band No.  band energies     occupation 
      1     -24.3374      2.00000
      2     -20.2903      2.00000
      3     -16.8987      2.00000
      4     -14.1801      2.00000
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      6     -11.8129      2.00000
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      8      -9.5305      2.00000
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     10      -4.2393      2.00000
     11       1.1502      0.00000
     12       2.3394      0.00000
     13       2.3905      0.00000
     14       3.7196      0.00000

 k-point    66 :       0.3333    0.0000    0.1250
  band No.  band energies     occupation 
      1     -23.9047      2.00000
      2     -20.1373      2.00000
      3     -17.0455      2.00000
      4     -14.2787      2.00000
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      6     -11.4305      2.00000
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     10      -4.4079      2.00000
     11       1.1888      0.00000
     12       2.7863      0.00000
     13       2.8047      0.00000
     14       4.3320      0.00000

 k-point    67 :       0.3704    0.0000    0.1250
  band No.  band energies     occupation 
      1     -23.4293      2.00000
      2     -20.1315      2.00000
      3     -17.1665      2.00000
      4     -14.1475      2.00000
      5     -13.9073      2.00000
      6     -11.2289      2.00000
      7     -11.0294      2.00000
      8      -9.4450      2.00000
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     10      -4.6160      2.00000
     11       1.3409      0.00000
     12       3.2384      0.00000
     13       3.2752      0.00000
     14       5.0152      0.00000

 k-point    68 :       0.4074    0.0000    0.1250
  band No.  band energies     occupation 
      1     -22.9161      2.00000
      2     -20.3408      2.00000
      3     -17.1114      2.00000
      4     -14.6087      2.00000
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     10      -4.8485      2.00000
     11       1.6122      0.00000
     12       3.6212      0.00000
     13       3.7358      0.00000
     14       4.8441      0.00000

 k-point    69 :       0.4444    0.0000    0.1250
  band No.  band energies     occupation 
      1     -22.3726      2.00000
      2     -20.7424      2.00000
      3     -16.8452      2.00000
      4     -15.2731      2.00000
      5     -13.4961      2.00000
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      8      -9.4672      2.00000
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     10      -5.0819      2.00000
     11       1.9941      0.00000
     12       3.4865      0.00000
     13       4.2601      0.00000
     14       4.8798      0.00000

 k-point    70 :       0.4815    0.0000    0.1250
  band No.  band energies     occupation 
      1     -21.8117      2.00000
      2     -21.2551      2.00000
      3     -16.4184      2.00000
      4     -15.8834      2.00000
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      7      -9.8957      2.00000
      8      -9.6298      2.00000
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     10      -5.2864      2.00000
     11       2.4673      0.00000
     12       2.9962      0.00000
     13       4.7593      0.00000
     14       5.0384      0.00000

 k-point    71 :       0.0000    0.3333    0.1250
  band No.  band energies     occupation 
      1     -26.0120      2.00000
      2     -21.4894      2.00000
      3     -17.4354      2.00000
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      6      -9.9648      2.00000
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     10      -4.0813      2.00000
     11       0.4195      0.00000
     12       0.5959      0.00000
     13       1.4106      0.00000
     14       1.6246      0.00000

 k-point    72 :       0.0370    0.3333    0.1250
  band No.  band energies     occupation 
      1     -25.9854      2.00000
      2     -21.4671      2.00000
      3     -17.4169      2.00000
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     10      -4.0713      2.00000
     11       0.4534      0.00000
     12       0.6221      0.00000
     13       1.4471      0.00000
     14       1.6605      0.00000

 k-point    73 :       0.0741    0.3333    0.1250
  band No.  band energies     occupation 
      1     -25.9057      2.00000
      2     -21.4003      2.00000
      3     -17.3621      2.00000
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     10      -4.0469      2.00000
     11       0.5521      0.00000
     12       0.6992      0.00000
     13       1.5560      0.00000
     14       1.7668      0.00000

 k-point    74 :       0.1111    0.3333    0.1250
  band No.  band energies     occupation 
      1     -25.7730      2.00000
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      3     -17.2745      2.00000
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     10      -4.0199      2.00000
     11       0.7110      0.00000
     12       0.8227      0.00000
     13       1.7371      0.00000
     14       1.9412      0.00000

 k-point    75 :       0.1481    0.3333    0.1250
  band No.  band energies     occupation 
      1     -25.5878      2.00000
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     11       0.9278      0.00000
     12       0.9825      0.00000
     13       1.9894      0.00000
     14       2.1375      0.00000

 k-point    76 :       0.1852    0.3333    0.1250
  band No.  band energies     occupation 
      1     -25.3506      2.00000
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      3     -17.0336      2.00000
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     10      -4.0065      2.00000
     11       1.1499      0.00000
     12       1.2011      0.00000
     13       1.9568      0.00000
     14       2.3173      0.00000

 k-point    77 :       0.2222    0.3333    0.1250
  band No.  band energies     occupation 
      1     -25.0623      2.00000
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      3     -16.9172      2.00000
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     10      -4.0417      2.00000
     11       1.2382      0.00000
     12       1.5297      0.00000
     13       1.8928      0.00000
     14       2.7147      0.00000

 k-point    78 :       0.2593    0.3333    0.1250
  band No.  band energies     occupation 
      1     -24.7240      2.00000
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      3     -16.8544      2.00000
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     10      -4.1173      2.00000
     11       1.1957      0.00000
     12       1.9107      0.00000
     13       2.0705      0.00000
     14       3.1847      0.00000

 k-point    79 :       0.2963    0.3333    0.1250
  band No.  band energies     occupation 
      1     -24.3374      2.00000
      2     -20.2903      2.00000
      3     -16.8987      2.00000
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     10      -4.2392      2.00000
     11       1.1502      0.00000
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     13       2.3905      0.00000
     14       3.7265      0.00000

 k-point    80 :       0.3333    0.3333    0.1250
  band No.  band energies     occupation 
      1     -23.9047      2.00000
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     10      -4.4078      2.00000
     11       1.1888      0.00000
     12       2.7863      0.00000
     13       2.8047      0.00000
     14       4.3393      0.00000

 k-point    81 :       0.3704    0.3333    0.1250
  band No.  band energies     occupation 
      1     -23.4293      2.00000
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      3     -17.1665      2.00000
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     10      -4.6160      2.00000
     11       1.3409      0.00000
     12       3.2384      0.00000
     13       3.2752      0.00000
     14       4.9977      0.00000

 k-point    82 :       0.4074    0.3333    0.1250
  band No.  band energies     occupation 
      1     -22.9161      2.00000
      2     -20.3408      2.00000
      3     -17.1114      2.00000
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     10      -4.8485      2.00000
     11       1.6122      0.00000
     12       3.6212      0.00000
     13       3.7358      0.00000
     14       4.8441      0.00000

 k-point    83 :       0.4444    0.3333    0.1250
  band No.  band energies     occupation 
      1     -22.3726      2.00000
      2     -20.7424      2.00000
      3     -16.8452      2.00000
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      5     -13.4961      2.00000
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     10      -5.0819      2.00000
     11       1.9941      0.00000
     12       3.4865      0.00000
     13       4.2601      0.00000
     14       4.8798      0.00000

 k-point    84 :       0.4815    0.3333    0.1250
  band No.  band energies     occupation 
      1     -21.8117      2.00000
      2     -21.2551      2.00000
      3     -16.4184      2.00000
      4     -15.8834      2.00000
      5     -13.0703      2.00000
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      7      -9.8957      2.00000
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      9      -5.4289      2.00000
     10      -5.2864      2.00000
     11       2.4673      0.00000
     12       2.9962      0.00000
     13       4.7593      0.00000
     14       5.0384      0.00000

 k-point    85 :       0.0000    0.0000    0.1875
  band No.  band energies     occupation 
      1     -25.8806      2.00000
      2     -22.0001      2.00000
      3     -16.8634      2.00000
      4     -13.1819      2.00000
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      6      -9.8543      2.00000
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      8      -7.2539      2.00000
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     10      -4.2541      2.00000
     11       0.5495      0.00000
     12       0.7239      0.00000
     13       1.5902      0.00000
     14       1.7939      0.00000

 k-point    86 :       0.0370    0.0000    0.1875
  band No.  band energies     occupation 
      1     -25.8540      2.00000
      2     -21.9769      2.00000
      3     -16.8464      2.00000
      4     -13.1562      2.00000
      5     -11.8595      2.00000
      6      -9.9939      2.00000
      7      -8.8147      2.00000
      8      -7.3783      2.00000
      9      -5.1503      2.00000
     10      -4.2443      2.00000
     11       0.5839      0.00000
     12       0.7506      0.00000
     13       1.6263      0.00000
     14       1.8336      0.00000

 k-point    87 :       0.0741    0.0000    0.1875
  band No.  band energies     occupation 
      1     -25.7745      2.00000
      2     -21.9076      2.00000
      3     -16.7969      2.00000
      4     -13.0798      2.00000
      5     -11.8209      2.00000
      6     -10.3843      2.00000
      7      -8.8584      2.00000
      8      -7.7222      2.00000
      9      -5.1194      2.00000
     10      -4.2202      2.00000
     11       0.6839      0.00000
     12       0.8285      0.00000
     13       1.7345      0.00000
     14       1.9455      0.00000

 k-point    88 :       0.1111    0.0000    0.1875
  band No.  band energies     occupation 
      1     -25.6421      2.00000
      2     -21.7932      2.00000
      3     -16.7189      2.00000
      4     -12.9549      2.00000
      5     -11.7662      2.00000
      6     -10.9571      2.00000
      7      -8.9530      2.00000
      8      -8.2065      2.00000
      9      -5.0817      2.00000
     10      -4.1933      2.00000
     11       0.8450      0.00000
     12       0.9506      0.00000
     13       1.9138      0.00000
     14       2.1269      0.00000

 k-point    89 :       0.1481    0.0000    0.1875
  band No.  band energies     occupation 
      1     -25.4574      2.00000
      2     -21.6356      2.00000
      3     -16.6216      2.00000
      4     -12.7888      2.00000
      5     -11.7165      2.00000
      6     -11.6281      2.00000
      7      -9.1840      2.00000
      8      -8.6753      2.00000
      9      -5.0467      2.00000
     10      -4.1755      2.00000
     11       1.0646      0.00000
     12       1.1015      0.00000
     13       2.1593      0.00000
     14       2.3786      0.00000

 k-point    90 :       0.1852    0.0000    0.1875
  band No.  band energies     occupation 
      1     -25.2210      2.00000
      2     -21.4382      2.00000
      3     -16.5224      2.00000
      4     -12.6559      2.00000
      5     -12.2496      2.00000
      6     -11.7201      2.00000
      7      -9.6481      2.00000
      8      -8.9464      2.00000
      9      -5.0233      2.00000
     10      -4.1780      2.00000
     11       1.2437      0.00000
     12       1.3409      0.00000
     13       2.2356      0.00000
     14       2.5061      0.00000

 k-point    91 :       0.2222    0.0000    0.1875
  band No.  band energies     occupation 
      1     -24.9336      2.00000
      2     -21.2067      2.00000
      3     -16.4553      2.00000
      4     -13.0857      2.00000
      5     -12.2165      2.00000
      6     -11.8788      2.00000
      7     -10.1057      2.00000
      8      -9.1340      2.00000
      9      -5.0213      2.00000
     10      -4.2112      2.00000
     11       1.3051      0.00000
     12       1.6715      0.00000
     13       2.2122      0.00000
     14       2.8959      0.00000

 k-point    92 :       0.2593    0.0000    0.1875
  band No.  band energies     occupation 
      1     -24.5966      2.00000
      2     -20.9516      2.00000
      3     -16.4791      2.00000
      4     -13.5899      2.00000
      5     -12.2942      2.00000
      6     -11.9261      2.00000
      7     -10.3729      2.00000
      8      -9.3061      2.00000
      9      -5.0514      2.00000
     10      -4.2845      2.00000
     11       1.2721      0.00000
     12       2.0525      0.00000
     13       2.3802      0.00000
     14       3.3631      0.00000

 k-point    93 :       0.2963    0.0000    0.1875
  band No.  band energies     occupation 
      1     -24.2118      2.00000
      2     -20.6926      2.00000
      3     -16.6547      2.00000
      4     -13.8695      2.00000
      5     -12.9125      2.00000
      6     -11.5865      2.00000
      7     -10.5222      2.00000
      8      -9.4364      2.00000
      9      -5.1212      2.00000
     10      -4.4038      2.00000
     11       1.2433      0.00000
     12       2.4771      0.00000
     13       2.6730      0.00000
     14       3.9027      0.00000

 k-point    94 :       0.3333    0.0000    0.1875
  band No.  band energies     occupation 
      1     -23.7816      2.00000
      2     -20.4684      2.00000
      3     -16.9562      2.00000
      4     -13.8899      2.00000
      5     -13.6158      2.00000
      6     -11.2172      2.00000
      7     -10.7141      2.00000
      8      -9.4796      2.00000
      9      -5.2294      2.00000
     10      -4.5691      2.00000
     11       1.2939      0.00000
     12       2.9320      0.00000
     13       3.0307      0.00000
     14       4.5092      0.00000

 k-point    95 :       0.3704    0.0000    0.1875
  band No.  band energies     occupation 
      1     -23.3097      2.00000
      2     -20.3503      2.00000
      3     -17.2403      2.00000
      4     -14.3355      2.00000
      5     -13.7163      2.00000
      6     -11.0079      2.00000
      7     -10.8322      2.00000
      8      -9.4485      2.00000
      9      -5.3590      2.00000
     10      -4.7726      2.00000
     11       1.4542      0.00000
     12       3.3819      0.00000
     13       3.4281      0.00000
     14       4.9375      0.00000

 k-point    96 :       0.4074    0.0000    0.1875
  band No.  band energies     occupation 
      1     -22.8018      2.00000
      2     -20.4297      2.00000
      3     -17.3390      2.00000
      4     -15.0372      2.00000
      5     -13.4234      2.00000
      6     -11.3791      2.00000
      7     -10.4482      2.00000
      8      -9.4112      2.00000
      9      -5.4766      2.00000
     10      -4.9974      2.00000
     11       1.7299      0.00000
     12       3.6952      0.00000
     13       3.8540      0.00000
     14       4.9428      0.00000

 k-point    97 :       0.4444    0.0000    0.1875
  band No.  band energies     occupation 
      1     -22.2670      2.00000
      2     -20.7340      2.00000
      3     -17.1792      2.00000
      4     -15.6985      2.00000
      5     -13.0592      2.00000
      6     -11.7934      2.00000
      7     -10.0876      2.00000
      8      -9.4333      2.00000
      9      -5.5399      2.00000
     10      -5.2180      2.00000
     11       2.1120      0.00000
     12       3.5620      0.00000
     13       4.2975      0.00000
     14       4.9720      0.00000

 k-point    98 :       0.4815    0.0000    0.1875
  band No.  band energies     occupation 
      1     -21.7211      2.00000
      2     -21.1925      2.00000
      3     -16.8082      2.00000
      4     -16.2985      2.00000
      5     -12.6527      2.00000
      6     -12.2246      2.00000
      7      -9.7792      2.00000
      8      -9.5540      2.00000
      9      -5.5167      2.00000
     10      -5.4023      2.00000
     11       2.5799      0.00000
     12       3.0954      0.00000
     13       4.7300      0.00000
     14       5.0337      0.00000

 k-point    99 :       0.0000    0.3333    0.1875
  band No.  band energies     occupation 
      1     -25.8806      2.00000
      2     -22.0001      2.00000
      3     -16.8634      2.00000
      4     -13.1819      2.00000
      5     -11.8732      2.00000
      6      -9.8543      2.00000
      7      -8.8016      2.00000
      8      -7.2539      2.00000
      9      -5.1627      2.00000
     10      -4.2541      2.00000
     11       0.5495      0.00000
     12       0.7240      0.00000
     13       1.5897      0.00000
     14       1.7907      0.00000

 k-point   100 :       0.0370    0.3333    0.1875
  band No.  band energies     occupation 
      1     -25.8540      2.00000
      2     -21.9769      2.00000
      3     -16.8464      2.00000
      4     -13.1562      2.00000
      5     -11.8595      2.00000
      6      -9.9939      2.00000
      7      -8.8147      2.00000
      8      -7.3783      2.00000
      9      -5.1503      2.00000
     10      -4.2443      2.00000
     11       0.5839      0.00000
     12       0.7507      0.00000
     13       1.6263      0.00000
     14       1.8274      0.00000

 k-point   101 :       0.0741    0.3333    0.1875
  band No.  band energies     occupation 
      1     -25.7745      2.00000
      2     -21.9076      2.00000
      3     -16.7968      2.00000
      4     -13.0798      2.00000
      5     -11.8209      2.00000
      6     -10.3843      2.00000
      7      -8.8584      2.00000
      8      -7.7222      2.00000
      9      -5.1194      2.00000
     10      -4.2202      2.00000
     11       0.6839      0.00000
     12       0.8285      0.00000
     13       1.7355      0.00000
     14       1.9347      0.00000

 k-point   102 :       0.1111    0.3333    0.1875
  band No.  band energies     occupation 
      1     -25.6421      2.00000
      2     -21.7932      2.00000
      3     -16.7189      2.00000
      4     -12.9549      2.00000
      5     -11.7662      2.00000
      6     -10.9571      2.00000
      7      -8.9530      2.00000
      8      -8.2065      2.00000
      9      -5.0817      2.00000
     10      -4.1933      2.00000
     11       0.8450      0.00000
     12       0.9507      0.00000
     13       1.9167      0.00000
     14       2.1084      0.00000

 k-point   103 :       0.1481    0.3333    0.1875
  band No.  band energies     occupation 
      1     -25.4574      2.00000
      2     -21.6356      2.00000
      3     -16.6216      2.00000
      4     -12.7888      2.00000
      5     -11.7165      2.00000
      6     -11.6281      2.00000
      7      -9.1840      2.00000
      8      -8.6753      2.00000
      9      -5.0467      2.00000
     10      -4.1755      2.00000
     11       1.0646      0.00000
     12       1.1016      0.00000
     13       2.1682      0.00000
     14       2.3125      0.00000

 k-point   104 :       0.1852    0.3333    0.1875
  band No.  band energies     occupation 
      1     -25.2210      2.00000
      2     -21.4382      2.00000
      3     -16.5224      2.00000
      4     -12.6559      2.00000
      5     -12.2496      2.00000
      6     -11.7201      2.00000
      7      -9.6481      2.00000
      8      -8.9464      2.00000
      9      -5.0233      2.00000
     10      -4.1780      2.00000
     11       1.2437      0.00000
     12       1.3409      0.00000
     13       2.2368      0.00000
     14       2.5000      0.00000

 k-point   105 :       0.2222    0.3333    0.1875
  band No.  band energies     occupation 
      1     -24.9336      2.00000
      2     -21.2067      2.00000
      3     -16.4553      2.00000
      4     -13.0857      2.00000
      5     -12.2165      2.00000
      6     -11.8788      2.00000
      7     -10.1057      2.00000
      8      -9.1340      2.00000
      9      -5.0213      2.00000
     10      -4.2112      2.00000
     11       1.3051      0.00000
     12       1.6715      0.00000
     13       2.2123      0.00000
     14       2.8964      0.00000

 k-point   106 :       0.2593    0.3333    0.1875
  band No.  band energies     occupation 
      1     -24.5966      2.00000
      2     -20.9516      2.00000
      3     -16.4791      2.00000
      4     -13.5899      2.00000
      5     -12.2942      2.00000
      6     -11.9261      2.00000
      7     -10.3729      2.00000
      8      -9.3061      2.00000
      9      -5.0514      2.00000
     10      -4.2845      2.00000
     11       1.2721      0.00000
     12       2.0525      0.00000
     13       2.3802      0.00000
     14       3.3661      0.00000

 k-point   107 :       0.2963    0.3333    0.1875
  band No.  band energies     occupation 
      1     -24.2118      2.00000
      2     -20.6926      2.00000
      3     -16.6547      2.00000
      4     -13.8695      2.00000
      5     -12.9125      2.00000
      6     -11.5865      2.00000
      7     -10.5222      2.00000
      8      -9.4364      2.00000
      9      -5.1212      2.00000
     10      -4.4038      2.00000
     11       1.2433      0.00000
     12       2.4771      0.00000
     13       2.6730      0.00000
     14       3.9074      0.00000

 k-point   108 :       0.3333    0.3333    0.1875
  band No.  band energies     occupation 
      1     -23.7816      2.00000
      2     -20.4684      2.00000
      3     -16.9562      2.00000
      4     -13.8899      2.00000
      5     -13.6158      2.00000
      6     -11.2172      2.00000
      7     -10.7141      2.00000
      8      -9.4796      2.00000
      9      -5.2294      2.00000
     10      -4.5691      2.00000
     11       1.2939      0.00000
     12       2.9320      0.00000
     13       3.0307      0.00000
     14       4.5167      0.00000

 k-point   109 :       0.3704    0.3333    0.1875
  band No.  band energies     occupation 
      1     -23.3097      2.00000
      2     -20.3503      2.00000
      3     -17.2403      2.00000
      4     -14.3355      2.00000
      5     -13.7163      2.00000
      6     -11.0079      2.00000
      7     -10.8322      2.00000
      8      -9.4485      2.00000
      9      -5.3590      2.00000
     10      -4.7726      2.00000
     11       1.4542      0.00000
     12       3.3819      0.00000
     13       3.4281      0.00000
     14       4.9378      0.00000

 k-point   110 :       0.4074    0.3333    0.1875
  band No.  band energies     occupation 
      1     -22.8018      2.00000
      2     -20.4297      2.00000
      3     -17.3390      2.00000
      4     -15.0372      2.00000
      5     -13.4235      2.00000
      6     -11.3792      2.00000
      7     -10.4482      2.00000
      8      -9.4112      2.00000
      9      -5.4766      2.00000
     10      -4.9974      2.00000
     11       1.7299      0.00000
     12       3.6952      0.00000
     13       3.8540      0.00000
     14       4.9428      0.00000

 k-point   111 :       0.4444    0.3333    0.1875
  band No.  band energies     occupation 
      1     -22.2670      2.00000
      2     -20.7340      2.00000
      3     -17.1792      2.00000
      4     -15.6985      2.00000
      5     -13.0593      2.00000
      6     -11.7934      2.00000
      7     -10.0876      2.00000
      8      -9.4333      2.00000
      9      -5.5399      2.00000
     10      -5.2180      2.00000
     11       2.1120      0.00000
     12       3.5620      0.00000
     13       4.2975      0.00000
     14       4.9720      0.00000

 k-point   112 :       0.4815    0.3333    0.1875
  band No.  band energies     occupation 
      1     -21.7211      2.00000
      2     -21.1925      2.00000
      3     -16.8082      2.00000
      4     -16.2985      2.00000
      5     -12.6527      2.00000
      6     -12.2246      2.00000
      7      -9.7792      2.00000
      8      -9.5540      2.00000
      9      -5.5167      2.00000
     10      -5.4023      2.00000
     11       2.5799      0.00000
     12       3.0954      0.00000
     13       4.7300      0.00000
     14       5.0337      0.00000

 k-point   113 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.6972      2.00000
      2     -22.5372      2.00000
      3     -16.2585      2.00000
      4     -12.8224      2.00000
      5     -12.2586      2.00000
      6      -9.7018      2.00000
      7      -8.8390      2.00000
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      9      -5.3831      2.00000
     10      -4.4776      2.00000
     11       0.7408      0.00000
     12       0.9320      0.00000
     13       1.8405      0.00000
     14       2.0322      0.00000

 k-point   114 :       0.0370    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.6707      2.00000
      2     -22.5132      2.00000
      3     -16.2430      2.00000
      4     -12.7983      2.00000
      5     -12.2454      2.00000
      6      -9.8394      2.00000
      7      -8.8525      2.00000
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     10      -4.4678      2.00000
     11       0.7757      0.00000
     12       0.9581      0.00000
     13       1.8768      0.00000
     14       2.0771      0.00000

 k-point   115 :       0.0741    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5914      2.00000
      2     -22.4417      2.00000
      3     -16.1984      2.00000
      4     -12.7267      2.00000
      5     -12.2086      2.00000
      6     -10.2236      2.00000
      7      -8.9025      2.00000
      8      -7.9696      2.00000
      9      -5.3191      2.00000
     10      -4.4436      2.00000
     11       0.8773      0.00000
     12       1.0333      0.00000
     13       1.9850      0.00000
     14       2.1926      0.00000

 k-point   116 :       0.1111    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.4596      2.00000
      2     -22.3234      2.00000
      3     -16.1299      2.00000
      4     -12.6116      2.00000
      5     -12.1578      2.00000
      6     -10.7837      2.00000
      7      -9.0392      2.00000
      8      -8.4005      2.00000
      9      -5.2595      2.00000
     10      -4.4158      2.00000
     11       1.0407      0.00000
     12       1.1477      0.00000
     13       2.1636      0.00000
     14       2.3751      0.00000

 k-point   117 :       0.1481    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.2756      2.00000
      2     -22.1599      2.00000
      3     -16.0494      2.00000
      4     -12.4691      2.00000
      5     -12.1156      2.00000
      6     -11.4255      2.00000
      7      -9.4009      2.00000
      8      -8.7144      2.00000
      9      -5.1977      2.00000
     10      -4.3961      2.00000
     11       1.2630      0.00000
     12       1.2807      0.00000
     13       2.4054      0.00000
     14       2.6274      0.00000

 k-point   118 :       0.1852    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.0402      2.00000
      2     -21.9537      2.00000
      3     -15.9801      2.00000
      4     -12.4412      2.00000
      5     -12.1333      2.00000
      6     -11.9290      2.00000
      7      -9.9264      2.00000
      8      -8.8819      2.00000
      9      -5.1444      2.00000
     10      -4.3955      2.00000
     11       1.3902      0.00000
     12       1.5416      0.00000
     13       2.5517      0.00000
     14       2.7755      0.00000

 k-point   119 :       0.2222    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.7543      2.00000
      2     -21.7091      2.00000
      3     -15.9675      2.00000
      4     -12.8824      2.00000
      5     -12.3123      2.00000
      6     -11.8548      2.00000
      7     -10.3705      2.00000
      8      -9.0223      2.00000
      9      -5.1112      2.00000
     10      -4.4246      2.00000
     11       1.4211      0.00000
     12       1.8728      0.00000
     13       2.5773      0.00000
     14       3.1552      0.00000

 k-point   120 :       0.2593    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.4192      2.00000
      2     -21.4339      2.00000
      3     -16.0844      2.00000
      4     -13.3076      2.00000
      5     -12.7416      2.00000
      6     -11.5868      2.00000
      7     -10.5988      2.00000
      8      -9.1671      2.00000
      9      -5.1111      2.00000
     10      -4.4929      2.00000
     11       1.3835      0.00000
     12       2.2501      0.00000
     13       2.7377      0.00000
     14       3.6200      0.00000

 k-point   121 :       0.2963    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.0369      2.00000
      2     -21.1420      2.00000
      3     -16.3840      2.00000
      4     -13.4970      2.00000
      5     -13.3641      2.00000
      6     -11.2679      2.00000
      7     -10.6730      2.00000
      8      -9.3045      2.00000
      9      -5.1545      2.00000
     10      -4.6064      2.00000
     11       1.3591      0.00000
     12       2.6631      0.00000
     13       2.9878      0.00000
     14       4.1548      0.00000

 k-point   122 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.6103      2.00000
      2     -20.8604      2.00000
      3     -16.8134      2.00000
      4     -14.0692      2.00000
      5     -13.4528      2.00000
      6     -10.9216      2.00000
      7     -10.7375      2.00000
      8      -9.3990      2.00000
      9      -5.2435      2.00000
     10      -4.7646      2.00000
     11       1.4129      0.00000
     12       3.0920      0.00000
     13       3.2671      0.00000
     14       4.5798      0.00000

 k-point   123 :       0.3704    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1437      2.00000
      2     -20.6428      2.00000
      3     -17.2352      2.00000
      4     -14.7898      2.00000
      5     -13.2515      2.00000
      6     -10.8895      2.00000
      7     -10.5640      2.00000
      8      -9.4228      2.00000
      9      -5.3657      2.00000
     10      -4.9583      2.00000
     11       1.5731      0.00000
     12       3.4898      0.00000
     13       3.5492      0.00000
     14       4.8776      0.00000

 k-point   124 :       0.4074    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.6440      2.00000
      2     -20.5787      2.00000
      3     -17.4944      2.00000
      4     -15.4897      2.00000
      5     -12.9572      2.00000
      6     -11.1464      2.00000
      7     -10.2139      2.00000
      8      -9.4018      2.00000
      9      -5.4920      2.00000
     10      -5.1686      2.00000
     11       1.8444      0.00000
     12       3.7178      0.00000
     13       3.8410      0.00000
     14       4.9726      0.00000

 k-point   125 :       0.4444    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.1228      2.00000
      2     -20.7462      2.00000
      3     -17.4771      2.00000
      4     -16.1438      2.00000
      5     -12.6090      2.00000
      6     -11.4774      2.00000
      7      -9.8958      2.00000
      8      -9.3994      2.00000
      9      -5.5814      2.00000
     10      -5.3673      2.00000
     11       2.2154      0.00000
     12       3.5642      0.00000
     13       4.1598      0.00000
     14       5.0083      0.00000

 k-point   126 :       0.4815    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.6008      2.00000
      2     -21.1179      2.00000
      3     -17.1926      2.00000
      4     -16.7251      2.00000
      5     -12.2324      2.00000
      6     -11.8481      2.00000
      7      -9.6391      2.00000
      8      -9.4706      2.00000
      9      -5.5960      2.00000
     10      -5.5202      2.00000
     11       2.6623      0.00000
     12       3.1426      0.00000
     13       4.5085      0.00000
     14       4.8500      0.00000

 k-point   127 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -25.6972      2.00000
      2     -22.5372      2.00000
      3     -16.2585      2.00000
      4     -12.8224      2.00000
      5     -12.2586      2.00000
      6      -9.7018      2.00000
      7      -8.8390      2.00000
      8      -7.5114      2.00000
      9      -5.3831      2.00000
     10      -4.4775      2.00000
     11       0.7407      0.00000
     12       0.9320      0.00000
     13       1.8410      0.00000
     14       2.0273      0.00000

 k-point   128 :       0.0370    0.3333    0.2500
  band No.  band energies     occupation 
      1     -25.6707      2.00000
      2     -22.5132      2.00000
      3     -16.2430      2.00000
      4     -12.7983      2.00000
      5     -12.2454      2.00000
      6      -9.8394      2.00000
      7      -8.8525      2.00000
      8      -7.6352      2.00000
      9      -5.3652      2.00000
     10      -4.4678      2.00000
     11       0.7757      0.00000
     12       0.9581      0.00000
     13       1.8780      0.00000
     14       2.0657      0.00000

 k-point   129 :       0.0741    0.3333    0.2500
  band No.  band energies     occupation 
      1     -25.5914      2.00000
      2     -22.4417      2.00000
      3     -16.1984      2.00000
      4     -12.7267      2.00000
      5     -12.2086      2.00000
      6     -10.2236      2.00000
      7      -8.9025      2.00000
      8      -7.9696      2.00000
      9      -5.3192      2.00000
     10      -4.4436      2.00000
     11       0.8773      0.00000
     12       1.0333      0.00000
     13       1.9875      0.00000
     14       2.1742      0.00000

 k-point   130 :       0.1111    0.3333    0.2500
  band No.  band energies     occupation 
      1     -25.4596      2.00000
      2     -22.3234      2.00000
      3     -16.1299      2.00000
      4     -12.6116      2.00000
      5     -12.1578      2.00000
      6     -10.7837      2.00000
      7      -9.0392      2.00000
      8      -8.4005      2.00000
      9      -5.2595      2.00000
     10      -4.4158      2.00000
     11       1.0407      0.00000
     12       1.1477      0.00000
     13       2.1685      0.00000
     14       2.3458      0.00000

 k-point   131 :       0.1481    0.3333    0.2500
  band No.  band energies     occupation 
      1     -25.2756      2.00000
      2     -22.1599      2.00000
      3     -16.0494      2.00000
      4     -12.4691      2.00000
      5     -12.1156      2.00000
      6     -11.4255      2.00000
      7      -9.4009      2.00000
      8      -8.7144      2.00000
      9      -5.1977      2.00000
     10      -4.3961      2.00000
     11       1.2630      0.00000
     12       1.2807      0.00000
     13       2.4186      0.00000
     14       2.5456      0.00000

 k-point   132 :       0.1852    0.3333    0.2500
  band No.  band energies     occupation 
      1     -25.0402      2.00000
      2     -21.9537      2.00000
      3     -15.9801      2.00000
      4     -12.4412      2.00000
      5     -12.1333      2.00000
      6     -11.9290      2.00000
      7      -9.9264      2.00000
      8      -8.8819      2.00000
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     10      -4.3955      2.00000
     11       1.3902      0.00000
     12       1.5416      0.00000
     13       2.5554      0.00000
     14       2.7566      0.00000

 k-point   133 :       0.2222    0.3333    0.2500
  band No.  band energies     occupation 
      1     -24.7543      2.00000
      2     -21.7091      2.00000
      3     -15.9675      2.00000
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      5     -12.3123      2.00000
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     10      -4.4246      2.00000
     11       1.4211      0.00000
     12       1.8728      0.00000
     13       2.5775      0.00000
     14       3.1508      0.00000

 k-point   134 :       0.2593    0.3333    0.2500
  band No.  band energies     occupation 
      1     -24.4192      2.00000
      2     -21.4339      2.00000
      3     -16.0844      2.00000
      4     -13.3076      2.00000
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     10      -4.4929      2.00000
     11       1.3835      0.00000
     12       2.2501      0.00000
     13       2.7378      0.00000
     14       3.6196      0.00000

 k-point   135 :       0.2963    0.3333    0.2500
  band No.  band energies     occupation 
      1     -24.0369      2.00000
      2     -21.1420      2.00000
      3     -16.3840      2.00000
      4     -13.4970      2.00000
      5     -13.3641      2.00000
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     10      -4.6064      2.00000
     11       1.3591      0.00000
     12       2.6631      0.00000
     13       2.9878      0.00000
     14       4.1580      0.00000

 k-point   136 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -23.6103      2.00000
      2     -20.8604      2.00000
      3     -16.8134      2.00000
      4     -14.0692      2.00000
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     10      -4.7646      2.00000
     11       1.4129      0.00000
     12       3.0920      0.00000
     13       3.2671      0.00000
     14       4.5806      0.00000

 k-point   137 :       0.3704    0.3333    0.2500
  band No.  band energies     occupation 
      1     -23.1437      2.00000
      2     -20.6428      2.00000
      3     -17.2352      2.00000
      4     -14.7898      2.00000
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     10      -4.9583      2.00000
     11       1.5731      0.00000
     12       3.4898      0.00000
     13       3.5492      0.00000
     14       4.8776      0.00000

 k-point   138 :       0.4074    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.6440      2.00000
      2     -20.5787      2.00000
      3     -17.4944      2.00000
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     10      -5.1686      2.00000
     11       1.8444      0.00000
     12       3.7178      0.00000
     13       3.8410      0.00000
     14       4.9726      0.00000

 k-point   139 :       0.4444    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.1228      2.00000
      2     -20.7462      2.00000
      3     -17.4771      2.00000
      4     -16.1438      2.00000
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     10      -5.3673      2.00000
     11       2.2153      0.00000
     12       3.5642      0.00000
     13       4.1598      0.00000
     14       5.0083      0.00000

 k-point   140 :       0.4815    0.3333    0.2500
  band No.  band energies     occupation 
      1     -21.6008      2.00000
      2     -21.1179      2.00000
      3     -17.1926      2.00000
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     10      -5.5202      2.00000
     11       2.6623      0.00000
     12       3.1426      0.00000
     13       4.5085      0.00000
     14       4.8500      0.00000

 k-point   141 :       0.0000    0.0000    0.3125
  band No.  band energies     occupation 
      1     -25.4624      2.00000
      2     -23.0656      2.00000
      3     -15.6660      2.00000
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     10      -4.7340      2.00000
     11       0.9961      0.00000
     12       1.2278      0.00000
     13       2.1638      0.00000
     14       2.3015      0.00000

 k-point   142 :       0.0370    0.0000    0.3125
  band No.  band energies     occupation 
      1     -25.4361      2.00000
      2     -23.0411      2.00000
      3     -15.6518      2.00000
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     10      -4.7240      2.00000
     11       1.0317      0.00000
     12       1.2525      0.00000
     13       2.2003      0.00000
     14       2.3794      0.00000

 k-point   143 :       0.0741    0.0000    0.3125
  band No.  band energies     occupation 
      1     -25.3572      2.00000
      2     -22.9678      2.00000
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     10      -4.6988      2.00000
     11       1.1350      0.00000
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     13       2.3088      0.00000
     14       2.5099      0.00000

 k-point   144 :       0.1111    0.0000    0.3125
  band No.  band energies     occupation 
      1     -25.2261      2.00000
      2     -22.8463      2.00000
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     10      -4.6688      2.00000
     11       1.3004      0.00000
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     13       2.4868      0.00000
     14       2.6948      0.00000

 k-point   145 :       0.1481    0.0000    0.3125
  band No.  band energies     occupation 
      1     -25.0431      2.00000
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     10      -4.6453      2.00000
     11       1.5244      0.00000
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     13       2.7251      0.00000
     14       2.9476      0.00000

 k-point   146 :       0.1852    0.0000    0.3125
  band No.  band energies     occupation 
      1     -24.8091      2.00000
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     10      -4.6391      2.00000
     11       1.6098      0.00000
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     13       2.8996      0.00000
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 k-point   147 :       0.2222    0.0000    0.3125
  band No.  band energies     occupation 
      1     -24.5250      2.00000
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     10      -4.6610      2.00000
     11       1.6084      0.00000
     12       2.1306      0.00000
     13       2.9627      0.00000
     14       3.4854      0.00000

 k-point   148 :       0.2593    0.0000    0.3125
  band No.  band energies     occupation 
      1     -24.1925      2.00000
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     11       1.5527      0.00000
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     13       3.1065      0.00000
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 k-point   149 :       0.2963    0.0000    0.3125
  band No.  band energies     occupation 
      1     -23.8138      2.00000
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     11       1.5146      0.00000
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     13       3.2897      0.00000
     14       4.4605      0.00000

 k-point   150 :       0.3333    0.0000    0.3125
  band No.  band energies     occupation 
      1     -23.3922      2.00000
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     11       1.5507      0.00000
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     13       3.4533      0.00000
     14       4.6164      0.00000

 k-point   151 :       0.3704    0.0000    0.3125
  band No.  band energies     occupation 
      1     -22.9332      2.00000
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     11       1.6866      0.00000
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 k-point   152 :       0.4074    0.0000    0.3125
  band No.  band energies     occupation 
      1     -22.4453      2.00000
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     11       1.9242      0.00000
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     13       3.7666      0.00000
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 k-point   153 :       0.4444    0.0000    0.3125
  band No.  band energies     occupation 
      1     -21.9442      2.00000
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     11       2.2488      0.00000
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     13       3.9945      0.00000
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 k-point   154 :       0.4815    0.0000    0.3125
  band No.  band energies     occupation 
      1     -21.4591      2.00000
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     11       2.6324      0.00000
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     13       4.2909      0.00000
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 k-point   155 :       0.0000    0.3333    0.3125
  band No.  band energies     occupation 
      1     -25.4624      2.00000
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     11       0.9961      0.00000
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     13       2.1631      0.00000
     14       2.3209      0.00000

 k-point   156 :       0.0370    0.3333    0.3125
  band No.  band energies     occupation 
      1     -25.4361      2.00000
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      3     -15.6518      2.00000
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     11       1.0317      0.00000
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     13       2.2015      0.00000
     14       2.3719      0.00000

 k-point   157 :       0.0741    0.3333    0.3125
  band No.  band energies     occupation 
      1     -25.3572      2.00000
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      3     -15.6111      2.00000
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     10      -4.6988      2.00000
     11       1.1350      0.00000
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     13       2.3120      0.00000
     14       2.4863      0.00000

 k-point   158 :       0.1111    0.3333    0.3125
  band No.  band energies     occupation 
      1     -25.2261      2.00000
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      3     -15.5507      2.00000
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     10      -4.6688      2.00000
     11       1.3004      0.00000
     12       1.4247      0.00000
     13       2.4931      0.00000
     14       2.6573      0.00000

 k-point   159 :       0.1481    0.3333    0.3125
  band No.  band energies     occupation 
      1     -25.0431      2.00000
      2     -22.6779      2.00000
      3     -15.4851      2.00000
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      5     -12.0788      2.00000
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     10      -4.6453      2.00000
     11       1.5244      0.00000
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     13       2.7415      0.00000
     14       2.8526      0.00000

 k-point   160 :       0.1852    0.3333    0.3125
  band No.  band energies     occupation 
      1     -24.8091      2.00000
      2     -22.4646      2.00000
      3     -15.4443      2.00000
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      5     -12.1994      2.00000
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     10      -4.6391      2.00000
     11       1.6098      0.00000
     12       1.8033      0.00000
     13       2.9056      0.00000
     14       3.0844      0.00000

 k-point   161 :       0.2222    0.3333    0.3125
  band No.  band energies     occupation 
      1     -24.5250      2.00000
      2     -22.2098      2.00000
      3     -15.4857      2.00000
      4     -12.7615      2.00000
      5     -12.6406      2.00000
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      7     -10.6871      2.00000
      8      -9.0021      2.00000
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     10      -4.6610      2.00000
     11       1.6084      0.00000
     12       2.1306      0.00000
     13       2.9630      0.00000
     14       3.4765      0.00000

 k-point   162 :       0.2593    0.3333    0.3125
  band No.  band energies     occupation 
      1     -24.1925      2.00000
      2     -21.9191      2.00000
      3     -15.6909      2.00000
      4     -13.1948      2.00000
      5     -12.9890      2.00000
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     10      -4.7206      2.00000
     11       1.5527      0.00000
     12       2.4950      0.00000
     13       3.1066      0.00000
     14       3.9418      0.00000

 k-point   163 :       0.2963    0.3333    0.3125
  band No.  band energies     occupation 
      1     -23.8138      2.00000
      2     -21.6023      2.00000
      3     -16.0934      2.00000
      4     -13.8172      2.00000
      5     -13.1010      2.00000
      6     -10.9224      2.00000
      7     -10.8693      2.00000
      8      -9.2053      2.00000
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     10      -4.8237      2.00000
     11       1.5146      0.00000
     12       2.8752      0.00000
     13       3.2897      0.00000
     14       4.4372      0.00000

 k-point   164 :       0.3333    0.3333    0.3125
  band No.  band energies     occupation 
      1     -23.3922      2.00000
      2     -21.2784      2.00000
      3     -16.6173      2.00000
      4     -14.5214      2.00000
      5     -13.0107      2.00000
      6     -10.8972      2.00000
      7     -10.5591      2.00000
      8      -9.3024      2.00000
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     10      -4.9690      2.00000
     11       1.5507      0.00000
     12       3.2332      0.00000
     13       3.4533      0.00000
     14       4.6159      0.00000

 k-point   165 :       0.3704    0.3333    0.3125
  band No.  band energies     occupation 
      1     -22.9332      2.00000
      2     -20.9845      2.00000
      3     -17.1415      2.00000
      4     -15.2399      2.00000
      5     -12.7953      2.00000
      6     -10.9147      2.00000
      7     -10.2444      2.00000
      8      -9.3634      2.00000
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     10      -5.1457      2.00000
     11       1.6866      0.00000
     12       3.4993      0.00000
     13       3.5978      0.00000
     14       4.7384      0.00000

 k-point   166 :       0.4074    0.3333    0.3125
  band No.  band energies     occupation 
      1     -22.4453      2.00000
      2     -20.7919      2.00000
      3     -17.5401      2.00000
      4     -15.9340      2.00000
      5     -12.5094      2.00000
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      7      -9.9462      2.00000
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      9      -5.4965      2.00000
     10      -5.3324      2.00000
     11       1.9242      0.00000
     12       3.5652      0.00000
     13       3.7666      0.00000
     14       4.8549      0.00000

 k-point   167 :       0.4444    0.3333    0.3125
  band No.  band energies     occupation 
      1     -21.9442      2.00000
      2     -20.7998      2.00000
      3     -17.6853      2.00000
      4     -16.5738      2.00000
      5     -12.1867      2.00000
      6     -11.2439      2.00000
      7      -9.6899      2.00000
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      9      -5.5984      2.00000
     10      -5.4986      2.00000
     11       2.2488      0.00000
     12       3.3792      0.00000
     13       3.9945      0.00000
     14       4.8793      0.00000

 k-point   168 :       0.4815    0.3333    0.3125
  band No.  band energies     occupation 
      1     -21.4591      2.00000
      2     -21.0468      2.00000
      3     -17.5241      2.00000
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      5     -11.8521      2.00000
      6     -11.5289      2.00000
      7      -9.5018      2.00000
      8      -9.3982      2.00000
      9      -5.6447      2.00000
     10      -5.6110      2.00000
     11       2.6324      0.00000
     12       3.0320      0.00000
     13       4.2909      0.00000
     14       4.6291      0.00000

 k-point   169 :       0.0000    0.0000    0.3750
  band No.  band energies     occupation 
      1     -25.1773      2.00000
      2     -23.5682      2.00000
      3     -15.1059      2.00000
      4     -13.1349      2.00000
      5     -11.7867      2.00000
      6      -9.3626      2.00000
      7      -9.2813      2.00000
      8      -8.1154      2.00000
      9      -5.6628      2.00000
     10      -5.0024      2.00000
     11       1.3134      0.00000
     12       1.6004      0.00000
     13       2.5081      0.00000
     14       2.5477      0.00000

 k-point   170 :       0.0370    0.0000    0.3750
  band No.  band energies     occupation 
      1     -25.1512      2.00000
      2     -23.5432      2.00000
      3     -15.0925      2.00000
      4     -13.1221      2.00000
      5     -11.7694      2.00000
      6      -9.4128      2.00000
      7      -9.3743      2.00000
      8      -8.2329      2.00000
      9      -5.6437      2.00000
     10      -4.9918      2.00000
     11       1.3500      0.00000
     12       1.6235      0.00000
     13       2.5891      0.00000
     14       2.6448      0.00000

 k-point   171 :       0.0741    0.0000    0.3750
  band No.  band energies     occupation 
      1     -25.0728      2.00000
      2     -23.4684      2.00000
      3     -15.0544      2.00000
      4     -13.0865      2.00000
      5     -11.7207      2.00000
      6      -9.7765      2.00000
      7      -9.4295      2.00000
      8      -8.5367      2.00000
      9      -5.5932      2.00000
     10      -4.9645      2.00000
     11       1.4550      0.00000
     12       1.6877      0.00000
     13       2.7029      0.00000
     14       2.8905      0.00000

 k-point   172 :       0.1111    0.0000    0.3750
  band No.  band energies     occupation 
      1     -24.9425      2.00000
      2     -23.3444      2.00000
      3     -14.9997      2.00000
      4     -13.0383      2.00000
      5     -11.6569      2.00000
      6     -10.2888      2.00000
      7      -9.6242      2.00000
      8      -8.8648      2.00000
      9      -5.5238      2.00000
     10      -4.9305      2.00000
     11       1.6216      0.00000
     12       1.7779      0.00000
     13       2.8825      0.00000
     14       3.0845      0.00000

 k-point   173 :       0.1481    0.0000    0.3750
  band No.  band energies     occupation 
      1     -24.7608      2.00000
      2     -23.1721      2.00000
      3     -14.9458      2.00000
      4     -13.0012      2.00000
      5     -11.6525      2.00000
      6     -10.7938      2.00000
      7     -10.0652      2.00000
      8      -9.0298      2.00000
      9      -5.4468      2.00000
     10      -4.9008      2.00000
     11       1.8449      0.00000
     12       1.8670      0.00000
     13       3.1191      0.00000
     14       3.3363      0.00000

 k-point   174 :       0.1852    0.0000    0.3750
  band No.  band energies     occupation 
      1     -24.5286      2.00000
      2     -22.9531      2.00000
      3     -14.9292      2.00000
      4     -13.0276      2.00000
      5     -11.9290      2.00000
      6     -10.9827      2.00000
      7     -10.6028      2.00000
      8      -9.0867      2.00000
      9      -5.3725      2.00000
     10      -4.8860      2.00000
     11       1.9130      0.00000
     12       2.1188      0.00000
     13       3.2877      0.00000
     14       3.5016      0.00000

 k-point   175 :       0.2222    0.0000    0.3750
  band No.  band energies     occupation 
      1     -24.2470      2.00000
      2     -22.6902      2.00000
      3     -15.0188      2.00000
      4     -13.2147      2.00000
      5     -12.3651      2.00000
      6     -11.0310      2.00000
      7     -10.8723      2.00000
      8      -9.1179      2.00000
      9      -5.3121      2.00000
     10      -4.8970      2.00000
     11       1.8843      0.00000
     12       2.4304      0.00000
     13       3.3640      0.00000
     14       3.9390      0.00000

 k-point   176 :       0.2593    0.0000    0.3750
  band No.  band energies     occupation 
      1     -23.9179      2.00000
      2     -22.3875      2.00000
      3     -15.2994      2.00000
      4     -13.6422      2.00000
      5     -12.6506      2.00000
      6     -11.2276      2.00000
      7     -10.6657      2.00000
      8      -9.1520      2.00000
      9      -5.2778      2.00000
     10      -4.9430      2.00000
     11       1.8067      0.00000
     12       2.7508      0.00000
     13       3.4826      0.00000
     14       4.0079      0.00000

 k-point   177 :       0.2963    0.0000    0.3750
  band No.  band energies     occupation 
      1     -23.5439      2.00000
      2     -22.0523      2.00000
      3     -15.7801      2.00000
      4     -14.2580      2.00000
      5     -12.7048      2.00000
      6     -11.2312      2.00000
      7     -10.4217      2.00000
      8      -9.1981      2.00000
      9      -5.2798      2.00000
     10      -5.0297      2.00000
     11       1.7430      0.00000
     12       3.0249      0.00000
     13       3.5954      0.00000
     14       4.1119      0.00000

 k-point   178 :       0.3333    0.0000    0.3750
  band No.  band energies     occupation 
      1     -23.1292      2.00000
      2     -21.6976      2.00000
      3     -16.3707      2.00000
      4     -14.9568      2.00000
      5     -12.5859      2.00000
      6     -11.1500      2.00000
      7     -10.1635      2.00000
      8      -9.2538      2.00000
      9      -5.3231      2.00000
     10      -5.1546      2.00000
     11       1.7416      0.00000
     12       3.1948      0.00000
     13       3.6602      0.00000
     14       4.3285      0.00000

 k-point   179 :       0.3704    0.0000    0.3750
  band No.  band energies     occupation 
      1     -22.6805      2.00000
      2     -21.3489      2.00000
      3     -16.9667      2.00000
      4     -15.6686      2.00000
      5     -12.3681      2.00000
      6     -11.0691      2.00000
      7      -9.9105      2.00000
      8      -9.3060      2.00000
      9      -5.4030      2.00000
     10      -5.3055      2.00000
     11       1.8229      0.00000
     12       3.2503      0.00000
     13       3.7109      0.00000
     14       4.5663      0.00000

 k-point   180 :       0.4074    0.0000    0.3750
  band No.  band energies     occupation 
      1     -22.2095      2.00000
      2     -21.0567      2.00000
      3     -17.4713      2.00000
      4     -16.3507      2.00000
      5     -12.1001      2.00000
      6     -11.0500      2.00000
      7      -9.6841      2.00000
      8      -9.3368      2.00000
      9      -5.5038      2.00000
     10      -5.4593      2.00000
     11       1.9847      0.00000
     12       3.1879      0.00000
     13       3.8096      0.00000
     14       4.7119      0.00000

 k-point   181 :       0.4444    0.0000    0.3750
  band No.  band energies     occupation 
      1     -21.7379      2.00000
      2     -20.9107      2.00000
      3     -17.7713      2.00000
      4     -16.9661      2.00000
      5     -11.8142      2.00000
      6     -11.1269      2.00000
      7      -9.5068      2.00000
      8      -9.3426      2.00000
      9      -5.5996      2.00000
     10      -5.5861      2.00000
     11       2.2103      0.00000
     12       3.0090      0.00000
     13       3.9950      0.00000
     14       4.7427      0.00000

 k-point   182 :       0.4815    0.0000    0.3750
  band No.  band energies     occupation 
      1     -21.3084      2.00000
      2     -21.0000      2.00000
      3     -17.7656      2.00000
      4     -17.4649      2.00000
      5     -11.5374      2.00000
      6     -11.2980      2.00000
      7      -9.3952      2.00000
      8      -9.3490      2.00000
      9      -5.6593      2.00000
     10      -5.6574      2.00000
     11       2.4761      0.00000
     12       2.7548      0.00000
     13       4.2677      0.00000
     14       4.5687      0.00000

 k-point   183 :       0.0000    0.3333    0.3750
  band No.  band energies     occupation 
      1     -25.1773      2.00000
      2     -23.5682      2.00000
      3     -15.1059      2.00000
      4     -13.1349      2.00000
      5     -11.7867      2.00000
      6      -9.3626      2.00000
      7      -9.2813      2.00000
      8      -8.1155      2.00000
      9      -5.6628      2.00000
     10      -5.0024      2.00000
     11       1.3134      0.00000
     12       1.6004      0.00000
     13       2.5024      0.00000
     14       2.5739      0.00000

 k-point   184 :       0.0370    0.3333    0.3750
  band No.  band energies     occupation 
      1     -25.1512      2.00000
      2     -23.5432      2.00000
      3     -15.0925      2.00000
      4     -13.1221      2.00000
      5     -11.7694      2.00000
      6      -9.4128      2.00000
      7      -9.3743      2.00000
      8      -8.2328      2.00000
      9      -5.6437      2.00000
     10      -4.9918      2.00000
     11       1.3500      0.00000
     12       1.6236      0.00000
     13       2.5877      0.00000
     14       2.6667      0.00000

 k-point   185 :       0.0741    0.3333    0.3750
  band No.  band energies     occupation 
      1     -25.0728      2.00000
      2     -23.4684      2.00000
      3     -15.0544      2.00000
      4     -13.0865      2.00000
      5     -11.7207      2.00000
      6      -9.7765      2.00000
      7      -9.4295      2.00000
      8      -8.5367      2.00000
      9      -5.5932      2.00000
     10      -4.9645      2.00000
     11       1.4550      0.00000
     12       1.6877      0.00000
     13       2.7076      0.00000
     14       2.8463      0.00000

 k-point   186 :       0.1111    0.3333    0.3750
  band No.  band energies     occupation 
      1     -24.9425      2.00000
      2     -23.3444      2.00000
      3     -14.9997      2.00000
      4     -13.0383      2.00000
      5     -11.6569      2.00000
      6     -10.2888      2.00000
      7      -9.6242      2.00000
      8      -8.8648      2.00000
      9      -5.5238      2.00000
     10      -4.9305      2.00000
     11       1.6216      0.00000
     12       1.7779      0.00000
     13       2.8898      0.00000
     14       3.0344      0.00000

 k-point   187 :       0.1481    0.3333    0.3750
  band No.  band energies     occupation 
      1     -24.7608      2.00000
      2     -23.1721      2.00000
      3     -14.9458      2.00000
      4     -13.0012      2.00000
      5     -11.6525      2.00000
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     10      -4.9008      2.00000
     11       1.8449      0.00000
     12       1.8670      0.00000
     13       3.1368      0.00000
     14       3.2282      0.00000

 k-point   188 :       0.1852    0.3333    0.3750
  band No.  band energies     occupation 
      1     -24.5286      2.00000
      2     -22.9531      2.00000
      3     -14.9292      2.00000
      4     -13.0276      2.00000
      5     -11.9290      2.00000
      6     -10.9827      2.00000
      7     -10.6028      2.00000
      8      -9.0867      2.00000
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     10      -4.8860      2.00000
     11       1.9130      0.00000
     12       2.1188      0.00000
     13       3.2925      0.00000
     14       3.4786      0.00000

 k-point   189 :       0.2222    0.3333    0.3750
  band No.  band energies     occupation 
      1     -24.2470      2.00000
      2     -22.6902      2.00000
      3     -15.0188      2.00000
      4     -13.2147      2.00000
      5     -12.3651      2.00000
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      8      -9.1179      2.00000
      9      -5.3121      2.00000
     10      -4.8970      2.00000
     11       1.8843      0.00000
     12       2.4304      0.00000
     13       3.3643      0.00000
     14       3.8590      0.00000

 k-point   190 :       0.2593    0.3333    0.3750
  band No.  band energies     occupation 
      1     -23.9179      2.00000
      2     -22.3875      2.00000
      3     -15.2994      2.00000
      4     -13.6422      2.00000
      5     -12.6506      2.00000
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      7     -10.6657      2.00000
      8      -9.1520      2.00000
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     10      -4.9431      2.00000
     11       1.8067      0.00000
     12       2.7508      0.00000
     13       3.4826      0.00000
     14       4.0073      0.00000

 k-point   191 :       0.2963    0.3333    0.3750
  band No.  band energies     occupation 
      1     -23.5439      2.00000
      2     -22.0523      2.00000
      3     -15.7801      2.00000
      4     -14.2580      2.00000
      5     -12.7048      2.00000
      6     -11.2312      2.00000
      7     -10.4217      2.00000
      8      -9.1981      2.00000
      9      -5.2798      2.00000
     10      -5.0297      2.00000
     11       1.7430      0.00000
     12       3.0249      0.00000
     13       3.5954      0.00000
     14       4.1118      0.00000

 k-point   192 :       0.3333    0.3333    0.3750
  band No.  band energies     occupation 
      1     -23.1292      2.00000
      2     -21.6976      2.00000
      3     -16.3707      2.00000
      4     -14.9568      2.00000
      5     -12.5859      2.00000
      6     -11.1499      2.00000
      7     -10.1635      2.00000
      8      -9.2538      2.00000
      9      -5.3231      2.00000
     10      -5.1547      2.00000
     11       1.7416      0.00000
     12       3.1948      0.00000
     13       3.6602      0.00000
     14       4.3285      0.00000

 k-point   193 :       0.3704    0.3333    0.3750
  band No.  band energies     occupation 
      1     -22.6805      2.00000
      2     -21.3489      2.00000
      3     -16.9667      2.00000
      4     -15.6686      2.00000
      5     -12.3681      2.00000
      6     -11.0691      2.00000
      7      -9.9105      2.00000
      8      -9.3060      2.00000
      9      -5.4030      2.00000
     10      -5.3055      2.00000
     11       1.8229      0.00000
     12       3.2503      0.00000
     13       3.7109      0.00000
     14       4.5663      0.00000

 k-point   194 :       0.4074    0.3333    0.3750
  band No.  band energies     occupation 
      1     -22.2095      2.00000
      2     -21.0567      2.00000
      3     -17.4713      2.00000
      4     -16.3507      2.00000
      5     -12.1001      2.00000
      6     -11.0500      2.00000
      7      -9.6841      2.00000
      8      -9.3368      2.00000
      9      -5.5038      2.00000
     10      -5.4593      2.00000
     11       1.9847      0.00000
     12       3.1879      0.00000
     13       3.8096      0.00000
     14       4.7119      0.00000

 k-point   195 :       0.4444    0.3333    0.3750
  band No.  band energies     occupation 
      1     -21.7379      2.00000
      2     -20.9107      2.00000
      3     -17.7713      2.00000
      4     -16.9661      2.00000
      5     -11.8142      2.00000
      6     -11.1269      2.00000
      7      -9.5068      2.00000
      8      -9.3426      2.00000
      9      -5.5996      2.00000
     10      -5.5861      2.00000
     11       2.2103      0.00000
     12       3.0090      0.00000
     13       3.9950      0.00000
     14       4.7427      0.00000

 k-point   196 :       0.4815    0.3333    0.3750
  band No.  band energies     occupation 
      1     -21.3084      2.00000
      2     -21.0000      2.00000
      3     -17.7656      2.00000
      4     -17.4649      2.00000
      5     -11.5374      2.00000
      6     -11.2980      2.00000
      7      -9.3952      2.00000
      8      -9.3490      2.00000
      9      -5.6593      2.00000
     10      -5.6574      2.00000
     11       2.4761      0.00000
     12       2.7548      0.00000
     13       4.2677      0.00000
     14       4.5687      0.00000

 k-point   197 :       0.0000    0.0000    0.4375
  band No.  band energies     occupation 
      1     -24.8431      2.00000
      2     -24.0354      2.00000
      3     -14.5801      2.00000
      4     -13.6010      2.00000
      5     -11.1524      2.00000
      6      -9.8765      2.00000
      7      -9.0210      2.00000
      8      -8.4295      2.00000
      9      -5.6236      2.00000
     10      -5.2592      2.00000
     11       1.6807      0.00000
     12       2.0016      0.00000
     13       2.5725      0.00000
     14       2.6705      0.00000

 k-point   198 :       0.0370    0.0000    0.4375
  band No.  band energies     occupation 
      1     -24.8172      2.00000
      2     -24.0100      2.00000
      3     -14.5671      2.00000
      4     -13.5882      2.00000
      5     -11.1410      2.00000
      6      -9.8814      2.00000
      7      -9.1483      2.00000
      8      -8.5481      2.00000
      9      -5.6073      2.00000
     10      -5.2474      2.00000
     11       1.7187      0.00000
     12       2.0250      0.00000
     13       2.6427      0.00000
     14       2.8031      0.00000

 k-point   199 :       0.0741    0.0000    0.4375
  band No.  band energies     occupation 
      1     -24.7394      2.00000
      2     -23.9341      2.00000
      3     -14.5305      2.00000
      4     -13.5526      2.00000
      5     -11.1131      2.00000
      6      -9.9128      2.00000
      7      -9.4965      2.00000
      8      -8.8592      2.00000
      9      -5.5640      2.00000
     10      -5.2165      2.00000
     11       1.8254      0.00000
     12       2.0875      0.00000
     13       2.8128      0.00000
     14       3.1446      0.00000

 k-point   200 :       0.1111    0.0000    0.4375
  band No.  band energies     occupation 
      1     -24.6102      2.00000
      2     -23.8079      2.00000
      3     -14.4792      2.00000
      4     -13.5042      2.00000
      5     -11.1008      2.00000
      6     -10.0539      2.00000
      7      -9.9665      2.00000
      8      -9.2136      2.00000
      9      -5.5045      2.00000
     10      -5.1764      2.00000
     11       1.9905      0.00000
     12       2.1716      0.00000
     13       3.0227      0.00000
     14       3.3615      0.00000

 k-point   201 :       0.1481    0.0000    0.4375
  band No.  band energies     occupation 
      1     -24.4302      2.00000
      2     -23.6325      2.00000
      3     -14.4334      2.00000
      4     -13.4662      2.00000
      5     -11.2296      2.00000
      6     -10.4396      2.00000
      7     -10.3506      2.00000
      8      -9.3948      2.00000
      9      -5.4394      2.00000
     10      -5.1377      2.00000
     11       2.2056      0.00000
     12       2.2499      0.00000
     13       3.2505      0.00000
     14       3.4527      0.00000

 k-point   202 :       0.1852    0.0000    0.4375
  band No.  band energies     occupation 
      1     -24.2003      2.00000
      2     -23.4091      2.00000
      3     -14.4354      2.00000
      4     -13.4892      2.00000
      5     -11.6291      2.00000
      6     -10.9575      2.00000
      7     -10.4276      2.00000
      8      -9.4201      2.00000
      9      -5.3785      2.00000
     10      -5.1108      2.00000
     11       2.2824      0.00000
     12       2.4555      0.00000
     13       3.4696      0.00000
     14       3.5050      0.00000

 k-point   203 :       0.2222    0.0000    0.4375
  band No.  band energies     occupation 
      1     -23.9219      2.00000
      2     -23.1397      2.00000
      3     -14.5642      2.00000
      4     -13.6663      2.00000
      5     -12.0597      2.00000
      6     -11.3834      2.00000
      7     -10.3253      2.00000
      8      -9.3930      2.00000
      9      -5.3322      2.00000
     10      -5.1062      2.00000
     11       2.2418      0.00000
     12       2.6973      0.00000
     13       3.5567      0.00000
     14       3.6544      0.00000

 k-point   204 :       0.2593    0.0000    0.4375
  band No.  band energies     occupation 
      1     -23.5971      2.00000
      2     -22.8278      2.00000
      3     -14.9037      2.00000
      4     -14.0773      2.00000
      5     -12.3003      2.00000
      6     -11.5818      2.00000
      7     -10.1617      2.00000
      8      -9.3547      2.00000
      9      -5.3107      2.00000
     10      -5.1330      2.00000
     11       2.1521      0.00000
     12       2.8454      0.00000
     13       3.7101      0.00000
     14       3.8124      0.00000

 k-point   205 :       0.2963    0.0000    0.4375
  band No.  band energies     occupation 
      1     -23.2293      2.00000
      2     -22.4786      2.00000
      3     -15.4408      2.00000
      4     -14.6784      2.00000
      5     -12.3170      2.00000
      6     -11.5751      2.00000
      7      -9.9753      2.00000
      8      -9.3228      2.00000
      9      -5.3213      2.00000
     10      -5.1964      2.00000
     11       2.0670      0.00000
     12       2.8740      0.00000
     13       3.9120      0.00000
     14       4.0011      0.00000

 k-point   206 :       0.3333    0.0000    0.4375
  band No.  band energies     occupation 
      1     -22.8237      2.00000
      2     -22.1017      2.00000
      3     -16.0773      2.00000
      4     -15.3656      2.00000
      5     -12.1850      2.00000
      6     -11.4607      2.00000
      7      -9.7866      2.00000
      8      -9.3059      2.00000
      9      -5.3656      2.00000
     10      -5.2935      2.00000
     11       2.0260      0.00000
     12       2.8530      0.00000
     13       3.9329      0.00000
     14       4.3000      0.00000

 k-point   207 :       0.3704    0.0000    0.4375
  band No.  band energies     occupation 
      1     -22.3893      2.00000
      2     -21.7142      2.00000
      3     -16.7222      2.00000
      4     -16.0645      2.00000
      5     -11.9766      2.00000
      6     -11.3153      2.00000
      7      -9.6139      2.00000
      8      -9.3053      2.00000
      9      -5.4376      2.00000
     10      -5.4117      2.00000
     11       2.0413      0.00000
     12       2.8121      0.00000
     13       3.9346      0.00000
     14       4.4561      0.00000

 k-point   208 :       0.4074    0.0000    0.4375
  band No.  band energies     occupation 
      1     -21.9422      2.00000
      2     -21.3508      2.00000
      3     -17.3011      2.00000
      4     -16.7260      2.00000
      5     -11.7385      2.00000
      6     -11.1940      2.00000
      7      -9.4742      2.00000
      8      -9.3140      2.00000
      9      -5.5291      2.00000
     10      -5.5232      2.00000
     11       2.1046      0.00000
     12       2.7360      0.00000
     13       3.9954      0.00000
     14       4.5225      0.00000

 k-point   209 :       0.4444    0.0000    0.4375
  band No.  band energies     occupation 
      1     -21.5141      2.00000
      2     -21.0788      2.00000
      3     -17.7264      2.00000
      4     -17.3022      2.00000
      5     -11.5050      2.00000
      6     -11.1399      2.00000
      7      -9.3807      2.00000
      8      -9.3209      2.00000
      9      -5.6202      2.00000
     10      -5.6033      2.00000
     11       2.2020      0.00000
     12       2.6148      0.00000
     13       4.1537      0.00000
     14       4.5913      0.00000

 k-point   210 :       0.4815    0.0000    0.4375
  band No.  band energies     occupation 
      1     -21.1669      2.00000
      2     -20.9995      2.00000
      3     -17.8865      2.00000
      4     -17.7230      2.00000
      5     -11.3080      2.00000
      6     -11.1785      2.00000
      7      -9.3350      2.00000
      8      -9.3229      2.00000
      9      -5.6649      2.00000
     10      -5.6565      2.00000
     11       2.3254      0.00000
     12       2.4684      0.00000
     13       4.3845      0.00000
     14       4.5734      0.00000

 k-point   211 :       0.0000    0.3333    0.4375
  band No.  band energies     occupation 
      1     -24.8431      2.00000
      2     -24.0354      2.00000
      3     -14.5801      2.00000
      4     -13.6010      2.00000
      5     -11.1524      2.00000
      6      -9.8765      2.00000
      7      -9.0210      2.00000
      8      -8.4295      2.00000
      9      -5.6236      2.00000
     10      -5.2592      2.00000
     11       1.6807      0.00000
     12       2.0016      0.00000
     13       2.5726      0.00000
     14       2.6703      0.00000

 k-point   212 :       0.0370    0.3333    0.4375
  band No.  band energies     occupation 
      1     -24.8172      2.00000
      2     -24.0100      2.00000
      3     -14.5671      2.00000
      4     -13.5882      2.00000
      5     -11.1410      2.00000
      6      -9.8814      2.00000
      7      -9.1483      2.00000
      8      -8.5481      2.00000
      9      -5.6073      2.00000
     10      -5.2474      2.00000
     11       1.7187      0.00000
     12       2.0251      0.00000
     13       2.6428      0.00000
     14       2.8029      0.00000

 k-point   213 :       0.0741    0.3333    0.4375
  band No.  band energies     occupation 
      1     -24.7394      2.00000
      2     -23.9341      2.00000
      3     -14.5305      2.00000
      4     -13.5526      2.00000
      5     -11.1131      2.00000
      6      -9.9128      2.00000
      7      -9.4965      2.00000
      8      -8.8592      2.00000
      9      -5.5640      2.00000
     10      -5.2165      2.00000
     11       1.8254      0.00000
     12       2.0875      0.00000
     13       2.8130      0.00000
     14       3.1467      0.00000

 k-point   214 :       0.1111    0.3333    0.4375
  band No.  band energies     occupation 
      1     -24.6102      2.00000
      2     -23.8079      2.00000
      3     -14.4792      2.00000
      4     -13.5042      2.00000
      5     -11.1008      2.00000
      6     -10.0539      2.00000
      7      -9.9665      2.00000
      8      -9.2136      2.00000
      9      -5.5045      2.00000
     10      -5.1764      2.00000
     11       1.9905      0.00000
     12       2.1716      0.00000
     13       3.0229      0.00000
     14       3.3468      0.00000

 k-point   215 :       0.1481    0.3333    0.4375
  band No.  band energies     occupation 
      1     -24.4302      2.00000
      2     -23.6325      2.00000
      3     -14.4334      2.00000
      4     -13.4662      2.00000
      5     -11.2296      2.00000
      6     -10.4396      2.00000
      7     -10.3506      2.00000
      8      -9.3948      2.00000
      9      -5.4394      2.00000
     10      -5.1377      2.00000
     11       2.2056      0.00000
     12       2.2499      0.00000
     13       3.2505      0.00000
     14       3.4520      0.00000

 k-point   216 :       0.1852    0.3333    0.4375
  band No.  band energies     occupation 
      1     -24.2003      2.00000
      2     -23.4091      2.00000
      3     -14.4354      2.00000
      4     -13.4892      2.00000
      5     -11.6291      2.00000
      6     -10.9575      2.00000
      7     -10.4275      2.00000
      8      -9.4201      2.00000
      9      -5.3785      2.00000
     10      -5.1108      2.00000
     11       2.2824      0.00000
     12       2.4555      0.00000
     13       3.4696      0.00000
     14       3.5049      0.00000

 k-point   217 :       0.2222    0.3333    0.4375
  band No.  band energies     occupation 
      1     -23.9219      2.00000
      2     -23.1397      2.00000
      3     -14.5642      2.00000
      4     -13.6663      2.00000
      5     -12.0597      2.00000
      6     -11.3834      2.00000
      7     -10.3253      2.00000
      8      -9.3930      2.00000
      9      -5.3322      2.00000
     10      -5.1062      2.00000
     11       2.2418      0.00000
     12       2.6973      0.00000
     13       3.5567      0.00000
     14       3.6544      0.00000

 k-point   218 :       0.2593    0.3333    0.4375
  band No.  band energies     occupation 
      1     -23.5971      2.00000
      2     -22.8278      2.00000
      3     -14.9037      2.00000
      4     -14.0773      2.00000
      5     -12.3003      2.00000
      6     -11.5818      2.00000
      7     -10.1617      2.00000
      8      -9.3547      2.00000
      9      -5.3107      2.00000
     10      -5.1330      2.00000
     11       2.1521      0.00000
     12       2.8454      0.00000
     13       3.7101      0.00000
     14       3.8124      0.00000

 k-point   219 :       0.2963    0.3333    0.4375
  band No.  band energies     occupation 
      1     -23.2293      2.00000
      2     -22.4786      2.00000
      3     -15.4408      2.00000
      4     -14.6784      2.00000
      5     -12.3170      2.00000
      6     -11.5751      2.00000
      7      -9.9753      2.00000
      8      -9.3228      2.00000
      9      -5.3213      2.00000
     10      -5.1964      2.00000
     11       2.0670      0.00000
     12       2.8740      0.00000
     13       3.9120      0.00000
     14       4.0011      0.00000

 k-point   220 :       0.3333    0.3333    0.4375
  band No.  band energies     occupation 
      1     -22.8237      2.00000
      2     -22.1017      2.00000
      3     -16.0773      2.00000
      4     -15.3656      2.00000
      5     -12.1850      2.00000
      6     -11.4607      2.00000
      7      -9.7866      2.00000
      8      -9.3059      2.00000
      9      -5.3656      2.00000
     10      -5.2935      2.00000
     11       2.0260      0.00000
     12       2.8530      0.00000
     13       3.9329      0.00000
     14       4.3000      0.00000

 k-point   221 :       0.3704    0.3333    0.4375
  band No.  band energies     occupation 
      1     -22.3893      2.00000
      2     -21.7142      2.00000
      3     -16.7222      2.00000
      4     -16.0645      2.00000
      5     -11.9766      2.00000
      6     -11.3153      2.00000
      7      -9.6139      2.00000
      8      -9.3053      2.00000
      9      -5.4376      2.00000
     10      -5.4117      2.00000
     11       2.0413      0.00000
     12       2.8121      0.00000
     13       3.9346      0.00000
     14       4.4561      0.00000

 k-point   222 :       0.4074    0.3333    0.4375
  band No.  band energies     occupation 
      1     -21.9422      2.00000
      2     -21.3508      2.00000
      3     -17.3011      2.00000
      4     -16.7260      2.00000
      5     -11.7385      2.00000
      6     -11.1940      2.00000
      7      -9.4742      2.00000
      8      -9.3140      2.00000
      9      -5.5291      2.00000
     10      -5.5232      2.00000
     11       2.1046      0.00000
     12       2.7361      0.00000
     13       3.9954      0.00000
     14       4.5225      0.00000

 k-point   223 :       0.4444    0.3333    0.4375
  band No.  band energies     occupation 
      1     -21.5141      2.00000
      2     -21.0788      2.00000
      3     -17.7264      2.00000
      4     -17.3022      2.00000
      5     -11.5050      2.00000
      6     -11.1399      2.00000
      7      -9.3807      2.00000
      8      -9.3209      2.00000
      9      -5.6202      2.00000
     10      -5.6033      2.00000
     11       2.2020      0.00000
     12       2.6148      0.00000
     13       4.1537      0.00000
     14       4.5913      0.00000

 k-point   224 :       0.4815    0.3333    0.4375
  band No.  band energies     occupation 
      1     -21.1669      2.00000
      2     -20.9995      2.00000
      3     -17.8865      2.00000
      4     -17.7230      2.00000
      5     -11.3080      2.00000
      6     -11.1785      2.00000
      7      -9.3350      2.00000
      8      -9.3229      2.00000
      9      -5.6649      2.00000
     10      -5.6566      2.00000
     11       2.3254      0.00000
     12       2.4684      0.00000
     13       4.3845      0.00000
     14       4.5734      0.00000

 k-point   225 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.4616      2.00000
      2     -24.4616      2.00000
      3     -14.0813      2.00000
      4     -14.0813      2.00000
      5     -10.4959      2.00000
      6     -10.4959      2.00000
      7      -8.7346      2.00000
      8      -8.7346      2.00000
      9      -5.4771      2.00000
     10      -5.4771      2.00000
     11       2.0432      0.00000
     12       2.0432      0.00000
     13       2.6244      0.00000
     14       2.6244      0.00000

 k-point   226 :       0.0370    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.4360      2.00000
      2     -24.4360      2.00000
      3     -14.0684      2.00000
      4     -14.0684      2.00000
      5     -10.4922      2.00000
      6     -10.4922      2.00000
      7      -8.8572      2.00000
      8      -8.8572      2.00000
      9      -5.4635      2.00000
     10      -5.4635      2.00000
     11       2.0811      0.00000
     12       2.0811      0.00000
     13       2.6831      0.00000
     14       2.6831      0.00000

 k-point   227 :       0.0741    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.3590      2.00000
      2     -24.3590      2.00000
      3     -14.0325      2.00000
      4     -14.0325      2.00000
      5     -10.4921      2.00000
      6     -10.4921      2.00000
      7      -9.1866      2.00000
      8      -9.1866      2.00000
      9      -5.4272      2.00000
     10      -5.4272      2.00000
     11       2.1811      0.00000
     12       2.1811      0.00000
     13       2.8039      0.00000
     14       2.8039      0.00000

 k-point   228 :       0.1111    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.2312      2.00000
      2     -24.2312      2.00000
      3     -13.9831      2.00000
      4     -13.9831      2.00000
      5     -10.5525      2.00000
      6     -10.5525      2.00000
      7      -9.5994      2.00000
      8      -9.5994      2.00000
      9      -5.3785      2.00000
     10      -5.3785      2.00000
     11       2.3222      0.00000
     12       2.3222      0.00000
     13       2.9356      0.00000
     14       2.9356      0.00000

 k-point   229 :       0.1481    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.0532      2.00000
      2     -24.0532      2.00000
      3     -13.9424      2.00000
      4     -13.9424      2.00000
      5     -10.8267      2.00000
      6     -10.8267      2.00000
      7      -9.8600      2.00000
      8      -9.8600      2.00000
      9      -5.3277      2.00000
     10      -5.3277      2.00000
     11       2.4782      0.00000
     12       2.4782      0.00000
     13       3.0808      0.00000
     14       3.0808      0.00000

 k-point   230 :       0.1852    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.8262      2.00000
      2     -23.8262      2.00000
      3     -13.9574      2.00000
      4     -13.9574      2.00000
      5     -11.3030      2.00000
      6     -11.3030      2.00000
      7      -9.8861      2.00000
      8      -9.8861      2.00000
      9      -5.2849      2.00000
     10      -5.2849      2.00000
     11       2.5950      0.00000
     12       2.5950      0.00000
     13       3.2608      0.00000
     14       3.2608      0.00000

 k-point   231 :       0.2222    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.5518      2.00000
      2     -23.5518      2.00000
      3     -14.1152      2.00000
      4     -14.1152      2.00000
      5     -11.7299      2.00000
      6     -11.7299      2.00000
      7      -9.8119      2.00000
      8      -9.8119      2.00000
      9      -5.2601      2.00000
     10      -5.2601      2.00000
     11       2.6144      0.00000
     12       2.6144      0.00000
     13       3.5096      0.00000
     14       3.5096      0.00000

 k-point   232 :       0.2593    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.2326      2.00000
      2     -23.2326      2.00000
      3     -14.4976      2.00000
      4     -14.4976      2.00000
      5     -11.9423      2.00000
      6     -11.9423      2.00000
      7      -9.7047      2.00000
      8      -9.7047      2.00000
      9      -5.2627      2.00000
     10      -5.2627      2.00000
     11       2.5531      0.00000
     12       2.5531      0.00000
     13       3.8130      0.00000
     14       3.8130      0.00000

 k-point   233 :       0.2963    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.8729      2.00000
      2     -22.8729      2.00000
      3     -15.0735      2.00000
      4     -15.0735      2.00000
      5     -11.9395      2.00000
      6     -11.9395      2.00000
      7      -9.5908      2.00000
      8      -9.5908      2.00000
      9      -5.2980      2.00000
     10      -5.2980      2.00000
     11       2.4726      0.00000
     12       2.4726      0.00000
     13       4.0834      0.00000
     14       4.0834      0.00000

 k-point   234 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.4795      2.00000
      2     -22.4795      2.00000
      3     -15.7408      2.00000
      4     -15.7408      2.00000
      5     -11.8090      2.00000
      6     -11.8090      2.00000
      7      -9.4864      2.00000
      8      -9.4864      2.00000
      9      -5.3644      2.00000
     10      -5.3644      2.00000
     11       2.4123      0.00000
     12       2.4123      0.00000
     13       4.2048      0.00000
     14       4.2048      0.00000

 k-point   235 :       0.3704    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.0647      2.00000
      2     -22.0647      2.00000
      3     -16.4185      2.00000
      4     -16.4185      2.00000
      5     -11.6234      2.00000
      6     -11.6234      2.00000
      7      -9.4039      2.00000
      8      -9.4039      2.00000
      9      -5.4515      2.00000
     10      -5.4515      2.00000
     11       2.3778      0.00000
     12       2.3778      0.00000
     13       4.2194      0.00000
     14       4.2194      0.00000

 k-point   236 :       0.4074    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.6518      2.00000
      2     -21.6518      2.00000
      3     -17.0473      2.00000
      4     -17.0473      2.00000
      5     -11.4317      2.00000
      6     -11.4317      2.00000
      7      -9.3501      2.00000
      8      -9.3501      2.00000
      9      -5.5420      2.00000
     10      -5.5420      2.00000
     11       2.3534      0.00000
     12       2.3534      0.00000
     13       4.2604      0.00000
     14       4.2604      0.00000

 k-point   237 :       0.4444    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.2876      2.00000
      2     -21.2876      2.00000
      3     -17.5628      2.00000
      4     -17.5628      2.00000
      5     -11.2734      2.00000
      6     -11.2734      2.00000
      7      -9.3239      2.00000
      8      -9.3239      2.00000
      9      -5.6161      2.00000
     10      -5.6161      2.00000
     11       2.3281      0.00000
     12       2.3281      0.00000
     13       4.3803      0.00000
     14       4.3803      0.00000

 k-point   238 :       0.4815    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0572      2.00000
      2     -21.0572      2.00000
      3     -17.8706      2.00000
      4     -17.8706      2.00000
      5     -11.1829      2.00000
      6     -11.1829      2.00000
      7      -9.3160      2.00000
      8      -9.3160      2.00000
      9      -5.6576      2.00000
     10      -5.6576      2.00000
     11       2.3094      0.00000
     12       2.3094      0.00000
     13       4.5157      0.00000
     14       4.5157      0.00000

 k-point   239 :       0.0000    0.3333    0.5000
  band No.  band energies     occupation 
      1     -24.4616      2.00000
      2     -24.4616      2.00000
      3     -14.0813      2.00000
      4     -14.0813      2.00000
      5     -10.4959      2.00000
      6     -10.4959      2.00000
      7      -8.7346      2.00000
      8      -8.7346      2.00000
      9      -5.4771      2.00000
     10      -5.4771      2.00000
     11       2.0432      0.00000
     12       2.0432      0.00000
     13       2.6244      0.00000
     14       2.6244      0.00000

 k-point   240 :       0.0370    0.3333    0.5000
  band No.  band energies     occupation 
      1     -24.4360      2.00000
      2     -24.4360      2.00000
      3     -14.0684      2.00000
      4     -14.0684      2.00000
      5     -10.4922      2.00000
      6     -10.4922      2.00000
      7      -8.8572      2.00000
      8      -8.8572      2.00000
      9      -5.4635      2.00000
     10      -5.4635      2.00000
     11       2.0811      0.00000
     12       2.0811      0.00000
     13       2.6831      0.00000
     14       2.6831      0.00000

 k-point   241 :       0.0741    0.3333    0.5000
  band No.  band energies     occupation 
      1     -24.3590      2.00000
      2     -24.3590      2.00000
      3     -14.0325      2.00000
      4     -14.0325      2.00000
      5     -10.4921      2.00000
      6     -10.4921      2.00000
      7      -9.1866      2.00000
      8      -9.1866      2.00000
      9      -5.4272      2.00000
     10      -5.4272      2.00000
     11       2.1811      0.00000
     12       2.1811      0.00000
     13       2.8039      0.00000
     14       2.8039      0.00000

 k-point   242 :       0.1111    0.3333    0.5000
  band No.  band energies     occupation 
      1     -24.2312      2.00000
      2     -24.2312      2.00000
      3     -13.9831      2.00000
      4     -13.9831      2.00000
      5     -10.5525      2.00000
      6     -10.5525      2.00000
      7      -9.5994      2.00000
      8      -9.5994      2.00000
      9      -5.3785      2.00000
     10      -5.3785      2.00000
     11       2.3222      0.00000
     12       2.3222      0.00000
     13       2.9356      0.00000
     14       2.9356      0.00000

 k-point   243 :       0.1481    0.3333    0.5000
  band No.  band energies     occupation 
      1     -24.0532      2.00000
      2     -24.0532      2.00000
      3     -13.9424      2.00000
      4     -13.9424      2.00000
      5     -10.8267      2.00000
      6     -10.8267      2.00000
      7      -9.8600      2.00000
      8      -9.8600      2.00000
      9      -5.3277      2.00000
     10      -5.3277      2.00000
     11       2.4782      0.00000
     12       2.4782      0.00000
     13       3.0808      0.00000
     14       3.0808      0.00000

 k-point   244 :       0.1852    0.3333    0.5000
  band No.  band energies     occupation 
      1     -23.8262      2.00000
      2     -23.8262      2.00000
      3     -13.9574      2.00000
      4     -13.9574      2.00000
      5     -11.3030      2.00000
      6     -11.3030      2.00000
      7      -9.8861      2.00000
      8      -9.8861      2.00000
      9      -5.2848      2.00000
     10      -5.2848      2.00000
     11       2.5950      0.00000
     12       2.5950      0.00000
     13       3.2608      0.00000
     14       3.2608      0.00000

 k-point   245 :       0.2222    0.3333    0.5000
  band No.  band energies     occupation 
      1     -23.5518      2.00000
      2     -23.5518      2.00000
      3     -14.1152      2.00000
      4     -14.1152      2.00000
      5     -11.7299      2.00000
      6     -11.7299      2.00000
      7      -9.8119      2.00000
      8      -9.8119      2.00000
      9      -5.2601      2.00000
     10      -5.2601      2.00000
     11       2.6144      0.00000
     12       2.6144      0.00000
     13       3.5096      0.00000
     14       3.5096      0.00000

 k-point   246 :       0.2593    0.3333    0.5000
  band No.  band energies     occupation 
      1     -23.2326      2.00000
      2     -23.2326      2.00000
      3     -14.4976      2.00000
      4     -14.4976      2.00000
      5     -11.9423      2.00000
      6     -11.9423      2.00000
      7      -9.7047      2.00000
      8      -9.7047      2.00000
      9      -5.2627      2.00000
     10      -5.2627      2.00000
     11       2.5531      0.00000
     12       2.5531      0.00000
     13       3.8130      0.00000
     14       3.8130      0.00000

 k-point   247 :       0.2963    0.3333    0.5000
  band No.  band energies     occupation 
      1     -22.8729      2.00000
      2     -22.8729      2.00000
      3     -15.0735      2.00000
      4     -15.0735      2.00000
      5     -11.9395      2.00000
      6     -11.9395      2.00000
      7      -9.5908      2.00000
      8      -9.5908      2.00000
      9      -5.2980      2.00000
     10      -5.2980      2.00000
     11       2.4726      0.00000
     12       2.4726      0.00000
     13       4.0834      0.00000
     14       4.0834      0.00000

 k-point   248 :       0.3333    0.3333    0.5000
  band No.  band energies     occupation 
      1     -22.4795      2.00000
      2     -22.4795      2.00000
      3     -15.7409      2.00000
      4     -15.7408      2.00000
      5     -11.8090      2.00000
      6     -11.8090      2.00000
      7      -9.4864      2.00000
      8      -9.4864      2.00000
      9      -5.3644      2.00000
     10      -5.3644      2.00000
     11       2.4123      0.00000
     12       2.4123      0.00000
     13       4.2048      0.00000
     14       4.2048      0.00000

 k-point   249 :       0.3704    0.3333    0.5000
  band No.  band energies     occupation 
      1     -22.0647      2.00000
      2     -22.0647      2.00000
      3     -16.4185      2.00000
      4     -16.4185      2.00000
      5     -11.6234      2.00000
      6     -11.6234      2.00000
      7      -9.4039      2.00000
      8      -9.4039      2.00000
      9      -5.4515      2.00000
     10      -5.4515      2.00000
     11       2.3777      0.00000
     12       2.3777      0.00000
     13       4.2194      0.00000
     14       4.2194      0.00000

 k-point   250 :       0.4074    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.6518      2.00000
      2     -21.6518      2.00000
      3     -17.0473      2.00000
      4     -17.0473      2.00000
      5     -11.4317      2.00000
      6     -11.4317      2.00000
      7      -9.3501      2.00000
      8      -9.3501      2.00000
      9      -5.5420      2.00000
     10      -5.5420      2.00000
     11       2.3534      0.00000
     12       2.3534      0.00000
     13       4.2604      0.00000
     14       4.2604      0.00000

 k-point   251 :       0.4444    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.2876      2.00000
      2     -21.2876      2.00000
      3     -17.5628      2.00000
      4     -17.5628      2.00000
      5     -11.2734      2.00000
      6     -11.2734      2.00000
      7      -9.3239      2.00000
      8      -9.3239      2.00000
      9      -5.6161      2.00000
     10      -5.6161      2.00000
     11       2.3281      0.00000
     12       2.3281      0.00000
     13       4.3803      0.00000
     14       4.3803      0.00000

 k-point   252 :       0.4815    0.3333    0.5000
  band No.  band energies     occupation 
      1     -21.0572      2.00000
      2     -21.0572      2.00000
      3     -17.8706      2.00000
      4     -17.8706      2.00000
      5     -11.1829      2.00000
      6     -11.1829      2.00000
      7      -9.3160      2.00000
      8      -9.3160      2.00000
      9      -5.6576      2.00000
     10      -5.6576      2.00000
     11       2.3094      0.00000
     12       2.3094      0.00000
     13       4.5157      0.00000
     14       4.5157      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
 10.329  13.739  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.739  18.274  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.457   0.003   0.000   8.729  -0.005  -0.000
 -0.002  -0.002   0.003  -4.465  -0.000  -0.005   8.745   0.000
  0.000   0.000   0.000  -0.000  -4.466  -0.000   0.000   8.746
  0.018   0.023   8.729  -0.005  -0.000 -19.240   0.010   0.000
  0.005   0.007  -0.005   8.745   0.000   0.010 -19.273  -0.000
 -0.000  -0.000  -0.000   0.000   8.746   0.000  -0.000 -19.274
 total augmentation occupancy for first ion, spin component:           1
  7.192  -3.169  -0.112   0.007   0.000  -0.039  -0.005   0.000
 -3.169   1.498   0.155   0.024   0.000   0.029   0.005   0.000
 -0.112   0.155   1.600   0.031   0.000   0.126  -0.004   0.000
  0.007   0.024   0.031   1.447   0.000  -0.004   0.132   0.000
  0.000   0.000   0.000   0.000   1.493   0.000   0.000   0.137
 -0.039   0.029   0.126  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.2879: real time    0.2886
    FORLOC:  cpu time    0.0071: real time    0.0072
    FORNL :  cpu time    0.1938: real time    0.1945
    STRESS:  cpu time    2.2534: real time    2.2593
    FORCOR:  cpu time    0.0710: real time    0.0712
    FORHAR:  cpu time    0.0206: real time    0.0208
    MIXING:  cpu time    0.0047: real time    0.0047
    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)   -0.41904

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0247: real time    0.0263

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.20644     6.20644     6.20644
  Ewald    7981.31857 -8595.62282  7949.80166    -0.00000     0.00000    -0.00000
  Hartree  7980.39194 -7908.21644  7972.39525    -0.00000     0.00000     0.00000
  E(xc)     -79.46294   -80.34672   -79.46321    -0.00000     0.00000     0.00000
  Local  -16181.63581 16248.44076-16147.99920     0.00000    -0.00000     0.00000
  n-local   -35.75665   -43.42295   -36.18279     0.00000    -0.00000     0.28603
  augment     1.21667     2.43130     1.36903     0.00000    -0.00000     0.00000
  Kinetic   327.25124   369.56931   333.40541    -0.00000    -0.00000    -1.93010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42344    -0.06753    -0.42703     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89399    -1.02865    -0.89443     0.00000     0.00000     0.00000
  in kB      -4.99175    -5.74363    -4.99419     0.00000     0.00000     0.00000
  external pressure =       -5.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      286.94
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.212E+03 -.748E+01   -.666E-07 0.218E+03 0.933E+01   0.340E-17 -.566E+01 -.177E+01   -.527E-14 0.219E-05 0.129E-05
   0.529E-07 0.212E+03 -.748E+01   0.666E-07 -.218E+03 0.933E+01   0.432E-17 0.566E+01 -.177E+01   0.424E-14 -.219E-05 0.129E-05
   0.637E-10 -.170E+03 -.102E+02   -.141E-08 0.175E+03 0.114E+02   0.185E-19 -.526E+01 -.129E+01   -.493E-15 -.156E-05 -.117E-06
   0.222E-07 0.170E+03 -.102E+02   0.141E-08 -.175E+03 0.114E+02   0.119E-19 0.526E+01 -.129E+01   0.455E-15 0.156E-05 -.117E-06
   0.165E-08 -.219E+03 0.131E+02   -.701E-07 0.243E+03 -.208E+02   0.541E-19 -.239E+02 0.770E+01   -.421E-14 -.329E-05 -.827E-06
   0.167E-06 0.219E+03 0.131E+02   0.701E-07 -.243E+03 -.208E+02   0.170E-18 0.239E+02 0.770E+01   0.236E-14 0.329E-05 -.827E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.118E-13 0.284E-13 -.355E-14   0.797E-17 0.000E+00 0.927E+01   -.292E-14 -.127E-11 0.701E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.159288      0.071942
      1.18977     29.61557      0.33575        -0.000000     -0.159288      0.071942
      0.00000      1.47913      2.60717        -0.000000     -0.325742     -0.073366
      1.18977     28.52087      0.59739        -0.000000      0.325742     -0.073366
      0.00000      0.28453      0.86320        -0.000000     -0.228306      0.001424
      1.18977     29.71547      2.87298         0.000000      0.228306      0.001424
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34188446 eV

  energy  without entropy=      -41.34188446  energy(sigma->0) =      -41.34188446
  enthalpy is  TOTEN    =       -41.34170537 eV   P V=        0.00017909



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


    POTLOK:  cpu time    0.0679: real time    0.0680


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


     LOOP+:  cpu time  143.8563: real time  144.3002
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   190827. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      91530. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :      53512. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      148.608
                            User time (sec):      145.607
                          System time (sec):        3.001
                         Elapsed time (sec):      149.155
  
                   Maximum memory used (kb):      249300.
                   Average memory used (kb):           0.
  
                          Minor page faults:        73570
                          Major page faults:            0
                 Voluntary context switches:         1842
