 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:16:54
 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  0.576  0.900  0.984-   5 1.12  12 1.45   9 1.47  10 1.48
   2  0.076  0.076  0.024-   6 1.12  11 1.45  10 1.47   9 1.48
   3  0.576  0.400  0.024-   7 1.12  10 1.45  11 1.47  12 1.48
   4  0.076  0.576  0.984-   8 1.12   9 1.45  12 1.47  11 1.48
   5  0.653  0.999  0.951-   1 1.12
   6  0.153  0.977  0.057-   2 1.12
   7  0.653  0.499  0.057-   3 1.12
   8  0.152  0.477  0.951-   4 1.12
   9  0.209  0.890  0.987-   4 1.45   1 1.47   2 1.48
  10  0.709  0.086  0.022-   3 1.45   2 1.47   1 1.48
  11  0.209  0.390  0.022-   2 1.45   3 1.47   4 1.48
  12  0.709  0.586  0.987-   1 1.45   4 1.47   3 1.48
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0010948181
 B/A-ratio  =     1.0768179439
 C/A-ratio  =     7.4979477778
  
  Lattice vectors:
  
 A1 = (   4.0010948181,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.3084506953,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  30.0000000000)


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  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


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  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    113 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.066667  0.000000  0.000000      2.000000
  0.133333  0.000000  0.000000      2.000000
  0.200000  0.000000  0.000000      2.000000
  0.266667  0.000000  0.000000      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.466667  0.000000  0.000000      2.000000
  0.000000  0.066667  0.000000      2.000000
  0.066667  0.066667  0.000000      2.000000
  0.133333  0.066667  0.000000      2.000000
  0.200000  0.066667  0.000000      2.000000
  0.266667  0.066667  0.000000      2.000000
  0.333333  0.066667  0.000000      2.000000
  0.400000  0.066667  0.000000      2.000000
  0.466667  0.066667  0.000000      2.000000
 -0.466667  0.066667  0.000000      2.000000
 -0.400000  0.066667  0.000000      2.000000
 -0.333333  0.066667  0.000000      2.000000
 -0.266667  0.066667  0.000000      2.000000
 -0.200000  0.066667  0.000000      2.000000
 -0.133333  0.066667  0.000000      2.000000
 -0.066667  0.066667  0.000000      2.000000
  0.000000  0.133333  0.000000      2.000000
  0.066667  0.133333  0.000000      2.000000
  0.133333  0.133333  0.000000      2.000000
  0.200000  0.133333  0.000000      2.000000
  0.266667  0.133333  0.000000      2.000000
  0.333333  0.133333  0.000000      2.000000
  0.400000  0.133333  0.000000      2.000000
  0.466667  0.133333  0.000000      2.000000
 -0.466667  0.133333  0.000000      2.000000
 -0.400000  0.133333  0.000000      2.000000
 -0.333333  0.133333  0.000000      2.000000
 -0.266667  0.133333  0.000000      2.000000
 -0.200000  0.133333  0.000000      2.000000
 -0.133333  0.133333  0.000000      2.000000
 -0.066667  0.133333  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.066667  0.200000  0.000000      2.000000
  0.133333  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.266667  0.200000  0.000000      2.000000
  0.333333  0.200000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
  0.466667  0.200000  0.000000      2.000000
 -0.466667  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.333333  0.200000  0.000000      2.000000
 -0.266667  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
 -0.133333  0.200000  0.000000      2.000000
 -0.066667  0.200000  0.000000      2.000000
  0.000000  0.266667  0.000000      2.000000
  0.066667  0.266667  0.000000      2.000000
  0.133333  0.266667  0.000000      2.000000
  0.200000  0.266667  0.000000      2.000000
  0.266667  0.266667  0.000000      2.000000
  0.333333  0.266667  0.000000      2.000000
  0.400000  0.266667  0.000000      2.000000
  0.466667  0.266667  0.000000      2.000000
 -0.466667  0.266667  0.000000      2.000000
 -0.400000  0.266667  0.000000      2.000000
 -0.333333  0.266667  0.000000      2.000000
 -0.266667  0.266667  0.000000      2.000000
 -0.200000  0.266667  0.000000      2.000000
 -0.133333  0.266667  0.000000      2.000000
 -0.066667  0.266667  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.066667  0.333333  0.000000      2.000000
  0.133333  0.333333  0.000000      2.000000
  0.200000  0.333333  0.000000      2.000000
  0.266667  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.400000  0.333333  0.000000      2.000000
  0.466667  0.333333  0.000000      2.000000
 -0.466667  0.333333  0.000000      2.000000
 -0.400000  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 -0.266667  0.333333  0.000000      2.000000
 -0.200000  0.333333  0.000000      2.000000
 -0.133333  0.333333  0.000000      2.000000
 -0.066667  0.333333  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.066667  0.400000  0.000000      2.000000
  0.133333  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.266667  0.400000  0.000000      2.000000
  0.333333  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
  0.466667  0.400000  0.000000      2.000000
 -0.466667  0.400000  0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.333333  0.400000  0.000000      2.000000
 -0.266667  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 -0.133333  0.400000  0.000000      2.000000
 -0.066667  0.400000  0.000000      2.000000
  0.000000  0.466667  0.000000      2.000000
  0.066667  0.466667  0.000000      2.000000
  0.133333  0.466667  0.000000      2.000000
  0.200000  0.466667  0.000000      2.000000
  0.266667  0.466667  0.000000      2.000000
  0.333333  0.466667  0.000000      2.000000
  0.400000  0.466667  0.000000      2.000000
  0.466667  0.466667  0.000000      2.000000
 -0.466667  0.466667  0.000000      2.000000
 -0.400000  0.466667  0.000000      2.000000
 -0.333333  0.466667  0.000000      2.000000
 -0.266667  0.466667  0.000000      2.000000
 -0.200000  0.466667  0.000000      2.000000
 -0.133333  0.466667  0.000000      2.000000
 -0.066667  0.466667  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.016662  0.000000  0.000000      2.000000
  0.033324  0.000000  0.000000      2.000000
  0.049986  0.000000  0.000000      2.000000
  0.066648  0.000000  0.000000      2.000000
  0.083311  0.000000  0.000000      2.000000
  0.099973  0.000000  0.000000      2.000000
  0.116635  0.000000  0.000000      2.000000
  0.000000  0.015473  0.000000      2.000000
  0.016662  0.015473  0.000000      2.000000
  0.033324  0.015473  0.000000      2.000000
  0.049986  0.015473  0.000000      2.000000
  0.066648  0.015473  0.000000      2.000000
  0.083311  0.015473  0.000000      2.000000
  0.099973  0.015473  0.000000      2.000000
  0.116635  0.015473  0.000000      2.000000
 -0.116635  0.015473  0.000000      2.000000
 -0.099973  0.015473  0.000000      2.000000
 -0.083311  0.015473  0.000000      2.000000
 -0.066648  0.015473  0.000000      2.000000
 -0.049986  0.015473  0.000000      2.000000
 -0.033324  0.015473  0.000000      2.000000
 -0.016662  0.015473  0.000000      2.000000
  0.000000  0.030947  0.000000      2.000000
  0.016662  0.030947  0.000000      2.000000
  0.033324  0.030947  0.000000      2.000000
  0.049986  0.030947  0.000000      2.000000
  0.066648  0.030947  0.000000      2.000000
  0.083311  0.030947  0.000000      2.000000
  0.099973  0.030947  0.000000      2.000000
  0.116635  0.030947  0.000000      2.000000
 -0.116635  0.030947  0.000000      2.000000
 -0.099973  0.030947  0.000000      2.000000
 -0.083311  0.030947  0.000000      2.000000
 -0.066648  0.030947  0.000000      2.000000
 -0.049986  0.030947  0.000000      2.000000
 -0.033324  0.030947  0.000000      2.000000
 -0.016662  0.030947  0.000000      2.000000
  0.000000  0.046420  0.000000      2.000000
  0.016662  0.046420  0.000000      2.000000
  0.033324  0.046420  0.000000      2.000000
  0.049986  0.046420  0.000000      2.000000
  0.066648  0.046420  0.000000      2.000000
  0.083311  0.046420  0.000000      2.000000
  0.099973  0.046420  0.000000      2.000000
  0.116635  0.046420  0.000000      2.000000
 -0.116635  0.046420  0.000000      2.000000
 -0.099973  0.046420  0.000000      2.000000
 -0.083311  0.046420  0.000000      2.000000
 -0.066648  0.046420  0.000000      2.000000
 -0.049986  0.046420  0.000000      2.000000
 -0.033324  0.046420  0.000000      2.000000
 -0.016662  0.046420  0.000000      2.000000
  0.000000  0.061894  0.000000      2.000000
  0.016662  0.061894  0.000000      2.000000
  0.033324  0.061894  0.000000      2.000000
  0.049986  0.061894  0.000000      2.000000
  0.066648  0.061894  0.000000      2.000000
  0.083311  0.061894  0.000000      2.000000
  0.099973  0.061894  0.000000      2.000000
  0.116635  0.061894  0.000000      2.000000
 -0.116635  0.061894  0.000000      2.000000
 -0.099973  0.061894  0.000000      2.000000
 -0.083311  0.061894  0.000000      2.000000
 -0.066648  0.061894  0.000000      2.000000
 -0.049986  0.061894  0.000000      2.000000
 -0.033324  0.061894  0.000000      2.000000
 -0.016662  0.061894  0.000000      2.000000
  0.000000  0.077367  0.000000      2.000000
  0.016662  0.077367  0.000000      2.000000
  0.033324  0.077367  0.000000      2.000000
  0.049986  0.077367  0.000000      2.000000
  0.066648  0.077367  0.000000      2.000000
  0.083311  0.077367  0.000000      2.000000
  0.099973  0.077367  0.000000      2.000000
  0.116635  0.077367  0.000000      2.000000
 -0.116635  0.077367  0.000000      2.000000
 -0.099973  0.077367  0.000000      2.000000
 -0.083311  0.077367  0.000000      2.000000
 -0.066648  0.077367  0.000000      2.000000
 -0.049986  0.077367  0.000000      2.000000
 -0.033324  0.077367  0.000000      2.000000
 -0.016662  0.077367  0.000000      2.000000
  0.000000  0.092841  0.000000      2.000000
  0.016662  0.092841  0.000000      2.000000
  0.033324  0.092841  0.000000      2.000000
  0.049986  0.092841  0.000000      2.000000
  0.066648  0.092841  0.000000      2.000000
  0.083311  0.092841  0.000000      2.000000
  0.099973  0.092841  0.000000      2.000000
  0.116635  0.092841  0.000000      2.000000
 -0.116635  0.092841  0.000000      2.000000
 -0.099973  0.092841  0.000000      2.000000
 -0.083311  0.092841  0.000000      2.000000
 -0.066648  0.092841  0.000000      2.000000
 -0.049986  0.092841  0.000000      2.000000
 -0.033324  0.092841  0.000000      2.000000
 -0.016662  0.092841  0.000000      2.000000
  0.000000  0.108314  0.000000      2.000000
  0.016662  0.108314  0.000000      2.000000
  0.033324  0.108314  0.000000      2.000000
  0.049986  0.108314  0.000000      2.000000
  0.066648  0.108314  0.000000      2.000000
  0.083311  0.108314  0.000000      2.000000
  0.099973  0.108314  0.000000      2.000000
  0.116635  0.108314  0.000000      2.000000
 -0.116635  0.108314  0.000000      2.000000
 -0.099973  0.108314  0.000000      2.000000
 -0.083311  0.108314  0.000000      2.000000
 -0.066648  0.108314  0.000000      2.000000
 -0.049986  0.108314  0.000000      2.000000
 -0.033324  0.108314  0.000000      2.000000
 -0.016662  0.108314  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    113   k-points in BZ     NKDIM =    113   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 448000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10858
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  560
   support grid    NGXF=    80 NGYF=   80 NGZF=  560
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 15.43, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.24, 30.87, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.23  9.94 69.19*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=  -0.366E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      40.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      43.10       290.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.697516  1.318115  6.619631  0.486529
  Thomas-Fermi vector in A             =   1.780865
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.004
   0.01666211  0.00000000  0.00000000       0.009
   0.03332421  0.00000000  0.00000000       0.009
   0.04998632  0.00000000  0.00000000       0.009
   0.06664842  0.00000000  0.00000000       0.009
   0.08331053  0.00000000  0.00000000       0.009
   0.09997264  0.00000000  0.00000000       0.009
   0.11663474  0.00000000  0.00000000       0.009
   0.00000000  0.01547347  0.00000000       0.009
   0.01666211  0.01547347  0.00000000       0.009
   0.03332421  0.01547347  0.00000000       0.009
   0.04998632  0.01547347  0.00000000       0.009
   0.06664842  0.01547347  0.00000000       0.009
   0.08331053  0.01547347  0.00000000       0.009
   0.09997264  0.01547347  0.00000000       0.009
   0.11663474  0.01547347  0.00000000       0.009
  -0.11663474  0.01547347  0.00000000       0.009
  -0.09997264  0.01547347  0.00000000       0.009
  -0.08331053  0.01547347  0.00000000       0.009
  -0.06664842  0.01547347  0.00000000       0.009
  -0.04998632  0.01547347  0.00000000       0.009
  -0.03332421  0.01547347  0.00000000       0.009
  -0.01666211  0.01547347  0.00000000       0.009
   0.00000000  0.03094693  0.00000000       0.009
   0.01666211  0.03094693  0.00000000       0.009
   0.03332421  0.03094693  0.00000000       0.009
   0.04998632  0.03094693  0.00000000       0.009
   0.06664842  0.03094693  0.00000000       0.009
   0.08331053  0.03094693  0.00000000       0.009
   0.09997264  0.03094693  0.00000000       0.009
   0.11663474  0.03094693  0.00000000       0.009
  -0.11663474  0.03094693  0.00000000       0.009
  -0.09997264  0.03094693  0.00000000       0.009
  -0.08331053  0.03094693  0.00000000       0.009
  -0.06664842  0.03094693  0.00000000       0.009
  -0.04998632  0.03094693  0.00000000       0.009
  -0.03332421  0.03094693  0.00000000       0.009
  -0.01666211  0.03094693  0.00000000       0.009
   0.00000000  0.04642040  0.00000000       0.009
   0.01666211  0.04642040  0.00000000       0.009
   0.03332421  0.04642040  0.00000000       0.009
   0.04998632  0.04642040  0.00000000       0.009
   0.06664842  0.04642040  0.00000000       0.009
   0.08331053  0.04642040  0.00000000       0.009
   0.09997264  0.04642040  0.00000000       0.009
   0.11663474  0.04642040  0.00000000       0.009
  -0.11663474  0.04642040  0.00000000       0.009
  -0.09997264  0.04642040  0.00000000       0.009
  -0.08331053  0.04642040  0.00000000       0.009
  -0.06664842  0.04642040  0.00000000       0.009
  -0.04998632  0.04642040  0.00000000       0.009
  -0.03332421  0.04642040  0.00000000       0.009
  -0.01666211  0.04642040  0.00000000       0.009
   0.00000000  0.06189387  0.00000000       0.009
   0.01666211  0.06189387  0.00000000       0.009
   0.03332421  0.06189387  0.00000000       0.009
   0.04998632  0.06189387  0.00000000       0.009
   0.06664842  0.06189387  0.00000000       0.009
   0.08331053  0.06189387  0.00000000       0.009
   0.09997264  0.06189387  0.00000000       0.009
   0.11663474  0.06189387  0.00000000       0.009
  -0.11663474  0.06189387  0.00000000       0.009
  -0.09997264  0.06189387  0.00000000       0.009
  -0.08331053  0.06189387  0.00000000       0.009
  -0.06664842  0.06189387  0.00000000       0.009
  -0.04998632  0.06189387  0.00000000       0.009
  -0.03332421  0.06189387  0.00000000       0.009
  -0.01666211  0.06189387  0.00000000       0.009
   0.00000000  0.07736733  0.00000000       0.009
   0.01666211  0.07736733  0.00000000       0.009
   0.03332421  0.07736733  0.00000000       0.009
   0.04998632  0.07736733  0.00000000       0.009
   0.06664842  0.07736733  0.00000000       0.009
   0.08331053  0.07736733  0.00000000       0.009
   0.09997264  0.07736733  0.00000000       0.009
   0.11663474  0.07736733  0.00000000       0.009
  -0.11663474  0.07736733  0.00000000       0.009
  -0.09997264  0.07736733  0.00000000       0.009
  -0.08331053  0.07736733  0.00000000       0.009
  -0.06664842  0.07736733  0.00000000       0.009
  -0.04998632  0.07736733  0.00000000       0.009
  -0.03332421  0.07736733  0.00000000       0.009
  -0.01666211  0.07736733  0.00000000       0.009
   0.00000000  0.09284080  0.00000000       0.009
   0.01666211  0.09284080  0.00000000       0.009
   0.03332421  0.09284080  0.00000000       0.009
   0.04998632  0.09284080  0.00000000       0.009
   0.06664842  0.09284080  0.00000000       0.009
   0.08331053  0.09284080  0.00000000       0.009
   0.09997264  0.09284080  0.00000000       0.009
   0.11663474  0.09284080  0.00000000       0.009
  -0.11663474  0.09284080  0.00000000       0.009
  -0.09997264  0.09284080  0.00000000       0.009
  -0.08331053  0.09284080  0.00000000       0.009
  -0.06664842  0.09284080  0.00000000       0.009
  -0.04998632  0.09284080  0.00000000       0.009
  -0.03332421  0.09284080  0.00000000       0.009
  -0.01666211  0.09284080  0.00000000       0.009
   0.00000000  0.10831426  0.00000000       0.009
   0.01666211  0.10831426  0.00000000       0.009
   0.03332421  0.10831426  0.00000000       0.009
   0.04998632  0.10831426  0.00000000       0.009
   0.06664842  0.10831426  0.00000000       0.009
   0.08331053  0.10831426  0.00000000       0.009
   0.09997264  0.10831426  0.00000000       0.009
   0.11663474  0.10831426  0.00000000       0.009
  -0.11663474  0.10831426  0.00000000       0.009
  -0.09997264  0.10831426  0.00000000       0.009
  -0.08331053  0.10831426  0.00000000       0.009
  -0.06664842  0.10831426  0.00000000       0.009
  -0.04998632  0.10831426  0.00000000       0.009
  -0.03332421  0.10831426  0.00000000       0.009
  -0.01666211  0.10831426  0.00000000       0.009
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.004
   0.06666667  0.00000000  0.00000000       0.009
   0.13333333  0.00000000  0.00000000       0.009
   0.20000000  0.00000000  0.00000000       0.009
   0.26666667  0.00000000  0.00000000       0.009
   0.33333333  0.00000000  0.00000000       0.009
   0.40000000  0.00000000  0.00000000       0.009
   0.46666667  0.00000000  0.00000000       0.009
   0.00000000  0.06666667  0.00000000       0.009
   0.06666667  0.06666667  0.00000000       0.009
   0.13333333  0.06666667  0.00000000       0.009
   0.20000000  0.06666667  0.00000000       0.009
   0.26666667  0.06666667  0.00000000       0.009
   0.33333333  0.06666667  0.00000000       0.009
   0.40000000  0.06666667  0.00000000       0.009
   0.46666667  0.06666667  0.00000000       0.009
  -0.46666667  0.06666667  0.00000000       0.009
  -0.40000000  0.06666667  0.00000000       0.009
  -0.33333333  0.06666667  0.00000000       0.009
  -0.26666667  0.06666667  0.00000000       0.009
  -0.20000000  0.06666667  0.00000000       0.009
  -0.13333333  0.06666667  0.00000000       0.009
  -0.06666667  0.06666667  0.00000000       0.009
   0.00000000  0.13333333  0.00000000       0.009
   0.06666667  0.13333333  0.00000000       0.009
   0.13333333  0.13333333  0.00000000       0.009
   0.20000000  0.13333333  0.00000000       0.009
   0.26666667  0.13333333  0.00000000       0.009
   0.33333333  0.13333333  0.00000000       0.009
   0.40000000  0.13333333  0.00000000       0.009
   0.46666667  0.13333333  0.00000000       0.009
  -0.46666667  0.13333333  0.00000000       0.009
  -0.40000000  0.13333333  0.00000000       0.009
  -0.33333333  0.13333333  0.00000000       0.009
  -0.26666667  0.13333333  0.00000000       0.009
  -0.20000000  0.13333333  0.00000000       0.009
  -0.13333333  0.13333333  0.00000000       0.009
  -0.06666667  0.13333333  0.00000000       0.009
   0.00000000  0.20000000  0.00000000       0.009
   0.06666667  0.20000000  0.00000000       0.009
   0.13333333  0.20000000  0.00000000       0.009
   0.20000000  0.20000000  0.00000000       0.009
   0.26666667  0.20000000  0.00000000       0.009
   0.33333333  0.20000000  0.00000000       0.009
   0.40000000  0.20000000  0.00000000       0.009
   0.46666667  0.20000000  0.00000000       0.009
  -0.46666667  0.20000000  0.00000000       0.009
  -0.40000000  0.20000000  0.00000000       0.009
  -0.33333333  0.20000000  0.00000000       0.009
  -0.26666667  0.20000000  0.00000000       0.009
  -0.20000000  0.20000000  0.00000000       0.009
  -0.13333333  0.20000000  0.00000000       0.009
  -0.06666667  0.20000000  0.00000000       0.009
   0.00000000  0.26666667  0.00000000       0.009
   0.06666667  0.26666667  0.00000000       0.009
   0.13333333  0.26666667  0.00000000       0.009
   0.20000000  0.26666667  0.00000000       0.009
   0.26666667  0.26666667  0.00000000       0.009
   0.33333333  0.26666667  0.00000000       0.009
   0.40000000  0.26666667  0.00000000       0.009
   0.46666667  0.26666667  0.00000000       0.009
  -0.46666667  0.26666667  0.00000000       0.009
  -0.40000000  0.26666667  0.00000000       0.009
  -0.33333333  0.26666667  0.00000000       0.009
  -0.26666667  0.26666667  0.00000000       0.009
  -0.20000000  0.26666667  0.00000000       0.009
  -0.13333333  0.26666667  0.00000000       0.009
  -0.06666667  0.26666667  0.00000000       0.009
   0.00000000  0.33333333  0.00000000       0.009
   0.06666667  0.33333333  0.00000000       0.009
   0.13333333  0.33333333  0.00000000       0.009
   0.20000000  0.33333333  0.00000000       0.009
   0.26666667  0.33333333  0.00000000       0.009
   0.33333333  0.33333333  0.00000000       0.009
   0.40000000  0.33333333  0.00000000       0.009
   0.46666667  0.33333333  0.00000000       0.009
  -0.46666667  0.33333333  0.00000000       0.009
  -0.40000000  0.33333333  0.00000000       0.009
  -0.33333333  0.33333333  0.00000000       0.009
  -0.26666667  0.33333333  0.00000000       0.009
  -0.20000000  0.33333333  0.00000000       0.009
  -0.13333333  0.33333333  0.00000000       0.009
  -0.06666667  0.33333333  0.00000000       0.009
   0.00000000  0.40000000  0.00000000       0.009
   0.06666667  0.40000000  0.00000000       0.009
   0.13333333  0.40000000  0.00000000       0.009
   0.20000000  0.40000000  0.00000000       0.009
   0.26666667  0.40000000  0.00000000       0.009
   0.33333333  0.40000000  0.00000000       0.009
   0.40000000  0.40000000  0.00000000       0.009
   0.46666667  0.40000000  0.00000000       0.009
  -0.46666667  0.40000000  0.00000000       0.009
  -0.40000000  0.40000000  0.00000000       0.009
  -0.33333333  0.40000000  0.00000000       0.009
  -0.26666667  0.40000000  0.00000000       0.009
  -0.20000000  0.40000000  0.00000000       0.009
  -0.13333333  0.40000000  0.00000000       0.009
  -0.06666667  0.40000000  0.00000000       0.009
   0.00000000  0.46666667  0.00000000       0.009
   0.06666667  0.46666667  0.00000000       0.009
   0.13333333  0.46666667  0.00000000       0.009
   0.20000000  0.46666667  0.00000000       0.009
   0.26666667  0.46666667  0.00000000       0.009
   0.33333333  0.46666667  0.00000000       0.009
   0.40000000  0.46666667  0.00000000       0.009
   0.46666667  0.46666667  0.00000000       0.009
  -0.46666667  0.46666667  0.00000000       0.009
  -0.40000000  0.46666667  0.00000000       0.009
  -0.33333333  0.46666667  0.00000000       0.009
  -0.26666667  0.46666667  0.00000000       0.009
  -0.20000000  0.46666667  0.00000000       0.009
  -0.13333333  0.46666667  0.00000000       0.009
  -0.06666667  0.46666667  0.00000000       0.009
 
 position of ions in fractional coordinates (direct lattice) 
   0.57638799  0.89975267  0.98413050
   0.07647857  0.07627614  0.02432077
   0.57643398  0.39973604  0.02431133
   0.07637035  0.57629277  0.98409597
   0.65264712  0.99912273  0.95117790
   0.15310085  0.97729601  0.05730163
   0.65288155  0.49900118  0.05727493
   0.15244607  0.47729268  0.95110257
   0.20865589  0.88985398  0.98681207
   0.70874626  0.08612980  0.02164707
   0.20872537  0.38984478  0.02160153
   0.70864354  0.58614898  0.98679793
 
 position of ions in cartesian coordinates  (Angst):
   2.30618300  3.87654000 29.52391500
   0.30599800  0.32863200  0.72962300
   2.30636700  1.72224300  0.72934000
   0.30556500  2.48292900 29.52287900
   2.61130300  4.30467100 28.53533700
   0.61257100  4.21063170  1.71904900
   2.61224100  2.14992200  1.71824800
   0.60995118  2.05639200 28.53307700
   0.83485200  3.83389200 29.60436200
   2.83576100  0.37108600  0.64941200
   0.83513000  1.67962700  0.64804600
   2.83535000  2.52539400 29.60393800
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   26527
 k-point  2 :   0.0667 0.0000 0.0000  plane waves:   26533
 k-point  3 :   0.1333 0.0000 0.0000  plane waves:   26547
 k-point  4 :   0.2000 0.0000 0.0000  plane waves:   26519
 k-point  5 :   0.2667 0.0000 0.0000  plane waves:   26546
 k-point  6 :   0.3333 0.0000 0.0000  plane waves:   26548
 k-point  7 :   0.4000 0.0000 0.0000  plane waves:   26512
 k-point  8 :   0.4667 0.0000 0.0000  plane waves:   26456
 k-point  9 :   0.0000 0.0667 0.0000  plane waves:   26568
 k-point 10 :   0.0667 0.0667 0.0000  plane waves:   26543
 k-point 11 :   0.1333 0.0667 0.0000  plane waves:   26541
 k-point 12 :   0.2000 0.0667 0.0000  plane waves:   26532
 k-point 13 :   0.2667 0.0667 0.0000  plane waves:   26532
 k-point 14 :   0.3333 0.0667 0.0000  plane waves:   26535
 k-point 15 :   0.4000 0.0667 0.0000  plane waves:   26509
 k-point 16 :   0.4667 0.0667 0.0000  plane waves:   26490
 k-point 17 :  -0.4667 0.0667 0.0000  plane waves:   26490
 k-point 18 :  -0.4000 0.0667 0.0000  plane waves:   26509
 k-point 19 :  -0.3333 0.0667 0.0000  plane waves:   26535
 k-point 20 :  -0.2667 0.0667 0.0000  plane waves:   26532
 k-point 21 :  -0.2000 0.0667 0.0000  plane waves:   26532
 k-point 22 :  -0.1333 0.0667 0.0000  plane waves:   26541
 k-point 23 :  -0.0667 0.0667 0.0000  plane waves:   26543
 k-point 24 :   0.0000 0.1333 0.0000  plane waves:   26600
 k-point 25 :   0.0667 0.1333 0.0000  plane waves:   26569
 k-point 26 :   0.1333 0.1333 0.0000  plane waves:   26579
 k-point 27 :   0.2000 0.1333 0.0000  plane waves:   26549
 k-point 28 :   0.2667 0.1333 0.0000  plane waves:   26524
 k-point 29 :   0.3333 0.1333 0.0000  plane waves:   26522
 k-point 30 :   0.4000 0.1333 0.0000  plane waves:   26543
 k-point 31 :   0.4667 0.1333 0.0000  plane waves:   26533
 k-point 32 :  -0.4667 0.1333 0.0000  plane waves:   26533
 k-point 33 :  -0.4000 0.1333 0.0000  plane waves:   26543
 k-point 34 :  -0.3333 0.1333 0.0000  plane waves:   26522
 k-point 35 :  -0.2667 0.1333 0.0000  plane waves:   26524
 k-point 36 :  -0.2000 0.1333 0.0000  plane waves:   26549
 k-point 37 :  -0.1333 0.1333 0.0000  plane waves:   26579
 k-point 38 :  -0.0667 0.1333 0.0000  plane waves:   26569
 k-point 39 :   0.0000 0.2000 0.0000  plane waves:   26628
 k-point 40 :   0.0667 0.2000 0.0000  plane waves:   26619
 k-point 41 :   0.1333 0.2000 0.0000  plane waves:   26559
 k-point 42 :   0.2000 0.2000 0.0000  plane waves:   26559
 k-point 43 :   0.2667 0.2000 0.0000  plane waves:   26555
 k-point 44 :   0.3333 0.2000 0.0000  plane waves:   26568
 k-point 45 :   0.4000 0.2000 0.0000  plane waves:   26536
 k-point 46 :   0.4667 0.2000 0.0000  plane waves:   26534
 k-point 47 :  -0.4667 0.2000 0.0000  plane waves:   26534
 k-point 48 :  -0.4000 0.2000 0.0000  plane waves:   26536
 k-point 49 :  -0.3333 0.2000 0.0000  plane waves:   26568
 k-point 50 :  -0.2667 0.2000 0.0000  plane waves:   26555
 k-point 51 :  -0.2000 0.2000 0.0000  plane waves:   26559
 k-point 52 :  -0.1333 0.2000 0.0000  plane waves:   26559
 k-point 53 :  -0.0667 0.2000 0.0000  plane waves:   26619
 k-point 54 :   0.0000 0.2667 0.0000  plane waves:   26592
 k-point 55 :   0.0667 0.2667 0.0000  plane waves:   26589
 k-point 56 :   0.1333 0.2667 0.0000  plane waves:   26571
 k-point 57 :   0.2000 0.2667 0.0000  plane waves:   26541
 k-point 58 :   0.2667 0.2667 0.0000  plane waves:   26587
 k-point 59 :   0.3333 0.2667 0.0000  plane waves:   26586
 k-point 60 :   0.4000 0.2667 0.0000  plane waves:   26589
 k-point 61 :   0.4667 0.2667 0.0000  plane waves:   26596
 k-point 62 :  -0.4667 0.2667 0.0000  plane waves:   26596
 k-point 63 :  -0.4000 0.2667 0.0000  plane waves:   26589
 k-point 64 :  -0.3333 0.2667 0.0000  plane waves:   26586
 k-point 65 :  -0.2667 0.2667 0.0000  plane waves:   26587
 k-point 66 :  -0.2000 0.2667 0.0000  plane waves:   26541
 k-point 67 :  -0.1333 0.2667 0.0000  plane waves:   26571
 k-point 68 :  -0.0667 0.2667 0.0000  plane waves:   26589
 k-point 69 :   0.0000 0.3333 0.0000  plane waves:   26620
 k-point 70 :   0.0667 0.3333 0.0000  plane waves:   26586
 k-point 71 :   0.1333 0.3333 0.0000  plane waves:   26564
 k-point 72 :   0.2000 0.3333 0.0000  plane waves:   26557
 k-point 73 :   0.2667 0.3333 0.0000  plane waves:   26581
 k-point 74 :   0.3333 0.3333 0.0000  plane waves:   26605
 k-point 75 :   0.4000 0.3333 0.0000  plane waves:   26629
 k-point 76 :   0.4667 0.3333 0.0000  plane waves:   26653
 k-point 77 :  -0.4667 0.3333 0.0000  plane waves:   26653
 k-point 78 :  -0.4000 0.3333 0.0000  plane waves:   26629
 k-point 79 :  -0.3333 0.3333 0.0000  plane waves:   26605
 k-point 80 :  -0.2667 0.3333 0.0000  plane waves:   26581
 k-point 81 :  -0.2000 0.3333 0.0000  plane waves:   26557
 k-point 82 :  -0.1333 0.3333 0.0000  plane waves:   26564
 k-point 83 :  -0.0667 0.3333 0.0000  plane waves:   26586
 k-point 84 :   0.0000 0.4000 0.0000  plane waves:   26572
 k-point 85 :   0.0667 0.4000 0.0000  plane waves:   26564
 k-point 86 :   0.1333 0.4000 0.0000  plane waves:   26588
 k-point 87 :   0.2000 0.4000 0.0000  plane waves:   26589
 k-point 88 :   0.2667 0.4000 0.0000  plane waves:   26584
 k-point 89 :   0.3333 0.4000 0.0000  plane waves:   26600
 k-point 90 :   0.4000 0.4000 0.0000  plane waves:   26638
 k-point 91 :   0.4667 0.4000 0.0000  plane waves:   26672
 k-point 92 :  -0.4667 0.4000 0.0000  plane waves:   26672
 k-point 93 :  -0.4000 0.4000 0.0000  plane waves:   26638
 k-point 94 :  -0.3333 0.4000 0.0000  plane waves:   26600
 k-point 95 :  -0.2667 0.4000 0.0000  plane waves:   26584
 k-point 96 :  -0.2000 0.4000 0.0000  plane waves:   26589
 k-point 97 :  -0.1333 0.4000 0.0000  plane waves:   26588
 k-point 98 :  -0.0667 0.4000 0.0000  plane waves:   26564
 k-point 99 :   0.0000 0.4667 0.0000  plane waves:   26566
 k-point ** :   0.0667 0.4667 0.0000  plane waves:   26570
 k-point ** :   0.1333 0.4667 0.0000  plane waves:   26556
 k-point ** :   0.2000 0.4667 0.0000  plane waves:   26584
 k-point ** :   0.2667 0.4667 0.0000  plane waves:   26578
 k-point ** :   0.3333 0.4667 0.0000  plane waves:   26608
 k-point ** :   0.4000 0.4667 0.0000  plane waves:   26652
 k-point ** :   0.4667 0.4667 0.0000  plane waves:   26688
 k-point ** :  -0.4667 0.4667 0.0000  plane waves:   26688
 k-point ** :  -0.4000 0.4667 0.0000  plane waves:   26652
 k-point ** :  -0.3333 0.4667 0.0000  plane waves:   26608
 k-point ** :  -0.2667 0.4667 0.0000  plane waves:   26578
 k-point ** :  -0.2000 0.4667 0.0000  plane waves:   26584
 k-point ** :  -0.1333 0.4667 0.0000  plane waves:   26556
 k-point ** :  -0.0667 0.4667 0.0000  plane waves:   26570

 maximum and minimum number of plane-waves per node :      3374     3272

 maximum number of plane-waves:     26688
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   69
   IXMIN=   -9   IYMIN=  -10   IZMIN=  -69


 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   213647. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      72974. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      84795. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

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


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.221
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time    0.0043: real time    0.0043


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


    POTLOK:  cpu time    0.1303: real time    0.1391
    SETDIJ:  cpu time    0.0010: real time    0.0011
     EDDAV:  cpu time    6.8209: real time    6.8477
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    6.9542: real time    6.9898

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) : 0.4498305E+03  (-0.1697666E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00024025
  eigenvalues    EBANDS =      -108.16808478
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       449.83054955 eV

  energy without entropy =      449.83078980  energy(sigma->0) =      449.83066967


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




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


     EDDAV:  cpu time    9.7355: real time    9.7625
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    9.7361: real time    9.7631

 eigenvalue-minimisations  : 10204
 total energy-change (2. order) :-0.4455679E+03  (-0.4266138E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -553.73626545
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.26260913 eV

  energy without entropy =        4.26260913  energy(sigma->0) =        4.26260913


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




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


     EDDAV:  cpu time    7.4876: real time    7.5087
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    7.4883: real time    7.5094

 eigenvalue-minimisations  :  7276
 total energy-change (2. order) :-0.8722160E+02  (-0.8698264E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -640.95786683
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.95899225 eV

  energy without entropy =      -82.95899225  energy(sigma->0) =      -82.95899225


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




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


     EDDAV:  cpu time    8.8707: real time    8.8948
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    8.8713: real time    8.8955

 eigenvalue-minimisations  :  9132
 total energy-change (2. order) :-0.3289853E+01  (-0.3279838E+01)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.24771940
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.24884482 eV

  energy without entropy =      -86.24884482  energy(sigma->0) =      -86.24884482


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




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


     EDDAV:  cpu time    9.2377: real time    9.2639
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3610: real time    0.3621
    MIXING:  cpu time    0.0057: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    9.6050: real time    9.6326

 eigenvalue-minimisations  :  9552
 total energy-change (2. order) :-0.6641232E-01  (-0.6628828E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5581629 magnetization 

 Broyden mixing:
  rms(total) = 0.14707E+01    rms(broyden)= 0.14707E+01
  rms(prec ) = 0.15083E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.31413172
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31525714 eV

  energy without entropy =      -86.31525714  energy(sigma->0) =      -86.31525714


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




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


    POTLOK:  cpu time    0.1103: real time    0.1107
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    8.5873: real time    8.6108
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3632: real time    0.3642
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    9.0687: real time    9.0936

 eigenvalue-minimisations  :  8808
 total energy-change (2. order) : 0.3372140E+01  (-0.6226651E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4294224 magnetization 

 Broyden mixing:
  rms(total) = 0.77734E+00    rms(broyden)= 0.77734E+00
  rms(prec ) = 0.79299E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6550
  1.6550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.08529195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21702490
  PAW double counting   =      1985.08344529    -1992.94339542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.40786663
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94311732 eV

  energy without entropy =      -82.94311732  energy(sigma->0) =      -82.94311732


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




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


    POTLOK:  cpu time    0.1093: real time    0.1098
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    8.3487: real time    8.3721
       DOS:  cpu time    0.0007: real time    0.0006
    CHARGE:  cpu time    0.3581: real time    0.3590
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    8.8232: real time    8.8481

 eigenvalue-minimisations  :  8420
 total energy-change (2. order) : 0.7981065E+00  (-0.1531633E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941468 magnetization 

 Broyden mixing:
  rms(total) = 0.30426E+00    rms(broyden)= 0.30425E+00
  rms(prec ) = 0.30918E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8141
  1.2266  2.4015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.51913819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22416898
  PAW double counting   =      2901.54855093    -2909.96152696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.63003211
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14501086 eV

  energy without entropy =      -82.14501086  energy(sigma->0) =      -82.14501086


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




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


    POTLOK:  cpu time    0.1088: real time    0.1093
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    8.5464: real time    8.5696
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3581: real time    0.3590
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    9.0211: real time    9.0458

 eigenvalue-minimisations  :  8776
 total energy-change (2. order) : 0.7798098E-01  (-0.2354291E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3959923 magnetization 

 Broyden mixing:
  rms(total) = 0.76432E-01    rms(broyden)= 0.76432E-01
  rms(prec ) = 0.80316E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7395
  1.1723  2.3214  1.7247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.89139010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96254129
  PAW double counting   =      3468.16558751    -3476.75741338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.73932168
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06702988 eV

  energy without entropy =      -82.06702988  energy(sigma->0) =      -82.06702988


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




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


    POTLOK:  cpu time    0.1088: real time    0.1092
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    8.4309: real time    8.4534
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3629: real time    0.3644
    MIXING:  cpu time    0.0062: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    8.9114: real time    8.9358

 eigenvalue-minimisations  :  8536
 total energy-change (2. order) : 0.1053272E-01  (-0.3202274E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941803 magnetization 

 Broyden mixing:
  rms(total) = 0.20665E-01    rms(broyden)= 0.20665E-01
  rms(prec ) = 0.26561E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6611
  2.4738  1.1114  1.1114  1.9478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.43264954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95122779
  PAW double counting   =      3508.13132347    -3516.69210343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.20726193
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05649716 eV

  energy without entropy =      -82.05649716  energy(sigma->0) =      -82.05649716


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




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


    POTLOK:  cpu time    0.1092: real time    0.1097
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    8.8171: real time    8.8410
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3607: real time    0.3616
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    9.2950: real time    9.3204

 eigenvalue-minimisations  :  9044
 total energy-change (2. order) : 0.3906386E-02  (-0.2803791E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938315 magnetization 

 Broyden mixing:
  rms(total) = 0.11237E-01    rms(broyden)= 0.11237E-01
  rms(prec ) = 0.17238E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6801
  2.3080  2.3080  1.0453  1.3696  1.3696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.49441010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99387436
  PAW double counting   =      3533.78506715    -3542.34209137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.18799730
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05259077 eV

  energy without entropy =      -82.05259077  energy(sigma->0) =      -82.05259077


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




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


    POTLOK:  cpu time    0.1103: real time    0.1108
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    8.1521: real time    8.1746
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.3595: real time    0.3603
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    8.6293: real time    8.6531

 eigenvalue-minimisations  :  8180
 total energy-change (2. order) : 0.1915221E-02  (-0.3431879E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942958 magnetization 

 Broyden mixing:
  rms(total) = 0.86493E-02    rms(broyden)= 0.86492E-02
  rms(prec ) = 0.12135E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7599
  3.1386  2.5493  1.7201  1.0463  1.0526  1.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.27412567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01815671
  PAW double counting   =      3520.20353960    -3528.75481580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.43639689
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05067555 eV

  energy without entropy =      -82.05067555  energy(sigma->0) =      -82.05067555


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




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


    POTLOK:  cpu time    0.1097: real time    0.1102
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    8.0528: real time    8.0768
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3592: real time    0.3600
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    8.5297: real time    8.5550

 eigenvalue-minimisations  :  8088
 total energy-change (2. order) : 0.2818921E-03  (-0.1857420E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929076 magnetization 

 Broyden mixing:
  rms(total) = 0.43947E-02    rms(broyden)= 0.43946E-02
  rms(prec ) = 0.64558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9393
  3.9183  2.6749  1.8865  1.8865  0.9518  1.1287  1.1287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.36231174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06112415
  PAW double counting   =      3524.47066268    -3533.02129663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.39153861
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05039366 eV

  energy without entropy =      -82.05039366  energy(sigma->0) =      -82.05039366


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




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


    POTLOK:  cpu time    0.1110: real time    0.1115
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    7.7699: real time    7.7905
       DOS:  cpu time    0.0007: real time    0.0006
    CHARGE:  cpu time    0.3598: real time    0.3607
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    8.2479: real time    8.2701

 eigenvalue-minimisations  :  7696
 total energy-change (2. order) :-0.1428498E-02  (-0.5668060E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926294 magnetization 

 Broyden mixing:
  rms(total) = 0.32636E-02    rms(broyden)= 0.32635E-02
  rms(prec ) = 0.40411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0458
  5.4104  2.4623  2.4623  1.7191  0.9385  1.1617  1.1058  1.1058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.33789072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06497612
  PAW double counting   =      3520.26535495    -3528.81299647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.42423253
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05182216 eV

  energy without entropy =      -82.05182216  energy(sigma->0) =      -82.05182216


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




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


    POTLOK:  cpu time    0.1105: real time    0.1110
    SETDIJ:  cpu time    0.0045: real time    0.0045
     EDDAV:  cpu time    7.9408: real time    7.9631
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3589: real time    0.3599
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    8.4239: real time    8.4478

 eigenvalue-minimisations  :  7944
 total energy-change (2. order) :-0.7213080E-03  (-0.1644537E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926926 magnetization 

 Broyden mixing:
  rms(total) = 0.14765E-02    rms(broyden)= 0.14765E-02
  rms(prec ) = 0.19886E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2237
  6.5726  3.0329  2.3475  2.1999  1.5165  1.1525  1.1525  0.9570  1.0816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.27930681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07035530
  PAW double counting   =      3520.57918451    -3529.12805829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.48768466
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05254347 eV

  energy without entropy =      -82.05254347  energy(sigma->0) =      -82.05254347


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




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


    POTLOK:  cpu time    0.1097: real time    0.1101
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    7.5454: real time    7.5659
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3589: real time    0.3599
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    8.0236: real time    8.0456

 eigenvalue-minimisations  :  7384
 total energy-change (2. order) :-0.8543315E-03  (-0.1012359E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927248 magnetization 

 Broyden mixing:
  rms(total) = 0.87211E-03    rms(broyden)= 0.87210E-03
  rms(prec ) = 0.10658E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2312
  7.2141  3.3702  2.5017  2.0677  1.7031  1.1490  1.1490  1.2272  0.9598  0.9699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.28782397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736418
  PAW double counting   =      3520.31903019    -3528.86851577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.47641891
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05339780 eV

  energy without entropy =      -82.05339780  energy(sigma->0) =      -82.05339780


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




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


    POTLOK:  cpu time    0.1091: real time    0.1096
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    7.6854: real time    7.7062
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3582: real time    0.3592
    MIXING:  cpu time    0.0065: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    8.1608: real time    8.1832

 eigenvalue-minimisations  :  7580
 total energy-change (2. order) :-0.3647077E-03  (-0.2339554E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926841 magnetization 

 Broyden mixing:
  rms(total) = 0.63446E-03    rms(broyden)= 0.63446E-03
  rms(prec ) = 0.74769E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3933
  7.8252  4.3419  2.5935  2.5935  2.0674  1.5960  1.1485  1.1485  1.0881  1.0036
  0.9199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.54913061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06809390
  PAW double counting   =      3520.79465303    -3529.34413296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21621236
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05376251 eV

  energy without entropy =      -82.05376251  energy(sigma->0) =      -82.05376251


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




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


    POTLOK:  cpu time    0.1080: real time    0.1085
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    7.1698: real time    7.1891
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3618: real time    0.3628
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    7.6486: real time    7.6694

 eigenvalue-minimisations  :  6900
 total energy-change (2. order) :-0.3402033E-03  (-0.6287333E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926199 magnetization 

 Broyden mixing:
  rms(total) = 0.46055E-03    rms(broyden)= 0.46055E-03
  rms(prec ) = 0.49700E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3911
  7.9098  5.0407  2.8055  2.5562  1.8192  1.6272  1.6272  1.1599  1.1599  1.0213
  1.0213  0.9448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69191953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06783044
  PAW double counting   =      3520.81365875    -3529.36241163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07422721
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05410271 eV

  energy without entropy =      -82.05410271  energy(sigma->0) =      -82.05410271


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




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


    POTLOK:  cpu time    0.1083: real time    0.1088
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    7.7945: real time    7.8172
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3632: real time    0.3647
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    8.2757: real time    8.3003

 eigenvalue-minimisations  :  7736
 total energy-change (2. order) :-0.5497108E-04  (-0.6558395E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926629 magnetization 

 Broyden mixing:
  rms(total) = 0.14525E-03    rms(broyden)= 0.14524E-03
  rms(prec ) = 0.18547E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3820
  8.1750  5.2643  2.9136  2.6005  2.0713  2.0713  1.3882  1.1857  1.1857  0.9628
  0.9628  1.0921  1.0921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75649200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06765918
  PAW double counting   =      3520.70815680    -3529.25715455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.00929360
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05415768 eV

  energy without entropy =      -82.05415768  energy(sigma->0) =      -82.05415768


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




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


    POTLOK:  cpu time    0.1099: real time    0.1103
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    7.3041: real time    7.3238
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3612: real time    0.3623
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    7.7839: real time    7.8051

 eigenvalue-minimisations  :  7048
 total energy-change (2. order) :-0.4338145E-04  (-0.3565436E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926555 magnetization 

 Broyden mixing:
  rms(total) = 0.70312E-04    rms(broyden)= 0.70312E-04
  rms(prec ) = 0.99685E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3753
  8.0320  5.8925  3.0325  2.7019  2.5514  1.9069  1.5829  1.1887  1.1887  0.9432
  1.0269  1.0468  1.0799  1.0799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.77001241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06725841
  PAW double counting   =      3520.68014953    -3529.22914254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99542053
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05420106 eV

  energy without entropy =      -82.05420106  energy(sigma->0) =      -82.05420106


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




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


    POTLOK:  cpu time    0.1099: real time    0.1103
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    7.2298: real time    7.2507
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3608: real time    0.3618
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    7.7090: real time    7.7313

 eigenvalue-minimisations  :  6980
 total energy-change (2. order) :-0.1831587E-04  (-0.9411439E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926552 magnetization 

 Broyden mixing:
  rms(total) = 0.51821E-04    rms(broyden)= 0.51821E-04
  rms(prec ) = 0.68964E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4030
  8.1412  6.2634  3.7052  2.8119  2.4220  1.8971  1.8971  1.3185  1.2033  1.2033
  1.1538  1.1538  0.9554  0.9593  0.9593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.79854303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734335
  PAW double counting   =      3520.68336394    -3529.23242128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96692885
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05421938 eV

  energy without entropy =      -82.05421938  energy(sigma->0) =      -82.05421938


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




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


    POTLOK:  cpu time    0.1098: real time    0.1103
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    6.6918: real time    6.7106
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3609: real time    0.3618
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    7.1716: real time    7.1919

 eigenvalue-minimisations  :  6284
 total energy-change (2. order) :-0.1168348E-04  (-0.4970216E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926529 magnetization 

 Broyden mixing:
  rms(total) = 0.25699E-04    rms(broyden)= 0.25699E-04
  rms(prec ) = 0.35070E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4570
  8.0695  7.0388  4.3895  2.8628  2.5204  2.3776  1.8915  1.5673  1.2061  1.2061
  1.1363  1.1363  1.0119  1.0119  0.9526  0.9337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.81900118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06732922
  PAW double counting   =      3520.65981452    -3529.20883192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94650818
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423106 eV

  energy without entropy =      -82.05423106  energy(sigma->0) =      -82.05423106


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




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


    POTLOK:  cpu time    0.1102: real time    0.1107
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    6.5334: real time    6.5524
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3594: real time    0.3604
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    7.0118: real time    7.0322

 eigenvalue-minimisations  :  6000
 total energy-change (2. order) :-0.4589271E-05  (-0.7247827E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926496 magnetization 

 Broyden mixing:
  rms(total) = 0.29712E-04    rms(broyden)= 0.29712E-04
  rms(prec ) = 0.32674E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5173
  7.8307  7.8307  4.8145  3.0154  2.5883  2.5883  2.1561  1.8471  1.5477  1.1880
  1.1880  1.1698  1.1698  0.9935  0.9675  0.9675  0.9318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83097157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735383
  PAW double counting   =      3520.70275840    -3529.25175564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93458716
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423565 eV

  energy without entropy =      -82.05423565  energy(sigma->0) =      -82.05423565


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




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


    POTLOK:  cpu time    0.1103: real time    0.1108
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    6.4210: real time    6.4382
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3611: real time    0.3622
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    6.9030: real time    6.9218

 eigenvalue-minimisations  :  5832
 total energy-change (2. order) :-0.2562273E-05  (-0.3430599E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926532 magnetization 

 Broyden mixing:
  rms(total) = 0.11317E-04    rms(broyden)= 0.11317E-04
  rms(prec ) = 0.12348E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5052
  8.1367  8.1367  5.2803  3.3824  2.6767  2.5617  2.0261  1.9931  1.5224  1.1973
  1.1973  1.1524  1.1524  1.0003  0.9653  0.9653  0.8735  0.8735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83865653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736583
  PAW double counting   =      3520.68780554    -3529.23681612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92690343
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423821 eV

  energy without entropy =      -82.05423821  energy(sigma->0) =      -82.05423821


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




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


    POTLOK:  cpu time    0.1105: real time    0.1111
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    6.5117: real time    6.5297
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3590: real time    0.3598
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    6.9902: real time    7.0098

 eigenvalue-minimisations  :  5968
 total energy-change (2. order) :-0.4020249E-06  (-0.4121596E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926521 magnetization 

 Broyden mixing:
  rms(total) = 0.81915E-05    rms(broyden)= 0.81914E-05
  rms(prec ) = 0.87966E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5358
  8.5802  8.4383  5.5926  3.8049  2.8041  2.4262  2.2450  1.9378  1.5685  1.3013
  1.3013  1.1579  1.1579  0.9743  0.9743  1.0722  1.0000  0.9530  0.8907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83982596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736609
  PAW double counting   =      3520.69058029    -3529.23959122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92573430
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423862 eV

  energy without entropy =      -82.05423862  energy(sigma->0) =      -82.05423862


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




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


    POTLOK:  cpu time    0.1111: real time    0.1115
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    6.1106: real time    6.1272
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3593: real time    0.3602
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    6.5915: real time    6.6094

 eigenvalue-minimisations  :  5420
 total energy-change (2. order) :-0.3003447E-06  (-0.2054350E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926519 magnetization 

 Broyden mixing:
  rms(total) = 0.41834E-05    rms(broyden)= 0.41834E-05
  rms(prec ) = 0.44579E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5430
  9.1933  8.2568  5.7725  4.0339  2.7961  2.5475  2.5025  1.9392  1.9392  1.4036
  1.1736  1.1736  1.1807  1.1807  1.0549  0.9878  0.9878  0.9517  0.8925  0.8925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84012872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736763
  PAW double counting   =      3520.69198902    -3529.24099873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92543460
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423892 eV

  energy without entropy =      -82.05423892  energy(sigma->0) =      -82.05423892


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




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


    POTLOK:  cpu time    0.1114: real time    0.1119
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    6.3891: real time    6.4060
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3573: real time    0.3582
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    6.8669: real time    6.8853

 eigenvalue-minimisations  :  5824
 total energy-change (2. order) :-0.1177395E-06  (-0.1270388E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926515 magnetization 

 Broyden mixing:
  rms(total) = 0.20869E-05    rms(broyden)= 0.20869E-05
  rms(prec ) = 0.21531E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5137
  9.3435  8.2391  5.8204  4.0984  2.9326  2.5913  2.3436  2.3436  1.8163  1.4246
  1.2346  1.2346  1.1676  1.1676  1.1531  1.1531  1.0207  0.9581  0.9581  0.9219
  0.8648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83992919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736531
  PAW double counting   =      3520.68838915    -3529.23739749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92563331
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423903 eV

  energy without entropy =      -82.05423903  energy(sigma->0) =      -82.05423903


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.1118: real time    0.1123
    SETDIJ:  cpu time    0.0012: real time    0.0013
     EDDAV:  cpu time    6.5940: real time    6.6123
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3575: real time    0.3584
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    7.0732: real time    7.0929

 eigenvalue-minimisations  :  6092
 total energy-change (2. order) :-0.2350316E-07  (-0.1927129E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926518 magnetization 

 Broyden mixing:
  rms(total) = 0.49412E-06    rms(broyden)= 0.49409E-06
  rms(prec ) = 0.53949E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4990
  9.3818  8.2890  5.8841  4.3255  3.0533  2.8257  2.5011  2.1361  1.7642  1.7152
  1.3653  1.3653  1.1639  1.1639  1.1556  1.1556  1.0965  0.9140  0.9140  0.9510
  0.9280  0.9280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83987272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736181
  PAW double counting   =      3520.68870775    -3529.23771652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92568587
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423906 eV

  energy without entropy =      -82.05423906  energy(sigma->0) =      -82.05423906


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.1124: real time    0.1129
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    6.0617: real time    6.0789
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3581: real time    0.3590
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    6.5423: real time    6.5609

 eigenvalue-minimisations  :  5384
 total energy-change (2. order) :-0.1030594E-07  (-0.6556253E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926518 magnetization 

 Broyden mixing:
  rms(total) = 0.51136E-06    rms(broyden)= 0.51136E-06
  rms(prec ) = 0.53407E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4461
  9.3956  8.2886  5.8914  4.3508  3.1534  2.7762  2.4935  1.9765  1.9765  1.6879
  1.3968  1.3968  1.2027  1.2027  1.1751  1.1751  1.1267  0.9598  0.9598  0.9642
  0.9642  0.9208  0.8244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83981092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736088
  PAW double counting   =      3520.68886718    -3529.23787640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92574629
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423907 eV

  energy without entropy =      -82.05423907  energy(sigma->0) =      -82.05423907


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.1129: real time    0.1135
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    7.1508: real time    7.1705
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    7.2656: real time    7.2860

 eigenvalue-minimisations  :  6816
 total energy-change (2. order) :-0.1846729E-08  (-0.8069279E-12)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926518 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83983845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736159
  PAW double counting   =      3520.68883130    -3529.23784074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571925
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423907 eV

  energy without entropy =      -82.05423907  energy(sigma->0) =      -82.05423907


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




 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 -59.7779       2 -59.7785       3 -59.7783       4 -59.7788       5 -40.6243
       6 -40.6203       7 -40.6212       8 -40.6226       9 -72.5511      10 -72.5513
      11 -72.5512      12 -72.5513
 
 
 
 E-fermi :  -3.0659     XC(G=0):  -1.9598     alpha+bet : -1.6608


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7165      2.00000
      2     -21.3816      2.00000
      3     -20.6296      2.00000
      4     -20.4253      2.00000
      5     -17.2649      2.00000
      6     -15.5161      2.00000
      7     -14.8875      2.00000
      8     -13.4850      2.00000
      9     -12.6372      2.00000
     10     -12.2239      2.00000
     11     -11.0312      2.00000
     12     -11.0289      2.00000
     13      -9.9204      2.00000
     14      -9.3140      2.00000
     15      -8.4783      2.00000
     16      -7.6971      2.00000
     17      -5.1007      2.00000
     18      -4.0455      2.00000
     19      -3.7239      2.00000
     20      -3.1672      2.00000
     21       0.4817      0.00000
     22       0.5559      0.00000
     23       1.3727      0.00000
     24       1.5921      0.00000
     25       1.9582      0.00000
     26       2.3829      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.0667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6859      2.00000
      2     -21.3591      2.00000
      3     -20.6157      2.00000
      4     -20.6138      2.00000
      5     -17.0422      2.00000
      6     -15.6465      2.00000
      7     -15.0308      2.00000
      8     -13.4117      2.00000
      9     -12.6118      2.00000
     10     -12.0695      2.00000
     11     -11.0037      2.00000
     12     -10.9153      2.00000
     13      -9.9405      2.00000
     14      -9.3684      2.00000
     15      -8.5371      2.00000
     16      -7.7425      2.00000
     17      -5.0844      2.00000
     18      -4.0736      2.00000
     19      -3.7772      2.00000
     20      -3.1942      2.00000
     21       0.5074      0.00000
     22       0.5899      0.00000
     23       1.4140      0.00000
     24       1.6318      0.00000
     25       1.9972      0.00000
     26       2.4185      0.00000
     27       2.5631      0.00000
     28       2.7960      0.00000

 k-point     3 :       0.1333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5945      2.00000
      2     -21.2925      2.00000
      3     -21.0707      2.00000
      4     -20.5714      2.00000
      5     -16.4894      2.00000
      6     -15.9697      2.00000
      7     -15.3764      2.00000
      8     -13.2444      2.00000
      9     -12.5371      2.00000
     10     -11.6798      2.00000
     11     -10.9298      2.00000
     12     -10.6043      2.00000
     13     -10.0068      2.00000
     14      -9.5211      2.00000
     15      -8.7024      2.00000
     16      -7.8661      2.00000
     17      -5.0333      2.00000
     18      -4.1675      2.00000
     19      -3.9275      2.00000
     20      -3.2738      2.00000
     21       0.5876      0.00000
     22       0.6936      0.00000
     23       1.5380      0.00000
     24       1.7514      0.00000
     25       2.1144      0.00000
     26       2.5266      0.00000
     27       2.8366      0.00000
     28       2.9444      0.00000

 k-point     4 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4425      2.00000
      2     -21.6326      2.00000
      3     -21.1850      2.00000
      4     -20.5077      2.00000
      5     -16.3686      2.00000
      6     -15.8039      2.00000
      7     -15.7732      2.00000
      8     -13.0357      2.00000
      9     -12.4178      2.00000
     10     -11.1980      2.00000
     11     -10.8148      2.00000
     12     -10.1802      2.00000
     13     -10.1350      2.00000
     14      -9.7322      2.00000
     15      -8.9427      2.00000
     16      -8.0384      2.00000
     17      -4.9437      2.00000
     18      -4.3405      2.00000
     19      -4.1500      2.00000
     20      -3.4003      2.00000
     21       0.7299      0.00000
     22       0.8709      0.00000
     23       1.7450      0.00000
     24       1.9522      0.00000
     25       2.3112      0.00000
     26       2.7092      0.00000
     27       3.1011      0.00000
     28       3.2674      0.00000

 k-point     5 :       0.2667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2304      2.00000
      2     -22.2161      2.00000
      3     -21.0426      2.00000
      4     -20.4374      2.00000
      5     -16.7565      2.00000
      6     -16.2414      2.00000
      7     -14.9903      2.00000
      8     -12.7942      2.00000
      9     -12.2657      2.00000
     10     -10.8189      2.00000
     11     -10.6799      2.00000
     12     -10.3389      2.00000
     13      -9.8749      2.00000
     14      -9.7312      2.00000
     15      -9.2065      2.00000
     16      -8.2338      2.00000
     17      -4.8157      2.00000
     18      -4.5797      2.00000
     19      -4.4109      2.00000
     20      -3.5625      2.00000
     21       0.9416      0.00000
     22       1.1265      0.00000
     23       2.0352      0.00000
     24       2.2347      0.00000
     25       2.5895      0.00000
     26       2.9589      0.00000
     27       3.2767      0.00000
     28       3.5130      0.00000

 k-point     6 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9591      2.00000
      2     -22.7835      2.00000
      3     -20.8754      2.00000
      4     -20.3823      2.00000
      5     -17.0736      2.00000
      6     -16.6454      2.00000
      7     -14.1968      2.00000
      8     -12.5173      2.00000
      9     -12.1108      2.00000
     10     -10.8408      2.00000
     11     -10.6083      2.00000
     12     -10.5822      2.00000
     13      -9.6921      2.00000
     14      -9.4075      2.00000
     15      -9.3368      2.00000
     16      -8.4483      2.00000
     17      -4.8329      2.00000
     18      -4.6741      2.00000
     19      -4.6562      2.00000
     20      -3.7447      2.00000
     21       1.2258      0.00000
     22       1.4625      0.00000
     23       2.4089      0.00000
     24       2.5974      0.00000
     25       2.9507      0.00000
     26       3.1929      0.00000
     27       3.3184      0.00000
     28       3.4697      0.00000

 k-point     7 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6300      2.00000
      2     -23.3166      2.00000
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     10     -11.1379      2.00000
     11     -10.8627      2.00000
     12     -10.6186      2.00000
     13      -9.4248      2.00000
     14      -9.3437      2.00000
     15      -9.0672      2.00000
     16      -8.6943      2.00000
     17      -5.0272      2.00000
     18      -4.9023      2.00000
     19      -4.4784      2.00000
     20      -3.9312      2.00000
     21       1.5772      0.00000
     22       1.8766      0.00000
     23       2.8538      0.00000
     24       2.8659      0.00000
     25       3.0103      0.00000
     26       3.2216      0.00000
     27       3.3940      0.00000
     28       3.5123      0.00000

 k-point     8 :       0.4667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2446      2.00000
      2     -23.8055      2.00000
      3     -20.5390      2.00000
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     10     -11.4986      2.00000
     11     -10.9233      2.00000
     12     -10.7821      2.00000
     13      -9.2441      2.00000
     14      -9.0751      2.00000
     15      -8.9744      2.00000
     16      -8.9718      2.00000
     17      -5.1070      2.00000
     18      -5.0582      2.00000
     19      -4.2957      2.00000
     20      -4.1142      2.00000
     21       1.9791      0.00000
     22       2.3633      0.00000
     23       2.4055      0.00000
     24       2.9143      0.00000
     25       3.1052      0.00000
     26       3.2586      0.00000
     27       3.4059      0.00000
     28       3.6096      0.00000

 k-point     9 :       0.0000    0.0667    0.0000
  band No.  band energies     occupation 
      1     -25.6920      2.00000
      2     -21.6180      2.00000
      3     -20.4166      2.00000
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      8     -13.4492      2.00000
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     10     -12.3273      2.00000
     11     -11.0079      2.00000
     12     -10.8993      2.00000
     13      -9.9042      2.00000
     14      -9.2901      2.00000
     15      -8.5400      2.00000
     16      -7.6818      2.00000
     17      -5.1238      2.00000
     18      -4.0548      2.00000
     19      -3.7400      2.00000
     20      -3.1895      2.00000
     21       0.5026      0.00000
     22       0.5758      0.00000
     23       1.4075      0.00000
     24       1.6263      0.00000
     25       1.9846      0.00000
     26       2.4159      0.00000
     27       2.4983      0.00000
     28       2.6143      0.00000

 k-point    10 :       0.0667    0.0667    0.0000
  band No.  band energies     occupation 
      1     -25.6615      2.00000
      2     -21.5942      2.00000
      3     -20.5953      2.00000
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      8     -13.3727      2.00000
      9     -12.6878      2.00000
     10     -12.1778      2.00000
     11     -10.9870      2.00000
     12     -10.7834      2.00000
     13      -9.9243      2.00000
     14      -9.3435      2.00000
     15      -8.5950      2.00000
     16      -7.7257      2.00000
     17      -5.1088      2.00000
     18      -4.0827      2.00000
     19      -3.7927      2.00000
     20      -3.2173      2.00000
     21       0.5285      0.00000
     22       0.6096      0.00000
     23       1.4488      0.00000
     24       1.6660      0.00000
     25       2.0232      0.00000
     26       2.4512      0.00000
     27       2.5821      0.00000
     28       2.6963      0.00000

 k-point    11 :       0.1333    0.0667    0.0000
  band No.  band energies     occupation 
      1     -25.5701      2.00000
      2     -21.5238      2.00000
      3     -21.0502      2.00000
      4     -20.3729      2.00000
      5     -16.4833      2.00000
      6     -16.1847      2.00000
      7     -15.1320      2.00000
      8     -13.1999      2.00000
      9     -12.6070      2.00000
     10     -11.7944      2.00000
     11     -10.9288      2.00000
     12     -10.4763      2.00000
     13      -9.9884      2.00000
     14      -9.4933      2.00000
     15      -8.7466      2.00000
     16      -7.8479      2.00000
     17      -5.0611      2.00000
     18      -4.1757      2.00000
     19      -3.9412      2.00000
     20      -3.2987      2.00000
     21       0.6093      0.00000
     22       0.7124      0.00000
     23       1.5727      0.00000
     24       1.7858      0.00000
     25       2.1393      0.00000
     26       2.5595      0.00000
     27       2.8135      0.00000
     28       2.8946      0.00000

 k-point    12 :       0.2000    0.0667    0.0000
  band No.  band energies     occupation 
      1     -25.4181      2.00000
      2     -21.6113      2.00000
      3     -21.4091      2.00000
      4     -20.3305      2.00000
      5     -16.5591      2.00000
      6     -15.7732      2.00000
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      8     -12.9874      2.00000
      9     -12.4771      2.00000
     10     -11.3056      2.00000
     11     -10.8522      2.00000
     12     -10.0989      2.00000
     13     -10.0730      2.00000
     14      -9.6973      2.00000
     15      -8.9625      2.00000
     16      -8.0233      2.00000
     17      -4.9761      2.00000
     18      -4.3468      2.00000
     19      -4.1611      2.00000
     20      -3.4278      2.00000
     21       0.7525      0.00000
     22       0.8880      0.00000
     23       1.7796      0.00000
     24       1.9867      0.00000
     25       2.3343      0.00000
     26       2.7423      0.00000
     27       3.1045      0.00000
     28       3.1194      0.00000

 k-point    13 :       0.2667    0.0667    0.0000
  band No.  band energies     occupation 
      1     -25.2062      2.00000
      2     -22.1942      2.00000
      3     -21.2548      2.00000
      4     -20.2957      2.00000
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      8     -12.7444      2.00000
      9     -12.3094      2.00000
     10     -10.8817      2.00000
     11     -10.8150      2.00000
     12     -10.2252      2.00000
     13      -9.9115      2.00000
     14      -9.6028      2.00000
     15      -9.2011      2.00000
     16      -8.2253      2.00000
     17      -4.8526      2.00000
     18      -4.5833      2.00000
     19      -4.4198      2.00000
     20      -3.5929      2.00000
     21       0.9653      0.00000
     22       1.1413      0.00000
     23       2.0696      0.00000
     24       2.2694      0.00000
     25       2.6104      0.00000
     26       2.9886      0.00000
     27       3.2743      0.00000
     28       3.4192      0.00000

 k-point    14 :       0.3333    0.0667    0.0000
  band No.  band energies     occupation 
      1     -24.9351      2.00000
      2     -22.7610      2.00000
      3     -21.0686      2.00000
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      8     -12.4675      2.00000
      9     -12.1386      2.00000
     10     -10.9077      2.00000
     11     -10.8309      2.00000
     12     -10.3088      2.00000
     13      -9.7656      2.00000
     14      -9.3909      2.00000
     15      -9.2497      2.00000
     16      -8.4443      2.00000
     17      -4.8343      2.00000
     18      -4.6971      2.00000
     19      -4.6810      2.00000
     20      -3.7779      2.00000
     21       1.2503      0.00000
     22       1.4745      0.00000
     23       2.4430      0.00000
     24       2.6316      0.00000
     25       2.9690      0.00000
     26       3.1327      0.00000
     27       3.3794      0.00000
     28       3.5412      0.00000

 k-point    15 :       0.4000    0.0667    0.0000
  band No.  band energies     occupation 
      1     -24.6061      2.00000
      2     -23.2936      2.00000
      3     -20.8630      2.00000
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      5     -17.2945      2.00000
      6     -16.8125      2.00000
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      8     -12.1563      2.00000
      9     -12.0796      2.00000
     10     -11.1034      2.00000
     11     -11.0337      2.00000
     12     -10.4471      2.00000
     13      -9.4079      2.00000
     14      -9.4057      2.00000
     15      -9.0187      2.00000
     16      -8.6893      2.00000
     17      -5.0279      2.00000
     18      -4.9075      2.00000
     19      -4.5213      2.00000
     20      -3.9676      2.00000
     21       1.6022      0.00000
     22       1.8856      0.00000
     23       2.8291      0.00000
     24       2.8997      0.00000
     25       3.0565      0.00000
     26       3.2675      0.00000
     27       3.4076      0.00000
     28       3.5042      0.00000

 k-point    16 :       0.4667    0.0667    0.0000
  band No.  band energies     occupation 
      1     -24.2210      2.00000
      2     -23.7822      2.00000
      3     -20.6571      2.00000
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      5     -17.2675      2.00000
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      8     -12.3210      2.00000
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     10     -11.4561      2.00000
     11     -10.9523      2.00000
     12     -10.7014      2.00000
     13      -9.2267      2.00000
     14      -9.1079      2.00000
     15      -8.9668      2.00000
     16      -8.9612      2.00000
     17      -5.1085      2.00000
     18      -5.0615      2.00000
     19      -4.3381      2.00000
     20      -4.1542      2.00000
     21       2.0033      0.00000
     22       2.3687      0.00000
     23       2.4232      0.00000
     24       2.9144      0.00000
     25       3.1254      0.00000
     26       3.2862      0.00000
     27       3.4392      0.00000
     28       3.6448      0.00000

 k-point    17 :      -0.4667    0.0667    0.0000
  band No.  band energies     occupation 
      1     -24.2210      2.00000
      2     -23.7822      2.00000
      3     -20.6571      2.00000
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     10     -11.4562      2.00000
     11     -10.9519      2.00000
     12     -10.7015      2.00000
     13      -9.2264      2.00000
     14      -9.1070      2.00000
     15      -8.9676      2.00000
     16      -8.9615      2.00000
     17      -5.1087      2.00000
     18      -5.0614      2.00000
     19      -4.3385      2.00000
     20      -4.1537      2.00000
     21       2.0032      0.00000
     22       2.3687      0.00000
     23       2.4231      0.00000
     24       2.9145      0.00000
     25       3.1258      0.00000
     26       3.2859      0.00000
     27       3.4392      0.00000
     28       3.6448      0.00000

 k-point    18 :      -0.4000    0.0667    0.0000
  band No.  band energies     occupation 
      1     -24.6061      2.00000
      2     -23.2936      2.00000
      3     -20.8630      2.00000
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     10     -11.1036      2.00000
     11     -11.0334      2.00000
     12     -10.4468      2.00000
     13      -9.4071      2.00000
     14      -9.4053      2.00000
     15      -9.0196      2.00000
     16      -8.6896      2.00000
     17      -5.0281      2.00000
     18      -4.9073      2.00000
     19      -4.5217      2.00000
     20      -3.9672      2.00000
     21       1.6020      0.00000
     22       1.8856      0.00000
     23       2.8287      0.00000
     24       2.8997      0.00000
     25       3.0565      0.00000
     26       3.2679      0.00000
     27       3.4076      0.00000
     28       3.5042      0.00000

 k-point    19 :      -0.3333    0.0667    0.0000
  band No.  band energies     occupation 
      1     -24.9351      2.00000
      2     -22.7610      2.00000
      3     -21.0686      2.00000
      4     -20.2942      2.00000
      5     -17.1677      2.00000
      6     -16.4439      2.00000
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      8     -12.4674      2.00000
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     10     -10.9079      2.00000
     11     -10.8311      2.00000
     12     -10.3080      2.00000
     13      -9.7645      2.00000
     14      -9.3909      2.00000
     15      -9.2506      2.00000
     16      -8.4446      2.00000
     17      -4.8345      2.00000
     18      -4.6975      2.00000
     19      -4.6808      2.00000
     20      -3.7775      2.00000
     21       1.2502      0.00000
     22       1.4745      0.00000
     23       2.4430      0.00000
     24       2.6316      0.00000
     25       2.9689      0.00000
     26       3.1320      0.00000
     27       3.3793      0.00000
     28       3.5428      0.00000

 k-point    20 :      -0.2667    0.0667    0.0000
  band No.  band energies     occupation 
      1     -25.2062      2.00000
      2     -22.1942      2.00000
      3     -21.2548      2.00000
      4     -20.2957      2.00000
      5     -16.9076      2.00000
      6     -16.0188      2.00000
      7     -14.9997      2.00000
      8     -12.7443      2.00000
      9     -12.3096      2.00000
     10     -10.8815      2.00000
     11     -10.8156      2.00000
     12     -10.2242      2.00000
     13      -9.9107      2.00000
     14      -9.6036      2.00000
     15      -9.2011      2.00000
     16      -8.2256      2.00000
     17      -4.8530      2.00000
     18      -4.5835      2.00000
     19      -4.4195      2.00000
     20      -3.5926      2.00000
     21       0.9652      0.00000
     22       1.1413      0.00000
     23       2.0696      0.00000
     24       2.2694      0.00000
     25       2.6104      0.00000
     26       2.9884      0.00000
     27       3.2739      0.00000
     28       3.4191      0.00000

 k-point    21 :      -0.2000    0.0667    0.0000
  band No.  band energies     occupation 
      1     -25.4181      2.00000
      2     -21.6113      2.00000
      3     -21.4091      2.00000
      4     -20.3305      2.00000
      5     -16.5587      2.00000
      6     -15.7732      2.00000
      7     -15.5679      2.00000
      8     -12.9873      2.00000
      9     -12.4772      2.00000
     10     -11.3050      2.00000
     11     -10.8526      2.00000
     12     -10.0983      2.00000
     13     -10.0735      2.00000
     14      -9.6971      2.00000
     15      -8.9624      2.00000
     16      -8.0235      2.00000
     17      -4.9764      2.00000
     18      -4.3469      2.00000
     19      -4.1609      2.00000
     20      -3.4276      2.00000
     21       0.7524      0.00000
     22       0.8880      0.00000
     23       1.7796      0.00000
     24       1.9867      0.00000
     25       2.3343      0.00000
     26       2.7422      0.00000
     27       3.1045      0.00000
     28       3.1194      0.00000

 k-point    22 :      -0.1333    0.0667    0.0000
  band No.  band energies     occupation 
      1     -25.5701      2.00000
      2     -21.5238      2.00000
      3     -21.0502      2.00000
      4     -20.3729      2.00000
      5     -16.4833      2.00000
      6     -16.1843      2.00000
      7     -15.1327      2.00000
      8     -13.1998      2.00000
      9     -12.6071      2.00000
     10     -11.7938      2.00000
     11     -10.9290      2.00000
     12     -10.4768      2.00000
     13      -9.9880      2.00000
     14      -9.4932      2.00000
     15      -8.7465      2.00000
     16      -7.8481      2.00000
     17      -5.0614      2.00000
     18      -4.1759      2.00000
     19      -3.9410      2.00000
     20      -3.2986      2.00000
     21       0.6093      0.00000
     22       0.7124      0.00000
     23       1.5727      0.00000
     24       1.7858      0.00000
     25       2.1393      0.00000
     26       2.5594      0.00000
     27       2.8136      0.00000
     28       2.8949      0.00000

 k-point    23 :      -0.0667    0.0667    0.0000
  band No.  band energies     occupation 
      1     -25.6615      2.00000
      2     -21.5942      2.00000
      3     -20.5953      2.00000
      4     -20.4048      2.00000
      5     -17.0325      2.00000
      6     -15.8744      2.00000
      7     -14.7836      2.00000
      8     -13.3726      2.00000
      9     -12.6878      2.00000
     10     -12.1773      2.00000
     11     -10.9871      2.00000
     12     -10.7837      2.00000
     13      -9.9242      2.00000
     14      -9.3434      2.00000
     15      -8.5950      2.00000
     16      -7.7258      2.00000
     17      -5.1089      2.00000
     18      -4.0828      2.00000
     19      -3.7925      2.00000
     20      -3.2172      2.00000
     21       0.5285      0.00000
     22       0.6096      0.00000
     23       1.4488      0.00000
     24       1.6660      0.00000
     25       2.0232      0.00000
     26       2.4512      0.00000
     27       2.5822      0.00000
     28       2.6965      0.00000

 k-point    24 :       0.0000    0.1333    0.0000
  band No.  band energies     occupation 
      1     -25.6188      2.00000
      2     -22.0477      2.00000
      3     -20.3485      2.00000
      4     -20.0600      2.00000
      5     -17.2228      2.00000
      6     -16.1208      2.00000
      7     -14.2128      2.00000
      8     -13.3736      2.00000
      9     -12.9185      2.00000
     10     -12.5110      2.00000
     11     -10.9668      2.00000
     12     -10.6035      2.00000
     13      -9.8687      2.00000
     14      -9.2195      2.00000
     15      -8.7043      2.00000
     16      -7.6507      2.00000
     17      -5.1838      2.00000
     18      -4.0829      2.00000
     19      -3.7932      2.00000
     20      -3.2562      2.00000
     21       0.5674      0.00000
     22       0.6357      0.00000
     23       1.5120      0.00000
     24       1.7292      0.00000
     25       2.0610      0.00000
     26       2.5147      0.00000
     27       2.5756      0.00000
     28       2.5820      0.00000

 k-point    25 :       0.0667    0.1333    0.0000
  band No.  band energies     occupation 
      1     -25.5883      2.00000
      2     -22.0223      2.00000
      3     -20.5366      2.00000
      4     -20.0575      2.00000
      5     -17.0052      2.00000
      6     -16.2354      2.00000
      7     -14.3585      2.00000
      8     -13.2827      2.00000
      9     -12.8863      2.00000
     10     -12.3778      2.00000
     11     -10.9587      2.00000
     12     -10.4911      2.00000
     13      -9.8884      2.00000
     14      -9.2693      2.00000
     15      -8.7476      2.00000
     16      -7.6904      2.00000
     17      -5.1727      2.00000
     18      -4.1101      2.00000
     19      -3.8443      2.00000
     20      -3.2858      2.00000
     21       0.5939      0.00000
     22       0.6687      0.00000
     23       1.5532      0.00000
     24       1.7691      0.00000
     25       2.0983      0.00000
     26       2.5488      0.00000
     27       2.6376      0.00000
     28       2.6662      0.00000

 k-point    26 :       0.1333    0.1333    0.0000
  band No.  band energies     occupation 
      1     -25.4970      2.00000
      2     -21.9465      2.00000
      3     -20.9892      2.00000
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 k-point    27 :       0.2000    0.1333    0.0000
  band No.  band energies     occupation 
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 k-point    28 :       0.2667    0.1333    0.0000
  band No.  band energies     occupation 
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 k-point    29 :       0.3333    0.1333    0.0000
  band No.  band energies     occupation 
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 k-point    30 :       0.4000    0.1333    0.0000
  band No.  band energies     occupation 
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     27       3.4296      0.00000
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 k-point    31 :       0.4667    0.1333    0.0000
  band No.  band energies     occupation 
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 k-point    32 :      -0.4667    0.1333    0.0000
  band No.  band energies     occupation 
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 k-point    33 :      -0.4000    0.1333    0.0000
  band No.  band energies     occupation 
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 k-point    34 :      -0.3333    0.1333    0.0000
  band No.  band energies     occupation 
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 k-point    35 :      -0.2667    0.1333    0.0000
  band No.  band energies     occupation 
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 k-point    36 :      -0.2000    0.1333    0.0000
  band No.  band energies     occupation 
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 k-point    37 :      -0.1333    0.1333    0.0000
  band No.  band energies     occupation 
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 k-point    38 :      -0.0667    0.1333    0.0000
  band No.  band energies     occupation 
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 k-point    39 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
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 k-point    40 :       0.0667    0.2000    0.0000
  band No.  band energies     occupation 
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 k-point    41 :       0.1333    0.2000    0.0000
  band No.  band energies     occupation 
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     27       2.8497      0.00000
     28       2.9242      0.00000

 k-point    42 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
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     10     -11.7504      2.00000
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     18      -4.3988      2.00000
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     25       2.4996      0.00000
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     27       3.0321      0.00000
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 k-point    43 :       0.2667    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0134      2.00000
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     10     -11.3653      2.00000
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     12      -9.8847      2.00000
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     21       1.1638      0.00000
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     26       3.1188      0.00000
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     28       3.3385      0.00000

 k-point    44 :       0.3333    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.7435      2.00000
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 k-point    45 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
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     10     -11.3788      2.00000
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     18      -4.9833      2.00000
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 k-point    46 :       0.4667    0.2000    0.0000
  band No.  band energies     occupation 
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 k-point    47 :      -0.4667    0.2000    0.0000
  band No.  band energies     occupation 
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 k-point    48 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
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     25       3.3473      0.00000
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     27       3.5153      0.00000
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 k-point    49 :      -0.3333    0.2000    0.0000
  band No.  band energies     occupation 
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     27       3.6048      0.00000
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 k-point    50 :      -0.2667    0.2000    0.0000
  band No.  band energies     occupation 
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     26       3.1181      0.00000
     27       3.2869      0.00000
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 k-point    51 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
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 k-point    52 :      -0.1333    0.2000    0.0000
  band No.  band energies     occupation 
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 k-point    53 :      -0.0667    0.2000    0.0000
  band No.  band energies     occupation 
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 k-point    54 :       0.0000    0.2667    0.0000
  band No.  band energies     occupation 
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 k-point    55 :       0.0667    0.2667    0.0000
  band No.  band energies     occupation 
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 k-point    56 :       0.1333    0.2667    0.0000
  band No.  band energies     occupation 
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 k-point    57 :       0.2000    0.2667    0.0000
  band No.  band energies     occupation 
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 k-point    58 :       0.2667    0.2667    0.0000
  band No.  band energies     occupation 
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 k-point    59 :       0.3333    0.2667    0.0000
  band No.  band energies     occupation 
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 k-point    60 :       0.4000    0.2667    0.0000
  band No.  band energies     occupation 
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 k-point    61 :       0.4667    0.2667    0.0000
  band No.  band energies     occupation 
      1     -23.8701      2.00000
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     25       3.4015      0.00000
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     27       3.8858      0.00000
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 k-point    62 :      -0.4667    0.2667    0.0000
  band No.  band energies     occupation 
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     25       3.4017      0.00000
     26       3.6668      0.00000
     27       3.8855      0.00000
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 k-point    63 :      -0.4000    0.2667    0.0000
  band No.  band energies     occupation 
      1     -24.2514      2.00000
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 k-point    64 :      -0.3333    0.2667    0.0000
  band No.  band energies     occupation 
      1     -24.5773      2.00000
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     25       3.1720      0.00000
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 k-point    65 :      -0.2667    0.2667    0.0000
  band No.  band energies     occupation 
      1     -24.8461      2.00000
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 k-point    66 :      -0.2000    0.2667    0.0000
  band No.  band energies     occupation 
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     27       3.1068      0.00000
     28       3.2573      0.00000

 k-point    67 :      -0.1333    0.2667    0.0000
  band No.  band energies     occupation 
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     25       2.4830      0.00000
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     27       2.9794      0.00000
     28       3.1014      0.00000

 k-point    68 :      -0.0667    0.2667    0.0000
  band No.  band energies     occupation 
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     25       2.3847      0.00000
     26       2.7823      0.00000
     27       2.8896      0.00000
     28       2.9551      0.00000

 k-point    69 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
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     25       2.5643      0.00000
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     27       3.0186      0.00000
     28       3.1889      0.00000

 k-point    70 :       0.0667    0.3333    0.0000
  band No.  band energies     occupation 
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     27       3.0371      0.00000
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 k-point    71 :       0.1333    0.3333    0.0000
  band No.  band energies     occupation 
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 k-point    72 :       0.2000    0.3333    0.0000
  band No.  band energies     occupation 
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 k-point    73 :       0.2667    0.3333    0.0000
  band No.  band energies     occupation 
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 k-point    74 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
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 k-point    75 :       0.4000    0.3333    0.0000
  band No.  band energies     occupation 
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 k-point    76 :       0.4667    0.3333    0.0000
  band No.  band energies     occupation 
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 k-point    77 :      -0.4667    0.3333    0.0000
  band No.  band energies     occupation 
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     27       4.0514      0.00000
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 k-point    78 :      -0.4000    0.3333    0.0000
  band No.  band energies     occupation 
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     27       3.8298      0.00000
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 k-point    79 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
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     10     -11.6048      2.00000
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     17      -5.3106      2.00000
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     21       1.8767      0.00000
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     25       3.3302      0.00000
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     27       3.5257      0.00000
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 k-point    80 :      -0.2667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.6328      2.00000
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     10     -12.0559      2.00000
     11     -11.2859      2.00000
     12      -9.7289      2.00000
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     14      -9.2842      2.00000
     15      -8.6989      2.00000
     16      -8.1187      2.00000
     17      -5.3541      2.00000
     18      -4.8360      2.00000
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     21       1.5867      0.00000
     22       1.5981      0.00000
     23       2.8596      0.00000
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     25       3.0246      0.00000
     26       3.1158      0.00000
     27       3.2417      0.00000
     28       3.6677      0.00000

 k-point    81 :      -0.2000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.8419      2.00000
      2     -23.1537      2.00000
      3     -21.1196      2.00000
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     10     -11.7180      2.00000
     11     -11.5498      2.00000
     12      -9.8181      2.00000
     13      -9.3997      2.00000
     14      -9.3354      2.00000
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     16      -7.8884      2.00000
     17      -5.3582      2.00000
     18      -4.6203      2.00000
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     20      -3.9790      2.00000
     21       1.3585      0.00000
     22       1.3904      0.00000
     23       2.5988      0.00000
     24       2.8208      0.00000
     25       2.8316      0.00000
     26       3.0492      0.00000
     27       3.0777      0.00000
     28       3.4210      0.00000

 k-point    82 :      -0.1333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.9919      2.00000
      2     -23.2946      2.00000
      3     -20.5813      2.00000
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      8     -13.3509      2.00000
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     10     -11.7544      2.00000
     11     -11.4044      2.00000
     12      -9.8936      2.00000
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     14      -9.3828      2.00000
     15      -8.7630      2.00000
     16      -7.7462      2.00000
     17      -5.3363      2.00000
     18      -4.4465      2.00000
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     20      -3.8195      2.00000
     21       1.1992      0.00000
     22       1.2439      0.00000
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     25       2.6896      0.00000
     26       2.9668      0.00000
     27       3.0500      0.00000
     28       3.2532      0.00000

 k-point    83 :      -0.0667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.0821      2.00000
      2     -23.3796      2.00000
      3     -20.1491      2.00000
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     10     -11.9129      2.00000
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     12      -9.9389      2.00000
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     14      -9.4155      2.00000
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     17      -5.3080      2.00000
     18      -4.3465      2.00000
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     21       1.1067      0.00000
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     27       3.0373      0.00000
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 k-point    84 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.8514      2.00000
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     10     -11.5609      2.00000
     11     -11.3365      2.00000
     12     -10.2364      2.00000
     13      -9.5581      2.00000
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     17      -5.2064      2.00000
     18      -4.5492      2.00000
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     20      -3.8539      2.00000
     21       1.3578      0.00000
     22       1.4279      0.00000
     23       2.5254      0.00000
     24       2.6758      0.00000
     25       2.6864      0.00000
     26       2.8600      0.00000
     27       3.1149      0.00000
     28       3.3994      0.00000

 k-point    85 :       0.0667    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.8215      2.00000
      2     -23.7930      2.00000
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     16      -7.7789      2.00000
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     20      -3.8914      2.00000
     21       1.3893      0.00000
     22       1.4581      0.00000
     23       2.5561      0.00000
     24       2.7153      0.00000
     25       2.7237      0.00000
     26       2.8987      0.00000
     27       3.1324      0.00000
     28       3.4002      0.00000

 k-point    86 :       0.1333    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.7319      2.00000
      2     -23.7063      2.00000
      3     -20.3839      2.00000
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     10     -11.7133      2.00000
     11     -11.3404      2.00000
     12     -10.1019      2.00000
     13      -9.4461      2.00000
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     15      -8.4634      2.00000
     16      -7.8171      2.00000
     17      -5.2823      2.00000
     18      -4.6877      2.00000
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     20      -3.9980      2.00000
     21       1.4852      0.00000
     22       1.5470      0.00000
     23       2.6443      0.00000
     24       2.8116      0.00000
     25       2.8346      0.00000
     26       3.0127      0.00000
     27       3.1409      0.00000
     28       3.3999      0.00000

 k-point    87 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5829      2.00000
      2     -23.5626      2.00000
      3     -20.9079      2.00000
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      8     -13.2121      2.00000
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     10     -12.0780      2.00000
     11     -11.1619      2.00000
     12      -9.9866      2.00000
     13      -9.3745      2.00000
     14      -9.3311      2.00000
     15      -8.4626      2.00000
     16      -7.9250      2.00000
     17      -5.3468      2.00000
     18      -4.8480      2.00000
     19      -4.4738      2.00000
     20      -4.1593      2.00000
     21       1.6486      0.00000
     22       1.6905      0.00000
     23       2.7692      0.00000
     24       2.8809      0.00000
     25       2.9986      0.00000
     26       3.1462      0.00000
     27       3.2033      0.00000
     28       3.5310      0.00000

 k-point    88 :       0.2667    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.3754      2.00000
      2     -23.3627      2.00000
      3     -21.4597      2.00000
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     10     -12.2452      2.00000
     11     -10.9574      2.00000
     12      -9.8722      2.00000
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     14      -9.2920      2.00000
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     16      -8.1290      2.00000
     17      -5.3973      2.00000
     18      -5.0389      2.00000
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     20      -4.3584      2.00000
     21       1.8797      0.00000
     22       1.8876      0.00000
     23       2.8410      0.00000
     24       2.9028      0.00000
     25       3.1779      0.00000
     26       3.3604      0.00000
     27       3.4787      0.00000
     28       3.7337      0.00000

 k-point    89 :       0.3333    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.1102      2.00000
      2     -23.1081      2.00000
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     10     -11.6068      2.00000
     11     -10.7281      2.00000
     12      -9.7912      2.00000
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     14      -9.2120      2.00000
     15      -8.5961      2.00000
     16      -8.4210      2.00000
     17      -5.4113      2.00000
     18      -5.2196      2.00000
     19      -4.8957      2.00000
     20      -4.5829      2.00000
     21       2.1501      0.00000
     22       2.1725      0.00000
     23       2.8247      0.00000
     24       3.1147      0.00000
     25       3.4342      0.00000
     26       3.7065      0.00000
     27       3.8213      0.00000
     28       3.9354      0.00000

 k-point    90 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -23.7889      2.00000
      2     -22.8009      2.00000
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      8     -13.4832      2.00000
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     10     -11.0404      2.00000
     11     -10.5057      2.00000
     12      -9.8254      2.00000
     13      -9.4723      2.00000
     14      -9.1418      2.00000
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     16      -8.7364      2.00000
     17      -5.3645      2.00000
     18      -5.3448      2.00000
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     20      -4.8213      2.00000
     21       2.4915      0.00000
     22       2.5165      0.00000
     23       2.9712      0.00000
     24       3.4183      0.00000
     25       3.6475      0.00000
     26       3.9139      0.00000
     27       4.0587      0.00000
     28       4.2790      0.00000

 k-point    91 :       0.4667    0.4000    0.0000
  band No.  band energies     occupation 
      1     -23.4137      2.00000
      2     -22.9874      2.00000
      3     -22.4443      2.00000
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     10     -10.6309      2.00000
     11     -10.4334      2.00000
     12     -10.1094      2.00000
     13      -9.3898      2.00000
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     21       2.9002      0.00000
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     23       3.1750      0.00000
     24       3.3168      0.00000
     25       3.6738      0.00000
     26       3.9099      0.00000
     27       3.9576      0.00000
     28       4.1841      0.00000

 k-point    92 :      -0.4667    0.4000    0.0000
  band No.  band energies     occupation 
      1     -23.4137      2.00000
      2     -22.9874      2.00000
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     10     -10.6320      2.00000
     11     -10.4321      2.00000
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     18      -5.2980      2.00000
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     20      -5.0507      2.00000
     21       2.9002      0.00000
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     23       3.1747      0.00000
     24       3.3170      0.00000
     25       3.6736      0.00000
     26       3.9096      0.00000
     27       3.9580      0.00000
     28       4.1839      0.00000

 k-point    93 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -23.7889      2.00000
      2     -22.8009      2.00000
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     10     -11.0414      2.00000
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     12      -9.8255      2.00000
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     14      -9.1412      2.00000
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     17      -5.3660      2.00000
     18      -5.3432      2.00000
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     20      -4.8200      2.00000
     21       2.4916      0.00000
     22       2.5163      0.00000
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     24       3.4183      0.00000
     25       3.6471      0.00000
     26       3.9137      0.00000
     27       4.0590      0.00000
     28       4.2790      0.00000

 k-point    94 :      -0.3333    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.1102      2.00000
      2     -23.1081      2.00000
      3     -22.0016      2.00000
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     20      -4.5818      2.00000
     21       2.1502      0.00000
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     24       3.1148      0.00000
     25       3.4335      0.00000
     26       3.7066      0.00000
     27       3.8214      0.00000
     28       3.9352      0.00000

 k-point    95 :      -0.2667    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.3754      2.00000
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     11     -10.9557      2.00000
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     20      -4.3574      2.00000
     21       1.8793      0.00000
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     23       2.8408      0.00000
     24       2.9031      0.00000
     25       3.1772      0.00000
     26       3.3603      0.00000
     27       3.4787      0.00000
     28       3.7252      0.00000

 k-point    96 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5829      2.00000
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     11     -11.1602      2.00000
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     17      -5.3481      2.00000
     18      -4.8469      2.00000
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     20      -4.1585      2.00000
     21       1.6483      0.00000
     22       1.6905      0.00000
     23       2.7696      0.00000
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     25       2.9984      0.00000
     26       3.1457      0.00000
     27       3.2033      0.00000
     28       3.5316      0.00000

 k-point    97 :      -0.1333    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.7319      2.00000
      2     -23.7063      2.00000
      3     -20.3838      2.00000
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     10     -11.7133      2.00000
     11     -11.3388      2.00000
     12     -10.1016      2.00000
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     17      -5.2832      2.00000
     18      -4.6869      2.00000
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     20      -3.9975      2.00000
     21       1.4850      0.00000
     22       1.5471      0.00000
     23       2.6444      0.00000
     24       2.8115      0.00000
     25       2.8347      0.00000
     26       3.0127      0.00000
     27       3.1406      0.00000
     28       3.4001      0.00000

 k-point    98 :      -0.0667    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.8215      2.00000
      2     -23.7929      2.00000
      3     -19.9663      2.00000
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     10     -11.4886      2.00000
     11     -11.4413      2.00000
     12     -10.1962      2.00000
     13      -9.5127      2.00000
     14      -9.4951      2.00000
     15      -8.4718      2.00000
     16      -7.7790      2.00000
     17      -5.2283      2.00000
     18      -4.5841      2.00000
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     20      -3.8911      2.00000
     21       1.3892      0.00000
     22       1.4581      0.00000
     23       2.5561      0.00000
     24       2.7153      0.00000
     25       2.7237      0.00000
     26       2.8987      0.00000
     27       3.1324      0.00000
     28       3.4001      0.00000

 k-point    99 :       0.0000    0.4667    0.0000
  band No.  band energies     occupation 
      1     -24.5476      2.00000
      2     -24.2032      2.00000
      3     -19.6156      2.00000
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      5     -17.0320      2.00000
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      9     -11.9998      2.00000
     10     -11.6373      2.00000
     11     -11.1033      2.00000
     12     -10.6469      2.00000
     13      -9.5106      2.00000
     14      -9.5063      2.00000
     15      -8.2032      2.00000
     16      -7.9573      2.00000
     17      -5.0363      2.00000
     18      -4.8055      2.00000
     19      -4.1325      2.00000
     20      -4.0132      2.00000
     21       1.6613      0.00000
     22       1.7332      0.00000
     23       2.2928      0.00000
     24       2.3998      0.00000
     25       3.1160      0.00000
     26       3.2989      0.00000
     27       3.4270      0.00000
     28       3.5597      0.00000

 k-point   100 :       0.0667    0.4667    0.0000
  band No.  band energies     occupation 
      1     -24.5179      2.00000
      2     -24.1739      2.00000
      3     -19.7748      2.00000
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      5     -16.9480      2.00000
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      8     -13.8995      2.00000
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     10     -11.7643      2.00000
     11     -11.0361      2.00000
     12     -10.5891      2.00000
     13      -9.4859      2.00000
     14      -9.4739      2.00000
     15      -8.1954      2.00000
     16      -7.9544      2.00000
     17      -5.0649      2.00000
     18      -4.8391      2.00000
     19      -4.1682      2.00000
     20      -4.0504      2.00000
     21       1.6942      0.00000
     22       1.7657      0.00000
     23       2.3199      0.00000
     24       2.4295      0.00000
     25       3.1551      0.00000
     26       3.3369      0.00000
     27       3.4191      0.00000
     28       3.5726      0.00000

 k-point   101 :       0.1333    0.4667    0.0000
  band No.  band energies     occupation 
      1     -24.4290      2.00000
      2     -24.0860      2.00000
      3     -20.1694      2.00000
      4     -19.9547      2.00000
      5     -16.7447      2.00000
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      7     -13.6289      2.00000
      8     -13.5635      2.00000
      9     -12.4751      2.00000
     10     -12.0756      2.00000
     11     -10.8951      2.00000
     12     -10.4640      2.00000
     13      -9.4229      2.00000
     14      -9.3964      2.00000
     15      -8.1871      2.00000
     16      -7.9651      2.00000
     17      -5.1423      2.00000
     18      -4.9332      2.00000
     19      -4.2692      2.00000
     20      -4.1555      2.00000
     21       1.7935      0.00000
     22       1.8614      0.00000
     23       2.3984      0.00000
     24       2.5081      0.00000
     25       3.2501      0.00000
     26       3.3484      0.00000
     27       3.4195      0.00000
     28       3.5151      0.00000

 k-point   102 :       0.2000    0.4667    0.0000
  band No.  band energies     occupation 
      1     -24.2814      2.00000
      2     -23.9401      2.00000
      3     -20.6720      2.00000
      4     -20.4239      2.00000
      5     -16.4891      2.00000
      6     -16.2617      2.00000
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      8     -13.1007      2.00000
      9     -12.8546      2.00000
     10     -12.4683      2.00000
     11     -10.7322      2.00000
     12     -10.3201      2.00000
     13      -9.3423      2.00000
     14      -9.3153      2.00000
     15      -8.2156      2.00000
     16      -8.0326      2.00000
     17      -5.2473      2.00000
     18      -5.0709      2.00000
     19      -4.4223      2.00000
     20      -4.3140      2.00000
     21       1.9609      0.00000
     22       2.0142      0.00000
     23       2.5156      0.00000
     24       2.5987      0.00000
     25       3.1818      0.00000
     26       3.3359      0.00000
     27       3.4978      0.00000
     28       3.6769      0.00000

 k-point   103 :       0.2667    0.4667    0.0000
  band No.  band energies     occupation 
      1     -24.0758      2.00000
      2     -23.7369      2.00000
      3     -21.2069      2.00000
      4     -20.9332      2.00000
      5     -16.2061      2.00000
      6     -15.9045      2.00000
      7     -13.3961      2.00000
      8     -13.0093      2.00000
      9     -12.4994      2.00000
     10     -12.4007      2.00000
     11     -10.5573      2.00000
     12     -10.1734      2.00000
     13      -9.2659      2.00000
     14      -9.2634      2.00000
     15      -8.3195      2.00000
     16      -8.1937      2.00000
     17      -5.3538      2.00000
     18      -5.2260      2.00000
     19      -4.6169      2.00000
     20      -4.5116      2.00000
     21       2.1948      0.00000
     22       2.2128      0.00000
     23       2.6536      0.00000
     24       2.6584      0.00000
     25       3.2025      0.00000
     26       3.3533      0.00000
     27       3.7796      0.00000
     28       3.9573      0.00000

 k-point   104 :       0.3333    0.4667    0.0000
  band No.  band energies     occupation 
      1     -23.8132      2.00000
      2     -23.4778      2.00000
      3     -21.7359      2.00000
      4     -21.4433      2.00000
      5     -15.8959      2.00000
      6     -15.5419      2.00000
      7     -13.8653      2.00000
      8     -13.4426      2.00000
      9     -11.8624      2.00000
     10     -11.7309      2.00000
     11     -10.3801      2.00000
     12     -10.0426      2.00000
     13      -9.2622      2.00000
     14      -9.2076      2.00000
     15      -8.5180      2.00000
     16      -8.4561      2.00000
     17      -5.4308      2.00000
     18      -5.3613      2.00000
     19      -4.8441      2.00000
     20      -4.7381      2.00000
     21       2.4578      0.00000
     22       2.4857      0.00000
     23       2.7466      0.00000
     24       2.8690      0.00000
     25       3.3924      0.00000
     26       3.5389      0.00000
     27       4.1376      0.00000
     28       4.3183      0.00000

 k-point   105 :       0.4000    0.4667    0.0000
  band No.  band energies     occupation 
      1     -23.4954      2.00000
      2     -23.1646      2.00000
      3     -22.2389      2.00000
      4     -21.9324      2.00000
      5     -15.5541      2.00000
      6     -15.1652      2.00000
      7     -14.3276      2.00000
      8     -13.9001      2.00000
      9     -11.1816      2.00000
     10     -11.0756      2.00000
     11     -10.2369      2.00000
     12      -9.9804      2.00000
     13      -9.2961      2.00000
     14      -9.1793      2.00000
     15      -8.8006      2.00000
     16      -8.7802      2.00000
     17      -5.4425      2.00000
     18      -5.4337      2.00000
     19      -5.0802      2.00000
     20      -4.9783      2.00000
     21       2.7822      0.00000
     22       2.8220      0.00000
     23       2.9953      0.00000
     24       3.1832      0.00000
     25       3.6219      0.00000
     26       3.7447      0.00000
     27       4.3665      0.00000
     28       4.4742      0.00000

 k-point   106 :       0.4667    0.4667    0.0000
  band No.  band energies     occupation 
      1     -23.1247      2.00000
      2     -22.7999      2.00000
      3     -22.7043      2.00000
      4     -22.3873      2.00000
      5     -15.1779      2.00000
      6     -14.7680      2.00000
      7     -14.7666      2.00000
      8     -14.3446      2.00000
      9     -10.5592      2.00000
     10     -10.5312      2.00000
     11     -10.2374      2.00000
     12     -10.1196      2.00000
     13      -9.2840      2.00000
     14      -9.1545      2.00000
     15      -9.1019      2.00000
     16      -9.0457      2.00000
     17      -5.4102      2.00000
     18      -5.3643      2.00000
     19      -5.2831      2.00000
     20      -5.2008      2.00000
     21       3.1873      0.00000
     22       3.2141      0.00000
     23       3.3431      0.00000
     24       3.5110      0.00000
     25       3.6476      0.00000
     26       3.7121      0.00000
     27       3.9410      0.00000
     28       4.0161      0.00000

 k-point   107 :      -0.4667    0.4667    0.0000
  band No.  band energies     occupation 
      1     -23.1247      2.00000
      2     -22.7999      2.00000
      3     -22.7042      2.00000
      4     -22.3873      2.00000
      5     -15.1777      2.00000
      6     -14.7684      2.00000
      7     -14.7665      2.00000
      8     -14.3445      2.00000
      9     -10.5588      2.00000
     10     -10.5322      2.00000
     11     -10.2360      2.00000
     12     -10.1203      2.00000
     13      -9.2839      2.00000
     14      -9.1536      2.00000
     15      -9.1023      2.00000
     16      -9.0464      2.00000
     17      -5.4086      2.00000
     18      -5.3659      2.00000
     19      -5.2845      2.00000
     20      -5.1994      2.00000
     21       3.1876      0.00000
     22       3.2141      0.00000
     23       3.3431      0.00000
     24       3.5105      0.00000
     25       3.6477      0.00000
     26       3.7118      0.00000
     27       3.9412      0.00000
     28       4.0163      0.00000

 k-point   108 :      -0.4000    0.4667    0.0000
  band No.  band energies     occupation 
      1     -23.4955      2.00000
      2     -23.1646      2.00000
      3     -22.2389      2.00000
      4     -21.9324      2.00000
      5     -15.5539      2.00000
      6     -15.1652      2.00000
      7     -14.3278      2.00000
      8     -13.9001      2.00000
      9     -11.1814      2.00000
     10     -11.0762      2.00000
     11     -10.2355      2.00000
     12      -9.9812      2.00000
     13      -9.2963      2.00000
     14      -9.1786      2.00000
     15      -8.8008      2.00000
     16      -8.7806      2.00000
     17      -5.4441      2.00000
     18      -5.4321      2.00000
     19      -5.0815      2.00000
     20      -4.9770      2.00000
     21       2.7826      0.00000
     22       2.8218      0.00000
     23       2.9952      0.00000
     24       3.1827      0.00000
     25       3.6222      0.00000
     26       3.7446      0.00000
     27       4.3669      0.00000
     28       4.4741      0.00000

 k-point   109 :      -0.3333    0.4667    0.0000
  band No.  band energies     occupation 
      1     -23.8132      2.00000
      2     -23.4778      2.00000
      3     -21.7359      2.00000
      4     -21.4434      2.00000
      5     -15.8958      2.00000
      6     -15.5419      2.00000
      7     -13.8656      2.00000
      8     -13.4425      2.00000
      9     -11.8622      2.00000
     10     -11.7313      2.00000
     11     -10.3788      2.00000
     12     -10.0434      2.00000
     13      -9.2626      2.00000
     14      -9.2071      2.00000
     15      -8.5180      2.00000
     16      -8.4564      2.00000
     17      -5.4323      2.00000
     18      -5.3597      2.00000
     19      -4.8453      2.00000
     20      -4.7370      2.00000
     21       2.4582      0.00000
     22       2.4854      0.00000
     23       2.7465      0.00000
     24       2.8688      0.00000
     25       3.3925      0.00000
     26       3.5389      0.00000
     27       4.1377      0.00000
     28       4.3183      0.00000

 k-point   110 :      -0.2667    0.4667    0.0000
  band No.  band energies     occupation 
      1     -24.0758      2.00000
      2     -23.7369      2.00000
      3     -21.2069      2.00000
      4     -20.9332      2.00000
      5     -16.2060      2.00000
      6     -15.9045      2.00000
      7     -13.3963      2.00000
      8     -13.0094      2.00000
      9     -12.4991      2.00000
     10     -12.4011      2.00000
     11     -10.5560      2.00000
     12     -10.1742      2.00000
     13      -9.2662      2.00000
     14      -9.2633      2.00000
     15      -8.3193      2.00000
     16      -8.1940      2.00000
     17      -5.3553      2.00000
     18      -5.2246      2.00000
     19      -4.6179      2.00000
     20      -4.5106      2.00000
     21       2.1944      0.00000
     22       2.2130      0.00000
     23       2.6534      0.00000
     24       2.6585      0.00000
     25       3.2025      0.00000
     26       3.3534      0.00000
     27       3.7796      0.00000
     28       3.9573      0.00000

 k-point   111 :      -0.2000    0.4667    0.0000
  band No.  band energies     occupation 
      1     -24.2814      2.00000
      2     -23.9401      2.00000
      3     -20.6720      2.00000
      4     -20.4239      2.00000
      5     -16.4890      2.00000
      6     -16.2618      2.00000
      7     -13.1819      2.00000
      8     -13.1006      2.00000
      9     -12.8553      2.00000
     10     -12.4680      2.00000
     11     -10.7309      2.00000
     12     -10.3208      2.00000
     13      -9.3419      2.00000
     14      -9.3160      2.00000
     15      -8.2154      2.00000
     16      -8.0328      2.00000
     17      -5.2486      2.00000
     18      -5.0698      2.00000
     19      -4.4231      2.00000
     20      -4.3132      2.00000
     21       1.9607      0.00000
     22       2.0143      0.00000
     23       2.5159      0.00000
     24       2.5984      0.00000
     25       3.1817      0.00000
     26       3.3359      0.00000
     27       3.4978      0.00000
     28       3.6769      0.00000

 k-point   112 :      -0.1333    0.4667    0.0000
  band No.  band energies     occupation 
      1     -24.4290      2.00000
      2     -24.0860      2.00000
      3     -20.1694      2.00000
      4     -19.9547      2.00000
      5     -16.7446      2.00000
      6     -16.6102      2.00000
      7     -13.6289      2.00000
      8     -13.5636      2.00000
      9     -12.4757      2.00000
     10     -12.0753      2.00000
     11     -10.8939      2.00000
     12     -10.4646      2.00000
     13      -9.4226      2.00000
     14      -9.3970      2.00000
     15      -8.1868      2.00000
     16      -7.9652      2.00000
     17      -5.1432      2.00000
     18      -4.9324      2.00000
     19      -4.2698      2.00000
     20      -4.1549      2.00000
     21       1.7933      0.00000
     22       1.8614      0.00000
     23       2.3987      0.00000
     24       2.5079      0.00000
     25       3.2500      0.00000
     26       3.3483      0.00000
     27       3.4194      0.00000
     28       3.5153      0.00000

 k-point   113 :      -0.0667    0.4667    0.0000
  band No.  band energies     occupation 
      1     -24.5179      2.00000
      2     -24.1739      2.00000
      3     -19.7748      2.00000
      4     -19.5968      2.00000
      5     -16.9480      2.00000
      6     -16.9029      2.00000
      7     -13.9183      2.00000
      8     -13.8995      2.00000
      9     -12.1411      2.00000
     10     -11.7640      2.00000
     11     -11.0353      2.00000
     12     -10.5895      2.00000
     13      -9.4857      2.00000
     14      -9.4743      2.00000
     15      -8.1953      2.00000
     16      -7.9545      2.00000
     17      -5.0654      2.00000
     18      -4.8387      2.00000
     19      -4.1685      2.00000
     20      -4.0501      2.00000
     21       1.6941      0.00000
     22       1.7657      0.00000
     23       2.3201      0.00000
     24       2.4294      0.00000
     25       3.1551      0.00000
     26       3.3369      0.00000
     27       3.4188      0.00000
     28       3.5712      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
 10.300  13.699  -0.003   0.005  -0.002   0.008  -0.015   0.006
 13.699  18.220  -0.003   0.006  -0.002   0.010  -0.020   0.007
 -0.003  -0.003  -4.438  -0.003   0.001   8.693   0.006  -0.003
  0.005   0.006  -0.003  -4.433  -0.002   0.006   8.682   0.004
 -0.002  -0.002   0.001  -0.002  -4.439  -0.003   0.004   8.695
  0.008   0.010   8.693   0.006  -0.003 -19.169  -0.013   0.005
 -0.015  -0.020   0.006   8.682   0.004  -0.013 -19.147  -0.008
  0.006   0.007  -0.003   0.004   8.695   0.005  -0.008 -19.173
 total augmentation occupancy for first ion, spin component:           1
  7.224  -3.190  -0.097   0.074  -0.009  -0.026   0.030  -0.007
 -3.190   1.508   0.095  -0.116   0.034   0.018  -0.023   0.006
 -0.097   0.095   1.504  -0.067   0.009   0.135   0.003  -0.003
  0.074  -0.116  -0.067   1.576  -0.049   0.003   0.127   0.002
 -0.009   0.034   0.009  -0.049   1.473  -0.003   0.002   0.135
 -0.026   0.018   0.135   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.127   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.135  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.3588: real time    0.3597
    FORLOC:  cpu time    0.0157: real time    0.0158
    FORNL :  cpu time    0.6280: real time    0.6298
    STRESS:  cpu time    2.9230: real time    2.9311
    FORCOR:  cpu time    0.1258: real time    0.1261
    FORHAR:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0098: real time    0.0098
    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)   -0.90105

 E6    (eV) :    -0.6525
 E8    (eV) :    -0.2485
 % E8        : 27.58
    FORVDW:  cpu time    0.0379: real time    0.0398

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17151.10878 17062.16683-16929.43577     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08100-34466.66438 34638.02913    -0.05337    -0.00810    -0.04832
  n-local   -72.80722   -76.10574   -84.34879    -0.00017    -0.00015     0.00244
  augment     2.67491     3.06823     4.41072    -0.00024     0.00003    -0.00043
  Kinetic   664.16579   676.79476   723.36799    -0.00706     0.00748    -0.05042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.91673    -0.93447    -0.21497     0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.45321    -1.31924    -2.12857     0.00396     0.00513    -0.03768
  in kB      -4.50214    -4.08707    -6.59443     0.01226     0.01590    -0.11674
  external pressure =       -5.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.732E+01 -.341E+02 0.301E+03   0.919E+01 0.367E+02 -.306E+03   -.176E+01 -.249E+01 0.466E+01   0.130E-07 0.800E-06 -.922E-06
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   -.447E-06 0.321E-07 0.146E-05
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   -.713E-07 -.526E-06 0.171E-05
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   0.295E-06 -.304E-06 -.108E-05
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   0.945E-07 0.238E-06 -.762E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.902E-07 -.211E-06 0.805E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.964E-07 0.178E-06 0.787E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.617E-07 -.179E-06 -.667E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.444E-06 0.222E-06 -.197E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   -.385E-06 -.417E-06 0.216E-05
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.463E-06 0.810E-06 0.194E-05
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.774E+01 0.110E+02 0.176E+02   0.135E-06 -.732E-06 -.189E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.102E-05 -.914E-07 0.158E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105914      0.098128     -0.318247
      0.30600      0.32863      0.72962         0.104069     -0.098994      0.323808
      2.30637      1.72224      0.72934         0.107280      0.103184      0.321953
      0.30556      2.48293     29.52288         0.105138     -0.100102     -0.314795
      2.61130      4.30467     28.53534        -0.119047     -0.168472      0.378139
      0.61257      4.21063      1.71905        -0.128804      0.166843     -0.391066
      2.61224      2.14992      1.71825        -0.127358     -0.167941     -0.385193
      0.60995      2.05639     28.53308        -0.117069      0.165496      0.388554
      0.83485      3.83389     29.60436         0.020835     -0.027058      0.157702
      2.83576      0.37109      0.64941         0.012098      0.027936     -0.161798
      0.83513      1.67963      0.64805         0.017134     -0.028333     -0.157340
      2.83535      2.52539     29.60394         0.019810      0.029312      0.158285
 -----------------------------------------------------------------------------------
    total drift:                                0.000180      0.000000     -0.000073


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95528627 eV

  energy  without entropy=      -82.95528627  energy(sigma->0) =      -82.95528627
  enthalpy is  TOTEN    =       -82.95496349 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1178: real time    0.1182


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


     LOOP+:  cpu time  235.8966: real time  236.5794
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   213647. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      72974. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      84795. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      242.337
                            User time (sec):      240.184
                          System time (sec):        2.154
                         Elapsed time (sec):      243.082
  
                   Maximum memory used (kb):      274284.
                   Average memory used (kb):           0.
  
                          Minor page faults:        83754
                          Major page faults:            0
                 Voluntary context switches:         1241
