 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:24:08
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


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

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

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in 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    164 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.055556  0.000000  0.000000      2.000000
  0.111111  0.000000  0.000000      2.000000
  0.166667  0.000000  0.000000      2.000000
  0.222222  0.000000  0.000000      2.000000
  0.277778  0.000000  0.000000      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.388889  0.000000  0.000000      2.000000
  0.444444  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.055556  0.000000      2.000000
  0.055556  0.055556  0.000000      2.000000
  0.111111  0.055556  0.000000      2.000000
  0.166667  0.055556  0.000000      2.000000
  0.222222  0.055556  0.000000      2.000000
  0.277778  0.055556  0.000000      2.000000
  0.333333  0.055556  0.000000      2.000000
  0.388889  0.055556  0.000000      2.000000
  0.444444  0.055556  0.000000      2.000000
  0.500000  0.055556  0.000000      2.000000
 -0.444444  0.055556  0.000000      2.000000
 -0.388889  0.055556  0.000000      2.000000
 -0.333333  0.055556  0.000000      2.000000
 -0.277778  0.055556  0.000000      2.000000
 -0.222222  0.055556  0.000000      2.000000
 -0.166667  0.055556  0.000000      2.000000
 -0.111111  0.055556  0.000000      2.000000
 -0.055556  0.055556  0.000000      2.000000
  0.000000  0.111111  0.000000      2.000000
  0.055556  0.111111  0.000000      2.000000
  0.111111  0.111111  0.000000      2.000000
  0.166667  0.111111  0.000000      2.000000
  0.222222  0.111111  0.000000      2.000000
  0.277778  0.111111  0.000000      2.000000
  0.333333  0.111111  0.000000      2.000000
  0.388889  0.111111  0.000000      2.000000
  0.444444  0.111111  0.000000      2.000000
  0.500000  0.111111  0.000000      2.000000
 -0.444444  0.111111  0.000000      2.000000
 -0.388889  0.111111  0.000000      2.000000
 -0.333333  0.111111  0.000000      2.000000
 -0.277778  0.111111  0.000000      2.000000
 -0.222222  0.111111  0.000000      2.000000
 -0.166667  0.111111  0.000000      2.000000
 -0.111111  0.111111  0.000000      2.000000
 -0.055556  0.111111  0.000000      2.000000
  0.000000  0.166667  0.000000      2.000000
  0.055556  0.166667  0.000000      2.000000
  0.111111  0.166667  0.000000      2.000000
  0.166667  0.166667  0.000000      2.000000
  0.222222  0.166667  0.000000      2.000000
  0.277778  0.166667  0.000000      2.000000
  0.333333  0.166667  0.000000      2.000000
  0.388889  0.166667  0.000000      2.000000
  0.444444  0.166667  0.000000      2.000000
  0.500000  0.166667  0.000000      2.000000
 -0.444444  0.166667  0.000000      2.000000
 -0.388889  0.166667  0.000000      2.000000
 -0.333333  0.166667  0.000000      2.000000
 -0.277778  0.166667  0.000000      2.000000
 -0.222222  0.166667  0.000000      2.000000
 -0.166667  0.166667  0.000000      2.000000
 -0.111111  0.166667  0.000000      2.000000
 -0.055556  0.166667  0.000000      2.000000
  0.000000  0.222222  0.000000      2.000000
  0.055556  0.222222  0.000000      2.000000
  0.111111  0.222222  0.000000      2.000000
  0.166667  0.222222  0.000000      2.000000
  0.222222  0.222222  0.000000      2.000000
  0.277778  0.222222  0.000000      2.000000
  0.333333  0.222222  0.000000      2.000000
  0.388889  0.222222  0.000000      2.000000
  0.444444  0.222222  0.000000      2.000000
  0.500000  0.222222  0.000000      2.000000
 -0.444444  0.222222  0.000000      2.000000
 -0.388889  0.222222  0.000000      2.000000
 -0.333333  0.222222  0.000000      2.000000
 -0.277778  0.222222  0.000000      2.000000
 -0.222222  0.222222  0.000000      2.000000
 -0.166667  0.222222  0.000000      2.000000
 -0.111111  0.222222  0.000000      2.000000
 -0.055556  0.222222  0.000000      2.000000
  0.000000  0.277778  0.000000      2.000000
  0.055556  0.277778  0.000000      2.000000
  0.111111  0.277778  0.000000      2.000000
  0.166667  0.277778  0.000000      2.000000
  0.222222  0.277778  0.000000      2.000000
  0.277778  0.277778  0.000000      2.000000
  0.333333  0.277778  0.000000      2.000000
  0.388889  0.277778  0.000000      2.000000
  0.444444  0.277778  0.000000      2.000000
  0.500000  0.277778  0.000000      2.000000
 -0.444444  0.277778  0.000000      2.000000
 -0.388889  0.277778  0.000000      2.000000
 -0.333333  0.277778  0.000000      2.000000
 -0.277778  0.277778  0.000000      2.000000
 -0.222222  0.277778  0.000000      2.000000
 -0.166667  0.277778  0.000000      2.000000
 -0.111111  0.277778  0.000000      2.000000
 -0.055556  0.277778  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.055556  0.333333  0.000000      2.000000
  0.111111  0.333333  0.000000      2.000000
  0.166667  0.333333  0.000000      2.000000
  0.222222  0.333333  0.000000      2.000000
  0.277778  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.388889  0.333333  0.000000      2.000000
  0.444444  0.333333  0.000000      2.000000
  0.500000  0.333333  0.000000      2.000000
 -0.444444  0.333333  0.000000      2.000000
 -0.388889  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 -0.277778  0.333333  0.000000      2.000000
 -0.222222  0.333333  0.000000      2.000000
 -0.166667  0.333333  0.000000      2.000000
 -0.111111  0.333333  0.000000      2.000000
 -0.055556  0.333333  0.000000      2.000000
  0.000000  0.388889  0.000000      2.000000
  0.055556  0.388889  0.000000      2.000000
  0.111111  0.388889  0.000000      2.000000
  0.166667  0.388889  0.000000      2.000000
  0.222222  0.388889  0.000000      2.000000
  0.277778  0.388889  0.000000      2.000000
  0.333333  0.388889  0.000000      2.000000
  0.388889  0.388889  0.000000      2.000000
  0.444444  0.388889  0.000000      2.000000
  0.500000  0.388889  0.000000      2.000000
 -0.444444  0.388889  0.000000      2.000000
 -0.388889  0.388889  0.000000      2.000000
 -0.333333  0.388889  0.000000      2.000000
 -0.277778  0.388889  0.000000      2.000000
 -0.222222  0.388889  0.000000      2.000000
 -0.166667  0.388889  0.000000      2.000000
 -0.111111  0.388889  0.000000      2.000000
 -0.055556  0.388889  0.000000      2.000000
  0.000000  0.444444  0.000000      2.000000
  0.055556  0.444444  0.000000      2.000000
  0.111111  0.444444  0.000000      2.000000
  0.166667  0.444444  0.000000      2.000000
  0.222222  0.444444  0.000000      2.000000
  0.277778  0.444444  0.000000      2.000000
  0.333333  0.444444  0.000000      2.000000
  0.388889  0.444444  0.000000      2.000000
  0.444444  0.444444  0.000000      2.000000
  0.500000  0.444444  0.000000      2.000000
 -0.444444  0.444444  0.000000      2.000000
 -0.388889  0.444444  0.000000      2.000000
 -0.333333  0.444444  0.000000      2.000000
 -0.277778  0.444444  0.000000      2.000000
 -0.222222  0.444444  0.000000      2.000000
 -0.166667  0.444444  0.000000      2.000000
 -0.111111  0.444444  0.000000      2.000000
 -0.055556  0.444444  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.055556  0.500000  0.000000      2.000000
  0.111111  0.500000  0.000000      2.000000
  0.166667  0.500000  0.000000      2.000000
  0.222222  0.500000  0.000000      2.000000
  0.277778  0.500000  0.000000      2.000000
  0.333333  0.500000  0.000000      2.000000
  0.388889  0.500000  0.000000      2.000000
  0.444444  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013885  0.000000  0.000000      2.000000
  0.027770  0.000000  0.000000      2.000000
  0.041655  0.000000  0.000000      2.000000
  0.055540  0.000000  0.000000      2.000000
  0.069425  0.000000  0.000000      2.000000
  0.083311  0.000000  0.000000      2.000000
  0.097196  0.000000  0.000000      2.000000
  0.111081  0.000000  0.000000      2.000000
  0.124966  0.000000  0.000000      1.000000
  0.000000  0.012895  0.000000      2.000000
  0.013885  0.012895  0.000000      2.000000
  0.027770  0.012895  0.000000      2.000000
  0.041655  0.012895  0.000000      2.000000
  0.055540  0.012895  0.000000      2.000000
  0.069425  0.012895  0.000000      2.000000
  0.083311  0.012895  0.000000      2.000000
  0.097196  0.012895  0.000000      2.000000
  0.111081  0.012895  0.000000      2.000000
  0.124966  0.012895  0.000000      2.000000
 -0.111081  0.012895  0.000000      2.000000
 -0.097196  0.012895  0.000000      2.000000
 -0.083311  0.012895  0.000000      2.000000
 -0.069425  0.012895  0.000000      2.000000
 -0.055540  0.012895  0.000000      2.000000
 -0.041655  0.012895  0.000000      2.000000
 -0.027770  0.012895  0.000000      2.000000
 -0.013885  0.012895  0.000000      2.000000
  0.000000  0.025789  0.000000      2.000000
  0.013885  0.025789  0.000000      2.000000
  0.027770  0.025789  0.000000      2.000000
  0.041655  0.025789  0.000000      2.000000
  0.055540  0.025789  0.000000      2.000000
  0.069425  0.025789  0.000000      2.000000
  0.083311  0.025789  0.000000      2.000000
  0.097196  0.025789  0.000000      2.000000
  0.111081  0.025789  0.000000      2.000000
  0.124966  0.025789  0.000000      2.000000
 -0.111081  0.025789  0.000000      2.000000
 -0.097196  0.025789  0.000000      2.000000
 -0.083311  0.025789  0.000000      2.000000
 -0.069425  0.025789  0.000000      2.000000
 -0.055540  0.025789  0.000000      2.000000
 -0.041655  0.025789  0.000000      2.000000
 -0.027770  0.025789  0.000000      2.000000
 -0.013885  0.025789  0.000000      2.000000
  0.000000  0.038684  0.000000      2.000000
  0.013885  0.038684  0.000000      2.000000
  0.027770  0.038684  0.000000      2.000000
  0.041655  0.038684  0.000000      2.000000
  0.055540  0.038684  0.000000      2.000000
  0.069425  0.038684  0.000000      2.000000
  0.083311  0.038684  0.000000      2.000000
  0.097196  0.038684  0.000000      2.000000
  0.111081  0.038684  0.000000      2.000000
  0.124966  0.038684  0.000000      2.000000
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 -0.097196  0.038684  0.000000      2.000000
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  0.000000  0.051578  0.000000      2.000000
  0.013885  0.051578  0.000000      2.000000
  0.027770  0.051578  0.000000      2.000000
  0.041655  0.051578  0.000000      2.000000
  0.055540  0.051578  0.000000      2.000000
  0.069425  0.051578  0.000000      2.000000
  0.083311  0.051578  0.000000      2.000000
  0.097196  0.051578  0.000000      2.000000
  0.111081  0.051578  0.000000      2.000000
  0.124966  0.051578  0.000000      2.000000
 -0.111081  0.051578  0.000000      2.000000
 -0.097196  0.051578  0.000000      2.000000
 -0.083311  0.051578  0.000000      2.000000
 -0.069425  0.051578  0.000000      2.000000
 -0.055540  0.051578  0.000000      2.000000
 -0.041655  0.051578  0.000000      2.000000
 -0.027770  0.051578  0.000000      2.000000
 -0.013885  0.051578  0.000000      2.000000
  0.000000  0.064473  0.000000      2.000000
  0.013885  0.064473  0.000000      2.000000
  0.027770  0.064473  0.000000      2.000000
  0.041655  0.064473  0.000000      2.000000
  0.055540  0.064473  0.000000      2.000000
  0.069425  0.064473  0.000000      2.000000
  0.083311  0.064473  0.000000      2.000000
  0.097196  0.064473  0.000000      2.000000
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 -0.111081  0.064473  0.000000      2.000000
 -0.097196  0.064473  0.000000      2.000000
 -0.083311  0.064473  0.000000      2.000000
 -0.069425  0.064473  0.000000      2.000000
 -0.055540  0.064473  0.000000      2.000000
 -0.041655  0.064473  0.000000      2.000000
 -0.027770  0.064473  0.000000      2.000000
 -0.013885  0.064473  0.000000      2.000000
  0.000000  0.077367  0.000000      2.000000
  0.013885  0.077367  0.000000      2.000000
  0.027770  0.077367  0.000000      2.000000
  0.041655  0.077367  0.000000      2.000000
  0.055540  0.077367  0.000000      2.000000
  0.069425  0.077367  0.000000      2.000000
  0.083311  0.077367  0.000000      2.000000
  0.097196  0.077367  0.000000      2.000000
  0.111081  0.077367  0.000000      2.000000
  0.124966  0.077367  0.000000      2.000000
 -0.111081  0.077367  0.000000      2.000000
 -0.097196  0.077367  0.000000      2.000000
 -0.083311  0.077367  0.000000      2.000000
 -0.069425  0.077367  0.000000      2.000000
 -0.055540  0.077367  0.000000      2.000000
 -0.041655  0.077367  0.000000      2.000000
 -0.027770  0.077367  0.000000      2.000000
 -0.013885  0.077367  0.000000      2.000000
  0.000000  0.090262  0.000000      2.000000
  0.013885  0.090262  0.000000      2.000000
  0.027770  0.090262  0.000000      2.000000
  0.041655  0.090262  0.000000      2.000000
  0.055540  0.090262  0.000000      2.000000
  0.069425  0.090262  0.000000      2.000000
  0.083311  0.090262  0.000000      2.000000
  0.097196  0.090262  0.000000      2.000000
  0.111081  0.090262  0.000000      2.000000
  0.124966  0.090262  0.000000      2.000000
 -0.111081  0.090262  0.000000      2.000000
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 -0.083311  0.090262  0.000000      2.000000
 -0.069425  0.090262  0.000000      2.000000
 -0.055540  0.090262  0.000000      2.000000
 -0.041655  0.090262  0.000000      2.000000
 -0.027770  0.090262  0.000000      2.000000
 -0.013885  0.090262  0.000000      2.000000
  0.000000  0.103156  0.000000      2.000000
  0.013885  0.103156  0.000000      2.000000
  0.027770  0.103156  0.000000      2.000000
  0.041655  0.103156  0.000000      2.000000
  0.055540  0.103156  0.000000      2.000000
  0.069425  0.103156  0.000000      2.000000
  0.083311  0.103156  0.000000      2.000000
  0.097196  0.103156  0.000000      2.000000
  0.111081  0.103156  0.000000      2.000000
  0.124966  0.103156  0.000000      2.000000
 -0.111081  0.103156  0.000000      2.000000
 -0.097196  0.103156  0.000000      2.000000
 -0.083311  0.103156  0.000000      2.000000
 -0.069425  0.103156  0.000000      2.000000
 -0.055540  0.103156  0.000000      2.000000
 -0.041655  0.103156  0.000000      2.000000
 -0.027770  0.103156  0.000000      2.000000
 -0.013885  0.103156  0.000000      2.000000
  0.000000  0.116051  0.000000      1.000000
  0.013885  0.116051  0.000000      2.000000
  0.027770  0.116051  0.000000      2.000000
  0.041655  0.116051  0.000000      2.000000
  0.055540  0.116051  0.000000      2.000000
  0.069425  0.116051  0.000000      2.000000
  0.083311  0.116051  0.000000      2.000000
  0.097196  0.116051  0.000000      2.000000
  0.111081  0.116051  0.000000      2.000000
  0.124966  0.116051  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    164   k-points in BZ     NKDIM =    164   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       0.003
   0.01388509  0.00000000  0.00000000       0.006
   0.02777018  0.00000000  0.00000000       0.006
   0.04165527  0.00000000  0.00000000       0.006
   0.05554035  0.00000000  0.00000000       0.006
   0.06942544  0.00000000  0.00000000       0.006
   0.08331053  0.00000000  0.00000000       0.006
   0.09719562  0.00000000  0.00000000       0.006
   0.11108071  0.00000000  0.00000000       0.006
   0.12496580  0.00000000  0.00000000       0.003
   0.00000000  0.01289456  0.00000000       0.006
   0.01388509  0.01289456  0.00000000       0.006
   0.02777018  0.01289456  0.00000000       0.006
   0.04165527  0.01289456  0.00000000       0.006
   0.05554035  0.01289456  0.00000000       0.006
   0.06942544  0.01289456  0.00000000       0.006
   0.08331053  0.01289456  0.00000000       0.006
   0.09719562  0.01289456  0.00000000       0.006
   0.11108071  0.01289456  0.00000000       0.006
   0.12496580  0.01289456  0.00000000       0.006
  -0.11108071  0.01289456  0.00000000       0.006
  -0.09719562  0.01289456  0.00000000       0.006
  -0.08331053  0.01289456  0.00000000       0.006
  -0.06942544  0.01289456  0.00000000       0.006
  -0.05554035  0.01289456  0.00000000       0.006
  -0.04165527  0.01289456  0.00000000       0.006
  -0.02777018  0.01289456  0.00000000       0.006
  -0.01388509  0.01289456  0.00000000       0.006
   0.00000000  0.02578911  0.00000000       0.006
   0.01388509  0.02578911  0.00000000       0.006
   0.02777018  0.02578911  0.00000000       0.006
   0.04165527  0.02578911  0.00000000       0.006
   0.05554035  0.02578911  0.00000000       0.006
   0.06942544  0.02578911  0.00000000       0.006
   0.08331053  0.02578911  0.00000000       0.006
   0.09719562  0.02578911  0.00000000       0.006
   0.11108071  0.02578911  0.00000000       0.006
   0.12496580  0.02578911  0.00000000       0.006
  -0.11108071  0.02578911  0.00000000       0.006
  -0.09719562  0.02578911  0.00000000       0.006
  -0.08331053  0.02578911  0.00000000       0.006
  -0.06942544  0.02578911  0.00000000       0.006
  -0.05554035  0.02578911  0.00000000       0.006
  -0.04165527  0.02578911  0.00000000       0.006
  -0.02777018  0.02578911  0.00000000       0.006
  -0.01388509  0.02578911  0.00000000       0.006
   0.00000000  0.03868367  0.00000000       0.006
   0.01388509  0.03868367  0.00000000       0.006
   0.02777018  0.03868367  0.00000000       0.006
   0.04165527  0.03868367  0.00000000       0.006
   0.05554035  0.03868367  0.00000000       0.006
   0.06942544  0.03868367  0.00000000       0.006
   0.08331053  0.03868367  0.00000000       0.006
   0.09719562  0.03868367  0.00000000       0.006
   0.11108071  0.03868367  0.00000000       0.006
   0.12496580  0.03868367  0.00000000       0.006
  -0.11108071  0.03868367  0.00000000       0.006
  -0.09719562  0.03868367  0.00000000       0.006
  -0.08331053  0.03868367  0.00000000       0.006
  -0.06942544  0.03868367  0.00000000       0.006
  -0.05554035  0.03868367  0.00000000       0.006
  -0.04165527  0.03868367  0.00000000       0.006
  -0.02777018  0.03868367  0.00000000       0.006
  -0.01388509  0.03868367  0.00000000       0.006
   0.00000000  0.05157822  0.00000000       0.006
   0.01388509  0.05157822  0.00000000       0.006
   0.02777018  0.05157822  0.00000000       0.006
   0.04165527  0.05157822  0.00000000       0.006
   0.05554035  0.05157822  0.00000000       0.006
   0.06942544  0.05157822  0.00000000       0.006
   0.08331053  0.05157822  0.00000000       0.006
   0.09719562  0.05157822  0.00000000       0.006
   0.11108071  0.05157822  0.00000000       0.006
   0.12496580  0.05157822  0.00000000       0.006
  -0.11108071  0.05157822  0.00000000       0.006
  -0.09719562  0.05157822  0.00000000       0.006
  -0.08331053  0.05157822  0.00000000       0.006
  -0.06942544  0.05157822  0.00000000       0.006
  -0.05554035  0.05157822  0.00000000       0.006
  -0.04165527  0.05157822  0.00000000       0.006
  -0.02777018  0.05157822  0.00000000       0.006
  -0.01388509  0.05157822  0.00000000       0.006
   0.00000000  0.06447278  0.00000000       0.006
   0.01388509  0.06447278  0.00000000       0.006
   0.02777018  0.06447278  0.00000000       0.006
   0.04165527  0.06447278  0.00000000       0.006
   0.05554035  0.06447278  0.00000000       0.006
   0.06942544  0.06447278  0.00000000       0.006
   0.08331053  0.06447278  0.00000000       0.006
   0.09719562  0.06447278  0.00000000       0.006
   0.11108071  0.06447278  0.00000000       0.006
   0.12496580  0.06447278  0.00000000       0.006
  -0.11108071  0.06447278  0.00000000       0.006
  -0.09719562  0.06447278  0.00000000       0.006
  -0.08331053  0.06447278  0.00000000       0.006
  -0.06942544  0.06447278  0.00000000       0.006
  -0.05554035  0.06447278  0.00000000       0.006
  -0.04165527  0.06447278  0.00000000       0.006
  -0.02777018  0.06447278  0.00000000       0.006
  -0.01388509  0.06447278  0.00000000       0.006
   0.00000000  0.07736733  0.00000000       0.006
   0.01388509  0.07736733  0.00000000       0.006
   0.02777018  0.07736733  0.00000000       0.006
   0.04165527  0.07736733  0.00000000       0.006
   0.05554035  0.07736733  0.00000000       0.006
   0.06942544  0.07736733  0.00000000       0.006
   0.08331053  0.07736733  0.00000000       0.006
   0.09719562  0.07736733  0.00000000       0.006
   0.11108071  0.07736733  0.00000000       0.006
   0.12496580  0.07736733  0.00000000       0.006
  -0.11108071  0.07736733  0.00000000       0.006
  -0.09719562  0.07736733  0.00000000       0.006
  -0.08331053  0.07736733  0.00000000       0.006
  -0.06942544  0.07736733  0.00000000       0.006
  -0.05554035  0.07736733  0.00000000       0.006
  -0.04165527  0.07736733  0.00000000       0.006
  -0.02777018  0.07736733  0.00000000       0.006
  -0.01388509  0.07736733  0.00000000       0.006
   0.00000000  0.09026189  0.00000000       0.006
   0.01388509  0.09026189  0.00000000       0.006
   0.02777018  0.09026189  0.00000000       0.006
   0.04165527  0.09026189  0.00000000       0.006
   0.05554035  0.09026189  0.00000000       0.006
   0.06942544  0.09026189  0.00000000       0.006
   0.08331053  0.09026189  0.00000000       0.006
   0.09719562  0.09026189  0.00000000       0.006
   0.11108071  0.09026189  0.00000000       0.006
   0.12496580  0.09026189  0.00000000       0.006
  -0.11108071  0.09026189  0.00000000       0.006
  -0.09719562  0.09026189  0.00000000       0.006
  -0.08331053  0.09026189  0.00000000       0.006
  -0.06942544  0.09026189  0.00000000       0.006
  -0.05554035  0.09026189  0.00000000       0.006
  -0.04165527  0.09026189  0.00000000       0.006
  -0.02777018  0.09026189  0.00000000       0.006
  -0.01388509  0.09026189  0.00000000       0.006
   0.00000000  0.10315644  0.00000000       0.006
   0.01388509  0.10315644  0.00000000       0.006
   0.02777018  0.10315644  0.00000000       0.006
   0.04165527  0.10315644  0.00000000       0.006
   0.05554035  0.10315644  0.00000000       0.006
   0.06942544  0.10315644  0.00000000       0.006
   0.08331053  0.10315644  0.00000000       0.006
   0.09719562  0.10315644  0.00000000       0.006
   0.11108071  0.10315644  0.00000000       0.006
   0.12496580  0.10315644  0.00000000       0.006
  -0.11108071  0.10315644  0.00000000       0.006
  -0.09719562  0.10315644  0.00000000       0.006
  -0.08331053  0.10315644  0.00000000       0.006
  -0.06942544  0.10315644  0.00000000       0.006
  -0.05554035  0.10315644  0.00000000       0.006
  -0.04165527  0.10315644  0.00000000       0.006
  -0.02777018  0.10315644  0.00000000       0.006
  -0.01388509  0.10315644  0.00000000       0.006
   0.00000000  0.11605100  0.00000000       0.003
   0.01388509  0.11605100  0.00000000       0.006
   0.02777018  0.11605100  0.00000000       0.006
   0.04165527  0.11605100  0.00000000       0.006
   0.05554035  0.11605100  0.00000000       0.006
   0.06942544  0.11605100  0.00000000       0.006
   0.08331053  0.11605100  0.00000000       0.006
   0.09719562  0.11605100  0.00000000       0.006
   0.11108071  0.11605100  0.00000000       0.006
   0.12496580  0.11605100  0.00000000       0.003
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.003
   0.05555556  0.00000000  0.00000000       0.006
   0.11111111  0.00000000  0.00000000       0.006
   0.16666667  0.00000000  0.00000000       0.006
   0.22222222  0.00000000  0.00000000       0.006
   0.27777778  0.00000000  0.00000000       0.006
   0.33333333  0.00000000  0.00000000       0.006
   0.38888889  0.00000000  0.00000000       0.006
   0.44444444  0.00000000  0.00000000       0.006
   0.50000000  0.00000000  0.00000000       0.003
   0.00000000  0.05555556  0.00000000       0.006
   0.05555556  0.05555556  0.00000000       0.006
   0.11111111  0.05555556  0.00000000       0.006
   0.16666667  0.05555556  0.00000000       0.006
   0.22222222  0.05555556  0.00000000       0.006
   0.27777778  0.05555556  0.00000000       0.006
   0.33333333  0.05555556  0.00000000       0.006
   0.38888889  0.05555556  0.00000000       0.006
   0.44444444  0.05555556  0.00000000       0.006
   0.50000000  0.05555556  0.00000000       0.006
  -0.44444444  0.05555556  0.00000000       0.006
  -0.38888889  0.05555556  0.00000000       0.006
  -0.33333333  0.05555556  0.00000000       0.006
  -0.27777778  0.05555556  0.00000000       0.006
  -0.22222222  0.05555556  0.00000000       0.006
  -0.16666667  0.05555556  0.00000000       0.006
  -0.11111111  0.05555556  0.00000000       0.006
  -0.05555556  0.05555556  0.00000000       0.006
   0.00000000  0.11111111  0.00000000       0.006
   0.05555556  0.11111111  0.00000000       0.006
   0.11111111  0.11111111  0.00000000       0.006
   0.16666667  0.11111111  0.00000000       0.006
   0.22222222  0.11111111  0.00000000       0.006
   0.27777778  0.11111111  0.00000000       0.006
   0.33333333  0.11111111  0.00000000       0.006
   0.38888889  0.11111111  0.00000000       0.006
   0.44444444  0.11111111  0.00000000       0.006
   0.50000000  0.11111111  0.00000000       0.006
  -0.44444444  0.11111111  0.00000000       0.006
  -0.38888889  0.11111111  0.00000000       0.006
  -0.33333333  0.11111111  0.00000000       0.006
  -0.27777778  0.11111111  0.00000000       0.006
  -0.22222222  0.11111111  0.00000000       0.006
  -0.16666667  0.11111111  0.00000000       0.006
  -0.11111111  0.11111111  0.00000000       0.006
  -0.05555556  0.11111111  0.00000000       0.006
   0.00000000  0.16666667  0.00000000       0.006
   0.05555556  0.16666667  0.00000000       0.006
   0.11111111  0.16666667  0.00000000       0.006
   0.16666667  0.16666667  0.00000000       0.006
   0.22222222  0.16666667  0.00000000       0.006
   0.27777778  0.16666667  0.00000000       0.006
   0.33333333  0.16666667  0.00000000       0.006
   0.38888889  0.16666667  0.00000000       0.006
   0.44444444  0.16666667  0.00000000       0.006
   0.50000000  0.16666667  0.00000000       0.006
  -0.44444444  0.16666667  0.00000000       0.006
  -0.38888889  0.16666667  0.00000000       0.006
  -0.33333333  0.16666667  0.00000000       0.006
  -0.27777778  0.16666667  0.00000000       0.006
  -0.22222222  0.16666667  0.00000000       0.006
  -0.16666667  0.16666667  0.00000000       0.006
  -0.11111111  0.16666667  0.00000000       0.006
  -0.05555556  0.16666667  0.00000000       0.006
   0.00000000  0.22222222  0.00000000       0.006
   0.05555556  0.22222222  0.00000000       0.006
   0.11111111  0.22222222  0.00000000       0.006
   0.16666667  0.22222222  0.00000000       0.006
   0.22222222  0.22222222  0.00000000       0.006
   0.27777778  0.22222222  0.00000000       0.006
   0.33333333  0.22222222  0.00000000       0.006
   0.38888889  0.22222222  0.00000000       0.006
   0.44444444  0.22222222  0.00000000       0.006
   0.50000000  0.22222222  0.00000000       0.006
  -0.44444444  0.22222222  0.00000000       0.006
  -0.38888889  0.22222222  0.00000000       0.006
  -0.33333333  0.22222222  0.00000000       0.006
  -0.27777778  0.22222222  0.00000000       0.006
  -0.22222222  0.22222222  0.00000000       0.006
  -0.16666667  0.22222222  0.00000000       0.006
  -0.11111111  0.22222222  0.00000000       0.006
  -0.05555556  0.22222222  0.00000000       0.006
   0.00000000  0.27777778  0.00000000       0.006
   0.05555556  0.27777778  0.00000000       0.006
   0.11111111  0.27777778  0.00000000       0.006
   0.16666667  0.27777778  0.00000000       0.006
   0.22222222  0.27777778  0.00000000       0.006
   0.27777778  0.27777778  0.00000000       0.006
   0.33333333  0.27777778  0.00000000       0.006
   0.38888889  0.27777778  0.00000000       0.006
   0.44444444  0.27777778  0.00000000       0.006
   0.50000000  0.27777778  0.00000000       0.006
  -0.44444444  0.27777778  0.00000000       0.006
  -0.38888889  0.27777778  0.00000000       0.006
  -0.33333333  0.27777778  0.00000000       0.006
  -0.27777778  0.27777778  0.00000000       0.006
  -0.22222222  0.27777778  0.00000000       0.006
  -0.16666667  0.27777778  0.00000000       0.006
  -0.11111111  0.27777778  0.00000000       0.006
  -0.05555556  0.27777778  0.00000000       0.006
   0.00000000  0.33333333  0.00000000       0.006
   0.05555556  0.33333333  0.00000000       0.006
   0.11111111  0.33333333  0.00000000       0.006
   0.16666667  0.33333333  0.00000000       0.006
   0.22222222  0.33333333  0.00000000       0.006
   0.27777778  0.33333333  0.00000000       0.006
   0.33333333  0.33333333  0.00000000       0.006
   0.38888889  0.33333333  0.00000000       0.006
   0.44444444  0.33333333  0.00000000       0.006
   0.50000000  0.33333333  0.00000000       0.006
  -0.44444444  0.33333333  0.00000000       0.006
  -0.38888889  0.33333333  0.00000000       0.006
  -0.33333333  0.33333333  0.00000000       0.006
  -0.27777778  0.33333333  0.00000000       0.006
  -0.22222222  0.33333333  0.00000000       0.006
  -0.16666667  0.33333333  0.00000000       0.006
  -0.11111111  0.33333333  0.00000000       0.006
  -0.05555556  0.33333333  0.00000000       0.006
   0.00000000  0.38888889  0.00000000       0.006
   0.05555556  0.38888889  0.00000000       0.006
   0.11111111  0.38888889  0.00000000       0.006
   0.16666667  0.38888889  0.00000000       0.006
   0.22222222  0.38888889  0.00000000       0.006
   0.27777778  0.38888889  0.00000000       0.006
   0.33333333  0.38888889  0.00000000       0.006
   0.38888889  0.38888889  0.00000000       0.006
   0.44444444  0.38888889  0.00000000       0.006
   0.50000000  0.38888889  0.00000000       0.006
  -0.44444444  0.38888889  0.00000000       0.006
  -0.38888889  0.38888889  0.00000000       0.006
  -0.33333333  0.38888889  0.00000000       0.006
  -0.27777778  0.38888889  0.00000000       0.006
  -0.22222222  0.38888889  0.00000000       0.006
  -0.16666667  0.38888889  0.00000000       0.006
  -0.11111111  0.38888889  0.00000000       0.006
  -0.05555556  0.38888889  0.00000000       0.006
   0.00000000  0.44444444  0.00000000       0.006
   0.05555556  0.44444444  0.00000000       0.006
   0.11111111  0.44444444  0.00000000       0.006
   0.16666667  0.44444444  0.00000000       0.006
   0.22222222  0.44444444  0.00000000       0.006
   0.27777778  0.44444444  0.00000000       0.006
   0.33333333  0.44444444  0.00000000       0.006
   0.38888889  0.44444444  0.00000000       0.006
   0.44444444  0.44444444  0.00000000       0.006
   0.50000000  0.44444444  0.00000000       0.006
  -0.44444444  0.44444444  0.00000000       0.006
  -0.38888889  0.44444444  0.00000000       0.006
  -0.33333333  0.44444444  0.00000000       0.006
  -0.27777778  0.44444444  0.00000000       0.006
  -0.22222222  0.44444444  0.00000000       0.006
  -0.16666667  0.44444444  0.00000000       0.006
  -0.11111111  0.44444444  0.00000000       0.006
  -0.05555556  0.44444444  0.00000000       0.006
   0.00000000  0.50000000  0.00000000       0.003
   0.05555556  0.50000000  0.00000000       0.006
   0.11111111  0.50000000  0.00000000       0.006
   0.16666667  0.50000000  0.00000000       0.006
   0.22222222  0.50000000  0.00000000       0.006
   0.27777778  0.50000000  0.00000000       0.006
   0.33333333  0.50000000  0.00000000       0.006
   0.38888889  0.50000000  0.00000000       0.006
   0.44444444  0.50000000  0.00000000       0.006
   0.50000000  0.50000000  0.00000000       0.003
 
 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 :   0.0556 0.0000 0.0000  plane waves:   26539
 k-point  3 :   0.1111 0.0000 0.0000  plane waves:   26555
 k-point  4 :   0.1667 0.0000 0.0000  plane waves:   26551
 k-point  5 :   0.2222 0.0000 0.0000  plane waves:   26555
 k-point  6 :   0.2778 0.0000 0.0000  plane waves:   26538
 k-point  7 :   0.3333 0.0000 0.0000  plane waves:   26548
 k-point  8 :   0.3889 0.0000 0.0000  plane waves:   26510
 k-point  9 :   0.4444 0.0000 0.0000  plane waves:   26474
 k-point 10 :   0.5000 0.0000 0.0000  plane waves:   26462
 k-point 11 :   0.0000 0.0556 0.0000  plane waves:   26553
 k-point 12 :   0.0556 0.0556 0.0000  plane waves:   26529
 k-point 13 :   0.1111 0.0556 0.0000  plane waves:   26552
 k-point 14 :   0.1667 0.0556 0.0000  plane waves:   26534
 k-point 15 :   0.2222 0.0556 0.0000  plane waves:   26529
 k-point 16 :   0.2778 0.0556 0.0000  plane waves:   26530
 k-point 17 :   0.3333 0.0556 0.0000  plane waves:   26527
 k-point 18 :   0.3889 0.0556 0.0000  plane waves:   26517
 k-point 19 :   0.4444 0.0556 0.0000  plane waves:   26485
 k-point 20 :   0.5000 0.0556 0.0000  plane waves:   26478
 k-point 21 :  -0.4444 0.0556 0.0000  plane waves:   26485
 k-point 22 :  -0.3889 0.0556 0.0000  plane waves:   26517
 k-point 23 :  -0.3333 0.0556 0.0000  plane waves:   26527
 k-point 24 :  -0.2778 0.0556 0.0000  plane waves:   26530
 k-point 25 :  -0.2222 0.0556 0.0000  plane waves:   26529
 k-point 26 :  -0.1667 0.0556 0.0000  plane waves:   26534
 k-point 27 :  -0.1111 0.0556 0.0000  plane waves:   26552
 k-point 28 :  -0.0556 0.0556 0.0000  plane waves:   26529
 k-point 29 :   0.0000 0.1111 0.0000  plane waves:   26566
 k-point 30 :   0.0556 0.1111 0.0000  plane waves:   26544
 k-point 31 :   0.1111 0.1111 0.0000  plane waves:   26569
 k-point 32 :   0.1667 0.1111 0.0000  plane waves:   26540
 k-point 33 :   0.2222 0.1111 0.0000  plane waves:   26543
 k-point 34 :   0.2778 0.1111 0.0000  plane waves:   26518
 k-point 35 :   0.3333 0.1111 0.0000  plane waves:   26526
 k-point 36 :   0.3889 0.1111 0.0000  plane waves:   26525
 k-point 37 :   0.4444 0.1111 0.0000  plane waves:   26534
 k-point 38 :   0.5000 0.1111 0.0000  plane waves:   26496
 k-point 39 :  -0.4444 0.1111 0.0000  plane waves:   26534
 k-point 40 :  -0.3889 0.1111 0.0000  plane waves:   26525
 k-point 41 :  -0.3333 0.1111 0.0000  plane waves:   26526
 k-point 42 :  -0.2778 0.1111 0.0000  plane waves:   26518
 k-point 43 :  -0.2222 0.1111 0.0000  plane waves:   26543
 k-point 44 :  -0.1667 0.1111 0.0000  plane waves:   26540
 k-point 45 :  -0.1111 0.1111 0.0000  plane waves:   26569
 k-point 46 :  -0.0556 0.1111 0.0000  plane waves:   26544
 k-point 47 :   0.0000 0.1667 0.0000  plane waves:   26612
 k-point 48 :   0.0556 0.1667 0.0000  plane waves:   26579
 k-point 49 :   0.1111 0.1667 0.0000  plane waves:   26571
 k-point 50 :   0.1667 0.1667 0.0000  plane waves:   26560
 k-point 51 :   0.2222 0.1667 0.0000  plane waves:   26547
 k-point 52 :   0.2778 0.1667 0.0000  plane waves:   26536
 k-point 53 :   0.3333 0.1667 0.0000  plane waves:   26559
 k-point 54 :   0.3889 0.1667 0.0000  plane waves:   26540
 k-point 55 :   0.4444 0.1667 0.0000  plane waves:   26532
 k-point 56 :   0.5000 0.1667 0.0000  plane waves:   26546
 k-point 57 :  -0.4444 0.1667 0.0000  plane waves:   26532
 k-point 58 :  -0.3889 0.1667 0.0000  plane waves:   26540
 k-point 59 :  -0.3333 0.1667 0.0000  plane waves:   26559
 k-point 60 :  -0.2778 0.1667 0.0000  plane waves:   26536
 k-point 61 :  -0.2222 0.1667 0.0000  plane waves:   26547
 k-point 62 :  -0.1667 0.1667 0.0000  plane waves:   26560
 k-point 63 :  -0.1111 0.1667 0.0000  plane waves:   26571
 k-point 64 :  -0.0556 0.1667 0.0000  plane waves:   26579
 k-point 65 :   0.0000 0.2222 0.0000  plane waves:   26610
 k-point 66 :   0.0556 0.2222 0.0000  plane waves:   26617
 k-point 67 :   0.1111 0.2222 0.0000  plane waves:   26585
 k-point 68 :   0.1667 0.2222 0.0000  plane waves:   26556
 k-point 69 :   0.2222 0.2222 0.0000  plane waves:   26541
 k-point 70 :   0.2778 0.2222 0.0000  plane waves:   26573
 k-point 71 :   0.3333 0.2222 0.0000  plane waves:   26586
 k-point 72 :   0.3889 0.2222 0.0000  plane waves:   26559
 k-point 73 :   0.4444 0.2222 0.0000  plane waves:   26538
 k-point 74 :   0.5000 0.2222 0.0000  plane waves:   26576
 k-point 75 :  -0.4444 0.2222 0.0000  plane waves:   26538
 k-point 76 :  -0.3889 0.2222 0.0000  plane waves:   26559
 k-point 77 :  -0.3333 0.2222 0.0000  plane waves:   26586
 k-point 78 :  -0.2778 0.2222 0.0000  plane waves:   26573
 k-point 79 :  -0.2222 0.2222 0.0000  plane waves:   26541
 k-point 80 :  -0.1667 0.2222 0.0000  plane waves:   26556
 k-point 81 :  -0.1111 0.2222 0.0000  plane waves:   26585
 k-point 82 :  -0.0556 0.2222 0.0000  plane waves:   26617
 k-point 83 :   0.0000 0.2778 0.0000  plane waves:   26606
 k-point 84 :   0.0556 0.2778 0.0000  plane waves:   26597
 k-point 85 :   0.1111 0.2778 0.0000  plane waves:   26566
 k-point 86 :   0.1667 0.2778 0.0000  plane waves:   26568
 k-point 87 :   0.2222 0.2778 0.0000  plane waves:   26568
 k-point 88 :   0.2778 0.2778 0.0000  plane waves:   26597
 k-point 89 :   0.3333 0.2778 0.0000  plane waves:   26593
 k-point 90 :   0.3889 0.2778 0.0000  plane waves:   26601
 k-point 91 :   0.4444 0.2778 0.0000  plane waves:   26596
 k-point 92 :   0.5000 0.2778 0.0000  plane waves:   26620
 k-point 93 :  -0.4444 0.2778 0.0000  plane waves:   26596
 k-point 94 :  -0.3889 0.2778 0.0000  plane waves:   26601
 k-point 95 :  -0.3333 0.2778 0.0000  plane waves:   26593
 k-point 96 :  -0.2778 0.2778 0.0000  plane waves:   26597
 k-point 97 :  -0.2222 0.2778 0.0000  plane waves:   26568
 k-point 98 :  -0.1667 0.2778 0.0000  plane waves:   26568
 k-point 99 :  -0.1111 0.2778 0.0000  plane waves:   26566
 k-point ** :  -0.0556 0.2778 0.0000  plane waves:   26597
 k-point ** :   0.0000 0.3333 0.0000  plane waves:   26620
 k-point ** :   0.0556 0.3333 0.0000  plane waves:   26606
 k-point ** :   0.1111 0.3333 0.0000  plane waves:   26553
 k-point ** :   0.1667 0.3333 0.0000  plane waves:   26557
 k-point ** :   0.2222 0.3333 0.0000  plane waves:   26553
 k-point ** :   0.2778 0.3333 0.0000  plane waves:   26579
 k-point ** :   0.3333 0.3333 0.0000  plane waves:   26605
 k-point ** :   0.3889 0.3333 0.0000  plane waves:   26619
 k-point ** :   0.4444 0.3333 0.0000  plane waves:   26641
 k-point ** :   0.5000 0.3333 0.0000  plane waves:   26650
 k-point ** :  -0.4444 0.3333 0.0000  plane waves:   26641
 k-point ** :  -0.3889 0.3333 0.0000  plane waves:   26619
 k-point ** :  -0.3333 0.3333 0.0000  plane waves:   26605
 k-point ** :  -0.2778 0.3333 0.0000  plane waves:   26579
 k-point ** :  -0.2222 0.3333 0.0000  plane waves:   26553
 k-point ** :  -0.1667 0.3333 0.0000  plane waves:   26557
 k-point ** :  -0.1111 0.3333 0.0000  plane waves:   26553
 k-point ** :  -0.0556 0.3333 0.0000  plane waves:   26606
 k-point ** :   0.0000 0.3889 0.0000  plane waves:   26588
 k-point ** :   0.0556 0.3889 0.0000  plane waves:   26577
 k-point ** :   0.1111 0.3889 0.0000  plane waves:   26575
 k-point ** :   0.1667 0.3889 0.0000  plane waves:   26589
 k-point ** :   0.2222 0.3889 0.0000  plane waves:   26573
 k-point ** :   0.2778 0.3889 0.0000  plane waves:   26596
 k-point ** :   0.3333 0.3889 0.0000  plane waves:   26590
 k-point ** :   0.3889 0.3889 0.0000  plane waves:   26624
 k-point ** :   0.4444 0.3889 0.0000  plane waves:   26670
 k-point ** :   0.5000 0.3889 0.0000  plane waves:   26682
 k-point ** :  -0.4444 0.3889 0.0000  plane waves:   26670
 k-point ** :  -0.3889 0.3889 0.0000  plane waves:   26624
 k-point ** :  -0.3333 0.3889 0.0000  plane waves:   26590
 k-point ** :  -0.2778 0.3889 0.0000  plane waves:   26596
 k-point ** :  -0.2222 0.3889 0.0000  plane waves:   26573
 k-point ** :  -0.1667 0.3889 0.0000  plane waves:   26589
 k-point ** :  -0.1111 0.3889 0.0000  plane waves:   26575
 k-point ** :  -0.0556 0.3889 0.0000  plane waves:   26577
 k-point ** :   0.0000 0.4444 0.0000  plane waves:   26546
 k-point ** :   0.0556 0.4444 0.0000  plane waves:   26566
 k-point ** :   0.1111 0.4444 0.0000  plane waves:   26561
 k-point ** :   0.1667 0.4444 0.0000  plane waves:   26582
 k-point ** :   0.2222 0.4444 0.0000  plane waves:   26545
 k-point ** :   0.2778 0.4444 0.0000  plane waves:   26580
 k-point ** :   0.3333 0.4444 0.0000  plane waves:   26612
 k-point ** :   0.3889 0.4444 0.0000  plane waves:   26629
 k-point ** :   0.4444 0.4444 0.0000  plane waves:   26663
 k-point ** :   0.5000 0.4444 0.0000  plane waves:   26668
 k-point ** :  -0.4444 0.4444 0.0000  plane waves:   26663
 k-point ** :  -0.3889 0.4444 0.0000  plane waves:   26629
 k-point ** :  -0.3333 0.4444 0.0000  plane waves:   26612
 k-point ** :  -0.2778 0.4444 0.0000  plane waves:   26580
 k-point ** :  -0.2222 0.4444 0.0000  plane waves:   26545
 k-point ** :  -0.1667 0.4444 0.0000  plane waves:   26582
 k-point ** :  -0.1111 0.4444 0.0000  plane waves:   26561
 k-point ** :  -0.0556 0.4444 0.0000  plane waves:   26566
 k-point ** :   0.0000 0.5000 0.0000  plane waves:   26532
 k-point ** :   0.0556 0.5000 0.0000  plane waves:   26568
 k-point ** :   0.1111 0.5000 0.0000  plane waves:   26582
 k-point ** :   0.1667 0.5000 0.0000  plane waves:   26576
 k-point ** :   0.2222 0.5000 0.0000  plane waves:   26572
 k-point ** :   0.2778 0.5000 0.0000  plane waves:   26590
 k-point ** :   0.3333 0.5000 0.0000  plane waves:   26602
 k-point ** :   0.3889 0.5000 0.0000  plane waves:   26680
 k-point ** :   0.4444 0.5000 0.0000  plane waves:   26696
 k-point ** :   0.5000 0.5000 0.0000  plane waves:   26668

 maximum and minimum number of plane-waves per node :      3367     3278

 maximum number of plane-waves:     26696
 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   284838. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     105747. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :     123212. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 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    0.0031: real time    0.0031


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


    POTLOK:  cpu time    0.1302: real time    0.1383
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    9.6947: real time    9.7838
       DOS:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    9.8286: real time    9.9260

 eigenvalue-minimisations  :  9264
 total energy-change (2. order) : 0.4483077E+03  (-0.1698468E+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 =        -0.00018654
  eigenvalues    EBANDS =      -109.69100011
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       448.30768793 eV

  energy without entropy =      448.30787447  energy(sigma->0) =      448.30778120


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




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


     EDDAV:  cpu time   13.9594: real time   14.0411
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   13.9603: real time   14.0420

 eigenvalue-minimisations  : 15012
 total energy-change (2. order) :-0.4464852E+03  (-0.4294978E+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 =      -556.17641718
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.82245740 eV

  energy without entropy =        1.82245740  energy(sigma->0) =        1.82245740


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




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


     EDDAV:  cpu time   10.6064: real time   10.6794
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   10.6073: real time   10.6803

 eigenvalue-minimisations  : 10516
 total energy-change (2. order) :-0.8492848E+02  (-0.8471025E+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 =      -641.10489909
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.10602451 eV

  energy without entropy =      -83.10602451  energy(sigma->0) =      -83.10602451


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




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


     EDDAV:  cpu time   12.6998: real time   12.7880
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   12.7007: real time   12.7889

 eigenvalue-minimisations  : 13240
 total energy-change (2. order) :-0.3144336E+01  (-0.3134594E+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 =      -644.24923470
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25036012 eV

  energy without entropy =      -86.25036012  energy(sigma->0) =      -86.25036012


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




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


     EDDAV:  cpu time   13.2010: real time   13.2367
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5113: real time    0.5128
    MIXING:  cpu time    0.0058: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   13.7190: real time   13.7566

 eigenvalue-minimisations  : 13948
 total energy-change (2. order) :-0.6494243E-01  (-0.6482230E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5581431 magnetization 

 Broyden mixing:
  rms(total) = 0.14704E+01    rms(broyden)= 0.14704E+01
  rms(prec ) = 0.15080E+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 =      -644.31417713
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31530255 eV

  energy without entropy =      -86.31530255  energy(sigma->0) =      -86.31530255


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




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


    POTLOK:  cpu time    0.1099: real time    0.1103
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time   12.3769: real time   12.4097
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5093: real time    0.5105
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   13.0051: real time   13.0397

 eigenvalue-minimisations  : 12832
 total energy-change (2. order) : 0.3372072E+01  (-0.6231880E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4293434 magnetization 

 Broyden mixing:
  rms(total) = 0.77742E+00    rms(broyden)= 0.77742E+00
  rms(prec ) = 0.79307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6543
  1.6543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.08254640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21702420
  PAW double counting   =      1984.71797384    -1992.57778009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.41086834
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94323029 eV

  energy without entropy =      -82.94323029  energy(sigma->0) =      -82.94323029


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




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


    POTLOK:  cpu time    0.1076: real time    0.1081
    SETDIJ:  cpu time    0.0027: real time    0.0028
     EDDAV:  cpu time   11.9363: real time   11.9682
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5090: real time    0.5105
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   12.5623: real time   12.5962

 eigenvalue-minimisations  : 12272
 total energy-change (2. order) : 0.7979958E+00  (-0.1528761E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941888 magnetization 

 Broyden mixing:
  rms(total) = 0.30459E+00    rms(broyden)= 0.30459E+00
  rms(prec ) = 0.30951E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8145
  1.2269  2.4021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.49788573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22294745
  PAW double counting   =      2900.89497554    -2909.30756088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.65067737
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14523451 eV

  energy without entropy =      -82.14523451  energy(sigma->0) =      -82.14523451


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




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


    POTLOK:  cpu time    0.1090: real time    0.1095
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time   12.3870: real time   12.4211
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5089: real time    0.5102
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   13.0123: real time   13.0482

 eigenvalue-minimisations  : 12828
 total energy-change (2. order) : 0.7818166E-01  (-0.2350978E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3959885 magnetization 

 Broyden mixing:
  rms(total) = 0.76388E-01    rms(broyden)= 0.76388E-01
  rms(prec ) = 0.80275E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7402
  1.1726  2.3207  1.7273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.88908764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96251954
  PAW double counting   =      3468.29914502    -3476.89104181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.74155444
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06705285 eV

  energy without entropy =      -82.06705285  energy(sigma->0) =      -82.06705285


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




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


    POTLOK:  cpu time    0.1083: real time    0.1088
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time   12.1002: real time   12.1341
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5163: real time    0.5176
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   12.7326: real time   12.7683

 eigenvalue-minimisations  : 12300
 total energy-change (2. order) : 0.1055606E-01  (-0.3209075E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941637 magnetization 

 Broyden mixing:
  rms(total) = 0.20662E-01    rms(broyden)= 0.20662E-01
  rms(prec ) = 0.26555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6605
  2.4738  1.1108  1.1108  1.9466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.43990448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95118318
  PAW double counting   =      3508.13351233    -3516.69422818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.20002612
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05649679 eV

  energy without entropy =      -82.05649679  energy(sigma->0) =      -82.05649679


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




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


    POTLOK:  cpu time    0.1083: real time    0.1088
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time   12.6330: real time   12.6671
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5115: real time    0.5128
    MIXING:  cpu time    0.0064: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time   13.2616: real time   13.2976

 eigenvalue-minimisations  : 13164
 total energy-change (2. order) : 0.3905955E-02  (-0.2736930E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938403 magnetization 

 Broyden mixing:
  rms(total) = 0.11223E-01    rms(broyden)= 0.11223E-01
  rms(prec ) = 0.17234E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6806
  2.3100  2.3100  1.0476  1.3678  1.3678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.48552024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99374405
  PAW double counting   =      3533.76951441    -3542.32654070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.19675484
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05259083 eV

  energy without entropy =      -82.05259083  energy(sigma->0) =      -82.05259083


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




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


    POTLOK:  cpu time    0.1086: real time    0.1093
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time   11.5827: real time   11.6133
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5113: real time    0.5127
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   12.2127: real time   12.2455

 eigenvalue-minimisations  : 11816
 total energy-change (2. order) : 0.1925978E-02  (-0.3408423E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942800 magnetization 

 Broyden mixing:
  rms(total) = 0.85676E-02    rms(broyden)= 0.85675E-02
  rms(prec ) = 0.12076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7601
  3.1409  2.5500  1.7209  1.0472  1.0508  1.0508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.26957100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01824934
  PAW double counting   =      3520.25819687    -3528.80949652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.44101004
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05066486 eV

  energy without entropy =      -82.05066486  energy(sigma->0) =      -82.05066486


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




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


    POTLOK:  cpu time    0.1102: real time    0.1106
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time   11.5425: real time   11.5734
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5090: real time    0.5104
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   12.1694: real time   12.2022

 eigenvalue-minimisations  : 11800
 total energy-change (2. order) : 0.2757405E-03  (-0.1849090E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929063 magnetization 

 Broyden mixing:
  rms(total) = 0.44116E-02    rms(broyden)= 0.44116E-02
  rms(prec ) = 0.64662E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9434
  3.9242  2.6812  1.8952  1.8952  0.9527  1.1277  1.1277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.36706071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06115512
  PAW double counting   =      3524.47873292    -3533.02937078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.38681215
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05038911 eV

  energy without entropy =      -82.05038911  energy(sigma->0) =      -82.05038911


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




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


    POTLOK:  cpu time    0.1097: real time    0.1101
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time   11.1207: real time   11.1518
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5089: real time    0.5103
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   11.7476: real time   11.7805

 eigenvalue-minimisations  : 11124
 total energy-change (2. order) :-0.1441769E-02  (-0.5760772E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926216 magnetization 

 Broyden mixing:
  rms(total) = 0.33399E-02    rms(broyden)= 0.33399E-02
  rms(prec ) = 0.41002E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0441
  5.4002  2.4598  2.4598  1.7129  0.9391  1.1632  1.1088  1.1088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.35662139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06491690
  PAW double counting   =      3520.28372897    -3528.83132369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.40549816
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05183088 eV

  energy without entropy =      -82.05183088  energy(sigma->0) =      -82.05183088


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




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


    POTLOK:  cpu time    0.1098: real time    0.1103
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time   11.5716: real time   11.6037
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5085: real time    0.5098
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   12.1988: real time   12.2327

 eigenvalue-minimisations  : 11584
 total energy-change (2. order) :-0.7078943E-03  (-0.1711446E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926955 magnetization 

 Broyden mixing:
  rms(total) = 0.14701E-02    rms(broyden)= 0.14700E-02
  rms(prec ) = 0.19859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2199
  6.5564  3.0281  2.3543  2.1915  1.4892  1.1581  1.1581  0.9585  1.0850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.27377004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07040158
  PAW double counting   =      3520.57608941    -3529.12497209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.49325413
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05253878 eV

  energy without entropy =      -82.05253878  energy(sigma->0) =      -82.05253878


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




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


    POTLOK:  cpu time    0.1086: real time    0.1091
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time   10.7796: real time   10.8085
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5099: real time    0.5112
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time   11.4084: real time   11.4392

 eigenvalue-minimisations  : 10664
 total energy-change (2. order) :-0.8499308E-03  (-0.9894949E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927197 magnetization 

 Broyden mixing:
  rms(total) = 0.82236E-03    rms(broyden)= 0.82236E-03
  rms(prec ) = 0.10258E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2338
  7.2247  3.3723  2.5049  2.0661  1.7205  1.1473  1.1473  1.2180  0.9639  0.9730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.27598149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06728773
  PAW double counting   =      3520.35332628    -3528.90277285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.48821487
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05338871 eV

  energy without entropy =      -82.05338871  energy(sigma->0) =      -82.05338871


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




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


    POTLOK:  cpu time    0.1083: real time    0.1087
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time   11.0843: real time   11.1154
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5203: real time    0.5217
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   11.7248: real time   11.7576

 eigenvalue-minimisations  : 11064
 total energy-change (2. order) :-0.3696253E-03  (-0.2439515E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926860 magnetization 

 Broyden mixing:
  rms(total) = 0.67295E-03    rms(broyden)= 0.67295E-03
  rms(prec ) = 0.78235E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4039
  7.8426  4.4023  2.6025  2.6025  2.0787  1.6015  1.1468  1.1468  1.0886  1.0074
  0.9228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55483604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06812454
  PAW double counting   =      3520.79228713    -3529.34179389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21050657
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05375833 eV

  energy without entropy =      -82.05375833  energy(sigma->0) =      -82.05375833


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




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


    POTLOK:  cpu time    0.1090: real time    0.1095
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time   10.2867: real time   10.3151
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5110: real time    0.5123
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time   10.9159: real time   10.9462

 eigenvalue-minimisations  : 10028
 total energy-change (2. order) :-0.3445688E-03  (-0.6615203E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926179 magnetization 

 Broyden mixing:
  rms(total) = 0.47342E-03    rms(broyden)= 0.47342E-03
  rms(prec ) = 0.50874E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3983
  7.9132  5.0460  2.8129  2.5655  1.7999  1.6708  1.6708  1.1568  1.1568  0.9432
  1.0219  1.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69269467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06780909
  PAW double counting   =      3520.81419216    -3529.36292964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07344633
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05410290 eV

  energy without entropy =      -82.05410290  energy(sigma->0) =      -82.05410290


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




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


    POTLOK:  cpu time    0.1074: real time    0.1079
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time   11.1954: real time   11.2257
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5085: real time    0.5099
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time   11.8207: real time   11.8530

 eigenvalue-minimisations  : 11352
 total energy-change (2. order) :-0.5294573E-04  (-0.6824186E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926648 magnetization 

 Broyden mixing:
  rms(total) = 0.16459E-03    rms(broyden)= 0.16459E-03
  rms(prec ) = 0.20113E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3929
  8.1829  5.3099  2.9287  2.6043  2.1082  2.1082  1.4088  1.1816  1.1816  1.1165
  0.9614  0.9614  1.0547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75944263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06764870
  PAW double counting   =      3520.69582094    -3529.24482159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.00632776
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05415585 eV

  energy without entropy =      -82.05415585  energy(sigma->0) =      -82.05415585


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




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


    POTLOK:  cpu time    0.1089: real time    0.1094
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time   10.4885: real time   10.5171
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5655: real time    0.5669
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   11.1722: real time   11.2028

 eigenvalue-minimisations  : 10280
 total energy-change (2. order) :-0.4269054E-04  (-0.3678883E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926554 magnetization 

 Broyden mixing:
  rms(total) = 0.72254E-04    rms(broyden)= 0.72254E-04
  rms(prec ) = 0.99931E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3902
  8.0254  5.9536  3.0973  2.7435  2.5739  1.8898  1.6064  1.1929  1.1929  0.9458
  1.0312  1.0616  1.0743  1.0743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.77142785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06724634
  PAW double counting   =      3520.68784435    -3529.23683849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99398938
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05419854 eV

  energy without entropy =      -82.05419854  energy(sigma->0) =      -82.05419854


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




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


    POTLOK:  cpu time    0.1090: real time    0.1097
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time   10.5269: real time   10.5557
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5197: real time    0.5211
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time   11.1662: real time   11.1972

 eigenvalue-minimisations  : 10368
 total energy-change (2. order) :-0.1812062E-04  (-0.9544558E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926543 magnetization 

 Broyden mixing:
  rms(total) = 0.50348E-04    rms(broyden)= 0.50348E-04
  rms(prec ) = 0.66563E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4256
  8.1249  6.3722  3.8102  2.8223  2.4101  1.9833  1.9833  1.3796  1.1890  1.1890
  1.1287  1.1287  0.9514  0.9556  0.9556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.80057763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735470
  PAW double counting   =      3520.69493146    -3529.24399107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96490061
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05421666 eV

  energy without entropy =      -82.05421666  energy(sigma->0) =      -82.05421666


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




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


    POTLOK:  cpu time    0.1090: real time    0.1095
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    9.6072: real time    9.6339
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5184: real time    0.5198
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   10.2456: real time   10.2741

 eigenvalue-minimisations  :  9072
 total energy-change (2. order) :-0.1115136E-04  (-0.4532135E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926519 magnetization 

 Broyden mixing:
  rms(total) = 0.24510E-04    rms(broyden)= 0.24510E-04
  rms(prec ) = 0.32957E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4771
  8.0824  7.1146  4.4833  2.8763  2.5017  2.5017  1.8396  1.6169  1.2022  1.2022
  1.1550  1.1550  1.0129  1.0129  0.9583  0.9186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82113944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734096
  PAW double counting   =      3520.66727506    -3529.21628393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94438695
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422781 eV

  energy without entropy =      -82.05422781  energy(sigma->0) =      -82.05422781


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




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


    POTLOK:  cpu time    0.1093: real time    0.1098
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    9.2639: real time    9.2884
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5199: real time    0.5212
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    9.9036: real time    9.9300

 eigenvalue-minimisations  :  8464
 total energy-change (2. order) :-0.4213116E-05  (-0.6092700E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926493 magnetization 

 Broyden mixing:
  rms(total) = 0.31346E-04    rms(broyden)= 0.31346E-04
  rms(prec ) = 0.33893E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5501
  7.9087  7.9087  4.9239  3.1216  2.6449  2.6449  2.2599  1.8395  1.5488  1.1834
  1.1834  1.1717  1.1717  0.9671  0.9671  0.9824  0.9232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83190363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734787
  PAW double counting   =      3520.71449467    -3529.26348711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93365030
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423202 eV

  energy without entropy =      -82.05423202  energy(sigma->0) =      -82.05423202


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




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


    POTLOK:  cpu time    0.1111: real time    0.1116
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    9.0228: real time    9.0472
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5190: real time    0.5202
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    9.6619: real time    9.6881

 eigenvalue-minimisations  :  8220
 total energy-change (2. order) :-0.2326612E-05  (-0.3396666E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926526 magnetization 

 Broyden mixing:
  rms(total) = 0.10650E-04    rms(broyden)= 0.10649E-04
  rms(prec ) = 0.11508E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5219
  8.1858  8.1858  5.3379  3.4556  2.6743  2.5517  2.2564  1.8952  1.5409  1.1887
  1.1887  1.1614  1.1614  0.9915  0.9750  0.9750  0.8811  0.7884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83910976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737266
  PAW double counting   =      3520.69440993    -3529.24341925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92645442
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423435 eV

  energy without entropy =      -82.05423435  energy(sigma->0) =      -82.05423435


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




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


    POTLOK:  cpu time    0.1098: real time    0.1103
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    9.4973: real time    9.5230
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6566: real time    0.6587
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   10.2737: real time   10.3020

 eigenvalue-minimisations  :  8912
 total energy-change (2. order) :-0.3091100E-06  (-0.3901369E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926517 magnetization 

 Broyden mixing:
  rms(total) = 0.92017E-05    rms(broyden)= 0.92015E-05
  rms(prec ) = 0.97488E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5410
  8.7585  8.2994  5.6208  3.8105  2.8082  2.4312  2.2609  1.9585  1.5926  1.3112
  1.3112  1.1607  1.1607  1.0977  0.9429  0.9429  0.9881  0.9496  0.8733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84003370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736845
  PAW double counting   =      3520.69596670    -3529.24497755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92552505
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423466 eV

  energy without entropy =      -82.05423466  energy(sigma->0) =      -82.05423466


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




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


    POTLOK:  cpu time    0.1101: real time    0.1107
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    8.7322: real time    8.7567
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5106: real time    0.5119
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    9.3632: real time    9.3896

 eigenvalue-minimisations  :  7828
 total energy-change (2. order) :-0.2529323E-06  (-0.1654826E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926517 magnetization 

 Broyden mixing:
  rms(total) = 0.49846E-05    rms(broyden)= 0.49846E-05
  rms(prec ) = 0.52526E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5553
  9.2129  8.2806  5.7895  4.0898  2.7729  2.6445  2.5328  1.9666  1.9666  1.4151
  1.1724  1.1724  1.1972  1.1972  1.0775  0.9820  0.9820  0.9519  0.8773  0.8253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84014210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736654
  PAW double counting   =      3520.69856088    -3529.24756849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92541823
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423491 eV

  energy without entropy =      -82.05423491  energy(sigma->0) =      -82.05423491


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




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


    POTLOK:  cpu time    0.1106: real time    0.1112
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    9.0711: real time    9.0948
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5140: real time    0.5153
    MIXING:  cpu time    0.0097: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    9.7080: real time    9.7337

 eigenvalue-minimisations  :  8228
 total energy-change (2. order) :-0.1129270E-06  (-0.1413292E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926511 magnetization 

 Broyden mixing:
  rms(total) = 0.18394E-05    rms(broyden)= 0.18394E-05
  rms(prec ) = 0.18987E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5076
  9.3251  8.2534  5.8226  4.1133  2.9209  2.5861  2.2920  2.2920  1.8585  1.3267
  1.3036  1.3036  1.1712  1.1712  1.1357  1.1357  1.0471  0.9340  0.9459  0.9459
  0.7751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83989228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736456
  PAW double counting   =      3520.69595346    -3529.24495979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92566746
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423503 eV

  energy without entropy =      -82.05423503  energy(sigma->0) =      -82.05423503


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




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


    POTLOK:  cpu time    0.1110: real time    0.1115
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time   10.2110: real time   10.2388
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5188: real time    0.5204
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   10.8521: real time   10.8819

 eigenvalue-minimisations  :  9780
 total energy-change (2. order) :-0.1627905E-07  (-0.1411645E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926514 magnetization 

 Broyden mixing:
  rms(total) = 0.46850E-06    rms(broyden)= 0.46843E-06
  rms(prec ) = 0.51566E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4942
  9.3758  8.2892  5.8807  4.3048  3.0399  2.7830  2.4653  2.2323  1.7707  1.7508
  1.3823  1.3823  1.1624  1.1624  1.1108  1.1108  1.1272  0.9501  0.9501  0.9487
  0.9229  0.7706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83990249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736244
  PAW double counting   =      3520.69596496    -3529.24497168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92565476
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423504 eV

  energy without entropy =      -82.05423504  energy(sigma->0) =      -82.05423504


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




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


    POTLOK:  cpu time    0.1118: real time    0.1124
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    8.6616: real time    8.6860
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5144: real time    0.5158
    MIXING:  cpu time    0.0098: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    9.2999: real time    9.3263

 eigenvalue-minimisations  :  7748
 total energy-change (2. order) :-0.1094122E-07  (-0.6717699E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926514 magnetization 

 Broyden mixing:
  rms(total) = 0.37949E-06    rms(broyden)= 0.37948E-06
  rms(prec ) = 0.39874E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4602
  9.4100  8.2819  5.8950  4.3673  3.2557  2.7339  2.4605  2.1897  1.8849  1.8849
  1.2090  1.2090  1.1766  1.1766  1.3216  1.3216  1.1908  0.9782  0.9782  0.9869
  0.9869  0.9185  0.7658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83982976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736131
  PAW double counting   =      3520.69607726    -3529.24508430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92572606
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423505 eV

  energy without entropy =      -82.05423505  energy(sigma->0) =      -82.05423505


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




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


    POTLOK:  cpu time    0.1137: real time    0.1142
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    9.1270: real time    9.1523
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    9.2424: real time    9.2682

 eigenvalue-minimisations  :  8396
 total energy-change (2. order) :-0.2283286E-08  (-0.1088663E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926514 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83983988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736169
  PAW double counting   =      3520.69607331    -3529.24508060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571607
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423506 eV

  energy without entropy =      -82.05423506  energy(sigma->0) =      -82.05423506


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




 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 :  -3.0496     XC(G=0):  -1.9597     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       1.3730      0.00000
     24       1.5921      0.00000
     25       1.9582      0.00000
     26       2.3836      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.0556    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6953      2.00000
      2     -21.3660      2.00000
      3     -20.6191      2.00000
      4     -20.5597      2.00000
      5     -17.1075      2.00000
      6     -15.6081      2.00000
      7     -14.9891      2.00000
      8     -13.4327      2.00000
      9     -12.6195      2.00000
     10     -12.1151      2.00000
     11     -11.0114      2.00000
     12     -10.9499      2.00000
     13      -9.9342      2.00000
     14      -9.3520      2.00000
     15      -8.5193      2.00000
     16      -7.7289      2.00000
     17      -5.0894      2.00000
     18      -4.0648      2.00000
     19      -3.7611      2.00000
     20      -3.1860      2.00000
     21       0.4995      0.00000
     22       0.5795      0.00000
     23       1.4017      0.00000
     24       1.6196      0.00000
     25       1.9852      0.00000
     26       2.4082      0.00000
     27       2.5351      0.00000
     28       2.7662      0.00000

 k-point     3 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6317      2.00000
      2     -21.3195      2.00000
      3     -20.9006      2.00000
      4     -20.5885      2.00000
      5     -16.6986      2.00000
      6     -15.8482      2.00000
      7     -15.2472      2.00000
      8     -13.3061      2.00000
      9     -12.5673      2.00000
     10     -11.8273      2.00000
     11     -10.9596      2.00000
     12     -10.7250      2.00000
     13      -9.9787      2.00000
     14      -9.4610      2.00000
     15      -8.6370      2.00000
     16      -7.8179      2.00000
     17      -5.0545      2.00000
     18      -4.1279      2.00000
     19      -3.8679      2.00000
     20      -3.2417      2.00000
     21       0.5544      0.00000
     22       0.6511      0.00000
     23       1.4878      0.00000
     24       1.7026      0.00000
     25       2.0665      0.00000
     26       2.4830      0.00000
     27       2.7212      0.00000
     28       2.9570      0.00000

 k-point     4 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5260      2.00000
      2     -21.3452      2.00000
      3     -21.2436      2.00000
      4     -20.5414      2.00000
      5     -16.1660      2.00000
      6     -16.1442      2.00000
      7     -15.5854      2.00000
      8     -13.1441      2.00000
      9     -12.4825      2.00000
     10     -11.4408      2.00000
     11     -10.8766      2.00000
     12     -10.4007      2.00000
     13     -10.0620      2.00000
     14      -9.6237      2.00000
     15      -8.8158      2.00000
     16      -7.9481      2.00000
     17      -4.9935      2.00000
     18      -4.2440      2.00000
     19      -4.0317      2.00000
     20      -3.3318      2.00000
     21       0.6505      0.00000
     22       0.7727      0.00000
     23       1.6314      0.00000
     24       1.8416      0.00000
     25       2.2027      0.00000
     26       2.6093      0.00000
     27       3.0079      0.00000
     28       3.0180      0.00000

 k-point     5 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3784      2.00000
      2     -21.8271      2.00000
      3     -21.1410      2.00000
      4     -20.4841      2.00000
      5     -16.5025      2.00000
      6     -15.9511      2.00000
      7     -15.5164      2.00000
      8     -12.9589      2.00000
      9     -12.3699      2.00000
     10     -11.0460      2.00000
     11     -10.7703      2.00000
     12     -10.1942      2.00000
     13     -10.0292      2.00000
     14      -9.7992      2.00000
     15      -9.0313      2.00000
     16      -8.1017      2.00000
     17      -4.9051      2.00000
     18      -4.4147      2.00000
     19      -4.2344      2.00000
     20      -3.4512      2.00000
     21       0.7925      0.00000
     22       0.9472      0.00000
     23       1.8328      0.00000
     24       2.0373      0.00000
     25       2.3947      0.00000
     26       2.7867      0.00000
     27       3.1599      0.00000
     28       3.3406      0.00000

 k-point     6 :       0.2778    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1893      2.00000
      2     -22.3124      2.00000
      3     -21.0161      2.00000
      4     -20.4265      2.00000
      5     -16.8157      2.00000
      6     -16.3120      2.00000
      7     -14.8575      2.00000
      8     -12.7505      2.00000
      9     -12.2387      2.00000
     10     -10.7897      2.00000
     11     -10.6586      2.00000
     12     -10.3802      2.00000
     13      -9.8711      2.00000
     14      -9.6596      2.00000
     15      -9.2475      2.00000
     16      -8.2680      2.00000
     17      -4.7910      2.00000
     18      -4.6228      2.00000
     19      -4.4556      2.00000
     20      -3.5920      2.00000
     21       0.9840      0.00000
     22       1.1770      0.00000
     23       2.0920      0.00000
     24       2.2897      0.00000
     25       2.6439      0.00000
     26       3.0048      0.00000
     27       3.3054      0.00000
     28       3.5615      0.00000

 k-point     7 :       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       2.4092      0.00000
     24       2.5974      0.00000
     25       2.9507      0.00000
     26       3.1931      0.00000
     27       3.3184      0.00000
     28       3.4702      0.00000

 k-point     8 :       0.3889    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6888      2.00000
      2     -23.2306      2.00000
      3     -20.7287      2.00000
      4     -20.3679      2.00000
      5     -17.2495      2.00000
      6     -16.9320      2.00000
      7     -13.5598      2.00000
      8     -12.2593      2.00000
      9     -12.0417      2.00000
     10     -11.0811      2.00000
     11     -10.8286      2.00000
     12     -10.6010      2.00000
     13      -9.4378      2.00000
     14      -9.4000      2.00000
     15      -9.1009      2.00000
     16      -8.6507      2.00000
     17      -5.0018      2.00000
     18      -4.8682      2.00000
     19      -4.5087      2.00000
     20      -3.9002      2.00000
     21       1.5145      0.00000
     22       1.8023      0.00000
     23       2.7842      0.00000
     24       2.9319      0.00000
     25       2.9459      0.00000
     26       3.2186      0.00000
     27       3.3146      0.00000
     28       3.6136      0.00000

 k-point     9 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3791      2.00000
      2     -23.6479      2.00000
      3     -20.5892      2.00000
      4     -20.3969      2.00000
      5     -17.3238      2.00000
      6     -17.1531      2.00000
      7     -12.9742      2.00000
      8     -12.1444      2.00000
      9     -11.9790      2.00000
     10     -11.3764      2.00000
     11     -10.9325      2.00000
     12     -10.7214      2.00000
     13      -9.3201      2.00000
     14      -9.1488      2.00000
     15      -8.9835      2.00000
     16      -8.8775      2.00000
     17      -5.0949      2.00000
     18      -5.0166      2.00000
     19      -4.3565      2.00000
     20      -4.0536      2.00000
     21       1.8411      0.00000
     22       2.1934      0.00000
     23       2.5514      0.00000
     24       3.0981      0.00000
     25       3.1098      0.00000
     26       3.2170      0.00000
     27       3.3636      0.00000
     28       3.4325      0.00000

 k-point    10 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0320      2.00000
      2     -24.0311      2.00000
      3     -20.4741      2.00000
      4     -20.4726      2.00000
      5     -17.2908      2.00000
      6     -17.2877      2.00000
      7     -12.4807      2.00000
      8     -12.4779      2.00000
      9     -11.6824      2.00000
     10     -11.6809      2.00000
     11     -10.8676      2.00000
     12     -10.8664      2.00000
     13      -9.1139      2.00000
     14      -9.1123      2.00000
     15      -9.0015      2.00000
     16      -9.0002      2.00000
     17      -5.1002      2.00000
     18      -5.0955      2.00000
     19      -4.2062      2.00000
     20      -4.2034      2.00000
     21       2.1903      0.00000
     22       2.1907      0.00000
     23       2.6306      0.00000
     24       2.6323      0.00000
     25       3.1519      0.00000
     26       3.1522      0.00000
     27       3.7070      0.00000
     28       3.7071      0.00000

 k-point    11 :       0.0000    0.0556    0.0000
  band No.  band energies     occupation 
      1     -25.6995      2.00000
      2     -21.5562      2.00000
      3     -20.4711      2.00000
      4     -20.4119      2.00000
      5     -17.2573      2.00000
      6     -15.6903      2.00000
      7     -14.7019      2.00000
      8     -13.4597      2.00000
      9     -12.6919      2.00000
     10     -12.2987      2.00000
     11     -11.0139      2.00000
     12     -10.9369      2.00000
     13      -9.9089      2.00000
     14      -9.2973      2.00000
     15      -8.5216      2.00000
     16      -7.6862      2.00000
     17      -5.1169      2.00000
     18      -4.0519      2.00000
     19      -3.7350      2.00000
     20      -3.1827      2.00000
     21       0.4962      0.00000
     22       0.5697      0.00000
     23       1.3972      0.00000
     24       1.6158      0.00000
     25       1.9765      0.00000
     26       2.4065      0.00000
     27       2.4900      0.00000
     28       2.6277      0.00000

 k-point    12 :       0.0556    0.0556    0.0000
  band No.  band energies     occupation 
      1     -25.6783      2.00000
      2     -21.5399      2.00000
      3     -20.5461      2.00000
      4     -20.4623      2.00000
      5     -17.1005      2.00000
      6     -15.7805      2.00000
      7     -14.8038      2.00000
      8     -13.4058      2.00000
      9     -12.6733      2.00000
     10     -12.1925      2.00000
     11     -10.9984      2.00000
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     25       2.0034      0.00000
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     28       2.6856      0.00000

 k-point    13 :       0.1111    0.0556    0.0000
  band No.  band energies     occupation 
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     22       0.6644      0.00000
     23       1.5119      0.00000
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     25       2.0842      0.00000
     26       2.5057      0.00000
     27       2.7223      0.00000
     28       2.8337      0.00000

 k-point    14 :       0.1667    0.0556    0.0000
  band No.  band energies     occupation 
      1     -25.5091      2.00000
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     14      -9.6030      2.00000
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     18      -4.2491      2.00000
     19      -4.0403      2.00000
     20      -3.3500      2.00000
     21       0.6658      0.00000
     22       0.7853      0.00000
     23       1.6555      0.00000
     24       1.8655      0.00000
     25       2.2195      0.00000
     26       2.6322      0.00000
     27       2.9750      0.00000
     28       3.0056      0.00000

 k-point    15 :       0.2222    0.0556    0.0000
  band No.  band energies     occupation 
      1     -25.3615      2.00000
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     10     -11.1167      2.00000
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     12     -10.1574      2.00000
     13      -9.9711      2.00000
     14      -9.7639      2.00000
     15      -9.0388      2.00000
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     17      -4.9288      2.00000
     18      -4.4184      2.00000
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     20      -3.4709      2.00000
     21       0.8084      0.00000
     22       0.9586      0.00000
     23       1.8568      0.00000
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     25       2.4104      0.00000
     26       2.8095      0.00000
     27       3.1651      0.00000
     28       3.2409      0.00000

 k-point    16 :       0.2778    0.0556    0.0000
  band No.  band energies     occupation 
      1     -25.1725      2.00000
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     10     -10.8241      2.00000
     11     -10.7803      2.00000
     12     -10.2748      2.00000
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     15      -9.2415      2.00000
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     17      -4.8173      2.00000
     18      -4.6250      2.00000
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     20      -3.6135      2.00000
     21       1.0005      0.00000
     22       1.1869      0.00000
     23       2.1159      0.00000
     24       2.3138      0.00000
     25       2.6583      0.00000
     26       3.0238      0.00000
     27       3.2985      0.00000
     28       3.4927      0.00000

 k-point    17 :       0.3333    0.0556    0.0000
  band No.  band energies     occupation 
      1     -24.9424      2.00000
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     10     -10.8543      2.00000
     11     -10.8336      2.00000
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     13      -9.7471      2.00000
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     20      -3.7678      2.00000
     21       1.2428      0.00000
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     23       2.4329      0.00000
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     25       2.9635      0.00000
     26       3.1466      0.00000
     27       3.3650      0.00000
     28       3.5206      0.00000

 k-point    18 :       0.3889    0.0556    0.0000
  band No.  band energies     occupation 
      1     -24.6722      2.00000
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     26       3.2632      0.00000
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 k-point    19 :       0.4444    0.0556    0.0000
  band No.  band energies     occupation 
      1     -24.3627      2.00000
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     17      -5.0955      2.00000
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     21       1.8582      0.00000
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     26       3.2403      0.00000
     27       3.3814      0.00000
     28       3.4599      0.00000

 k-point    20 :       0.5000    0.0556    0.0000
  band No.  band energies     occupation 
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     13      -9.1038      2.00000
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     17      -5.1018      2.00000
     18      -5.0971      2.00000
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     21       2.2058      0.00000
     22       2.2062      0.00000
     23       2.6328      0.00000
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     25       3.1674      0.00000
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     27       3.7298      0.00000
     28       3.7299      0.00000

 k-point    21 :      -0.4444    0.0556    0.0000
  band No.  band energies     occupation 
      1     -24.3627      2.00000
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     13      -9.3067      2.00000
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     17      -5.0957      2.00000
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     21       1.8582      0.00000
     22       2.1981      0.00000
     23       2.5585      0.00000
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     25       3.1158      0.00000
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     27       3.3811      0.00000
     28       3.4599      0.00000

 k-point    22 :      -0.3889    0.0556    0.0000
  band No.  band energies     occupation 
      1     -24.6722      2.00000
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     21       1.5317      0.00000
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     26       3.2637      0.00000
     27       3.3252      0.00000
     28       3.6055      0.00000

 k-point    23 :      -0.3333    0.0556    0.0000
  band No.  band energies     occupation 
      1     -24.9424      2.00000
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     18      -4.6852      2.00000
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     20      -3.7675      2.00000
     21       1.2427      0.00000
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     26       3.1460      0.00000
     27       3.3650      0.00000
     28       3.5212      0.00000

 k-point    24 :      -0.2778    0.0556    0.0000
  band No.  band energies     occupation 
      1     -25.1725      2.00000
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     10     -10.8240      2.00000
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     20      -3.6132      2.00000
     21       1.0005      0.00000
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     26       3.0235      0.00000
     27       3.2980      0.00000
     28       3.4926      0.00000

 k-point    25 :      -0.2222    0.0556    0.0000
  band No.  band energies     occupation 
      1     -25.3615      2.00000
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     10     -11.1164      2.00000
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     17      -4.9291      2.00000
     18      -4.4186      2.00000
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     20      -3.4707      2.00000
     21       0.8083      0.00000
     22       0.9586      0.00000
     23       1.8567      0.00000
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     25       2.4104      0.00000
     26       2.8094      0.00000
     27       3.1649      0.00000
     28       3.2409      0.00000

 k-point    26 :      -0.1667    0.0556    0.0000
  band No.  band energies     occupation 
      1     -25.5091      2.00000
      2     -21.4120      2.00000
      3     -21.3307      2.00000
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      8     -13.1114      2.00000
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     10     -11.5223      2.00000
     11     -10.8862      2.00000
     12     -10.3139      2.00000
     13     -10.0450      2.00000
     14      -9.6029      2.00000
     15      -8.8390      2.00000
     16      -7.9360      2.00000
     17      -5.0147      2.00000
     18      -4.2492      2.00000
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     20      -3.3498      2.00000
     21       0.6658      0.00000
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     23       1.6555      0.00000
     24       1.8655      0.00000
     25       2.2195      0.00000
     26       2.6322      0.00000
     27       2.9751      0.00000
     28       3.0057      0.00000

 k-point    27 :      -0.1111    0.0556    0.0000
  band No.  band energies     occupation 
      1     -25.6148      2.00000
      2     -21.4914      2.00000
      3     -20.8866      2.00000
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      8     -13.2760      2.00000
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     10     -11.9086      2.00000
     11     -10.9537      2.00000
     12     -10.6320      2.00000
     13      -9.9665      2.00000
     14      -9.4423      2.00000
     15      -8.6722      2.00000
     16      -7.8051      2.00000
     17      -5.0732      2.00000
     18      -4.1339      2.00000
     19      -3.8777      2.00000
     20      -3.2584      2.00000
     21       0.5692      0.00000
     22       0.6644      0.00000
     23       1.5119      0.00000
     24       1.7264      0.00000
     25       2.0842      0.00000
     26       2.5057      0.00000
     27       2.7224      0.00000
     28       2.8340      0.00000

 k-point    28 :      -0.0556    0.0556    0.0000
  band No.  band energies     occupation 
      1     -25.6783      2.00000
      2     -21.5399      2.00000
      3     -20.5461      2.00000
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      8     -13.4057      2.00000
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     10     -12.1921      2.00000
     11     -10.9984      2.00000
     12     -10.8557      2.00000
     13      -9.9227      2.00000
     14      -9.3348      2.00000
     15      -8.5608      2.00000
     16      -7.7172      2.00000
     17      -5.1064      2.00000
     18      -4.0712      2.00000
     19      -3.7718      2.00000
     20      -3.2018      2.00000
     21       0.5141      0.00000
     22       0.5933      0.00000
     23       1.4259      0.00000
     24       1.6434      0.00000
     25       2.0034      0.00000
     26       2.4310      0.00000
     27       2.5503      0.00000
     28       2.6858      0.00000

 k-point    29 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -25.6486      2.00000
      2     -21.8977      2.00000
      3     -20.3718      2.00000
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      5     -17.2352      2.00000
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      8     -13.3978      2.00000
      9     -12.8404      2.00000
     10     -12.4543      2.00000
     11     -10.9801      2.00000
     12     -10.7114      2.00000
     13      -9.8809      2.00000
     14      -9.2481      2.00000
     15      -8.6405      2.00000
     16      -7.6613      2.00000
     17      -5.1610      2.00000
     18      -4.0714      2.00000
     19      -3.7707      2.00000
     20      -3.2291      2.00000
     21       0.5406      0.00000
     22       0.6113      0.00000
     23       1.4698      0.00000
     24       1.6872      0.00000
     25       2.0303      0.00000
     26       2.4752      0.00000
     27       2.5450      0.00000
     28       2.5834      0.00000

 k-point    30 :       0.0556    0.1111    0.0000
  band No.  band energies     occupation 
      1     -25.6274      2.00000
      2     -21.8804      2.00000
      3     -20.5055      2.00000
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      8     -13.3376      2.00000
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     10     -12.3557      2.00000
     11     -10.9707      2.00000
     12     -10.6312      2.00000
     13      -9.8948      2.00000
     14      -9.2839      2.00000
     15      -8.6742      2.00000
     16      -7.6901      2.00000
     17      -5.1522      2.00000
     18      -4.0903      2.00000
     19      -3.8067      2.00000
     20      -3.2492      2.00000
     21       0.5588      0.00000
     22       0.6344      0.00000
     23       1.4984      0.00000
     24       1.7149      0.00000
     25       2.0566      0.00000
     26       2.4991      0.00000
     27       2.5941      0.00000
     28       2.6420      0.00000

 k-point    31 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -25.5640      2.00000
      2     -21.8288      2.00000
      3     -20.8447      2.00000
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      8     -13.1950      2.00000
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     10     -12.0867      2.00000
     11     -10.9465      2.00000
     12     -10.4133      2.00000
     13      -9.9364      2.00000
     14      -9.3868      2.00000
     15      -8.7673      2.00000
     16      -7.7742      2.00000
     17      -5.1242      2.00000
     18      -4.1518      2.00000
     19      -3.9102      2.00000
     20      -3.3084      2.00000
     21       0.6149      0.00000
     22       0.7043      0.00000
     23       1.5843      0.00000
     24       1.7981      0.00000
     25       2.1356      0.00000
     26       2.5738      0.00000
     27       2.7309      0.00000
     28       2.7987      0.00000

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  band No.  band energies     occupation 
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 k-point    33 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    34 :       0.2778    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    35 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    36 :       0.3889    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    37 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    38 :       0.5000    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    39 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    40 :      -0.3889    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    41 :      -0.3333    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    42 :      -0.2778    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    43 :      -0.2222    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    44 :      -0.1667    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    45 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    46 :      -0.0556    0.1111    0.0000
  band No.  band energies     occupation 
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 k-point    47 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
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 k-point    48 :       0.0556    0.1667    0.0000
  band No.  band energies     occupation 
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 k-point    49 :       0.1111    0.1667    0.0000
  band No.  band energies     occupation 
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 k-point    50 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
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 k-point    51 :       0.2222    0.1667    0.0000
  band No.  band energies     occupation 
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     25       2.5232      0.00000
     26       2.9862      0.00000
     27       3.0991      0.00000
     28       3.1968      0.00000

 k-point    52 :       0.2778    0.1667    0.0000
  band No.  band energies     occupation 
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     23       2.3056      0.00000
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     25       2.7575      0.00000
     26       3.1140      0.00000
     27       3.3213      0.00000
     28       3.3324      0.00000

 k-point    53 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -24.8092      2.00000
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     18      -4.8480      2.00000
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     21       1.3828      0.00000
     22       1.5379      0.00000
     23       2.6210      0.00000
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     25       3.0218      0.00000
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     27       3.5668      0.00000
     28       3.6066      0.00000

 k-point    54 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -24.5398      2.00000
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     17      -5.0149      2.00000
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     20      -4.1112      2.00000
     21       1.6733      0.00000
     22       1.8620      0.00000
     23       2.8300      0.00000
     24       2.9937      0.00000
     25       3.1858      0.00000
     26       3.3834      0.00000
     27       3.4885      0.00000
     28       3.5486      0.00000

 k-point    55 :       0.4444    0.1667    0.0000
  band No.  band energies     occupation 
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     21       1.9983      0.00000
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     23       2.6348      0.00000
     24       3.0956      0.00000
     25       3.2377      0.00000
     26       3.4231      0.00000
     27       3.5358      0.00000
     28       3.6634      0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
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     21       2.3364      0.00000
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     23       2.6500      0.00000
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     25       3.2896      0.00000
     26       3.2904      0.00000
     27       3.9029      0.00000
     28       3.9030      0.00000

 k-point    57 :      -0.4444    0.1667    0.0000
  band No.  band energies     occupation 
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     27       3.5353      0.00000
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 k-point    58 :      -0.3889    0.1667    0.0000
  band No.  band energies     occupation 
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     25       3.1858      0.00000
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     27       3.4890      0.00000
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 k-point    59 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation 
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 k-point    60 :      -0.2778    0.1667    0.0000
  band No.  band energies     occupation 
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     26       3.1132      0.00000
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 k-point    61 :      -0.2222    0.1667    0.0000
  band No.  band energies     occupation 
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 k-point    62 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
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 k-point    63 :      -0.1111    0.1667    0.0000
  band No.  band energies     occupation 
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 k-point    64 :      -0.0556    0.1667    0.0000
  band No.  band energies     occupation 
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     27       2.6592      0.00000
     28       2.6645      0.00000

 k-point    65 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -25.4460      2.00000
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     11     -10.9531      2.00000
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     25       2.2330      0.00000
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     27       2.7408      0.00000
     28       2.7541      0.00000

 k-point    66 :       0.0556    0.2222    0.0000
  band No.  band energies     occupation 
      1     -25.4249      2.00000
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     11     -10.9680      2.00000
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     14      -9.0835      2.00000
     15      -9.0338      2.00000
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     17      -5.2744      2.00000
     18      -4.1662      2.00000
     19      -3.9733      2.00000
     20      -3.4327      2.00000
     21       0.7503      0.00000
     22       0.8060      0.00000
     23       1.7883      0.00000
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     25       2.2569      0.00000
     26       2.7009      0.00000
     27       2.7668      0.00000
     28       2.7833      0.00000

 k-point    67 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -25.3618      2.00000
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     10     -12.2742      2.00000
     11     -11.0206      2.00000
     12      -9.8994      2.00000
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     14      -9.1593      2.00000
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     16      -7.7108      2.00000
     17      -5.2665      2.00000
     18      -4.2224      2.00000
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     20      -3.4999      2.00000
     21       0.8097      0.00000
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     24       2.0862      0.00000
     25       2.3284      0.00000
     26       2.8244      0.00000
     27       2.8419      0.00000
     28       2.8853      0.00000

 k-point    68 :       0.1667    0.2222    0.0000
  band No.  band energies     occupation 
      1     -25.2567      2.00000
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      3     -21.1170      2.00000
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      8     -13.0162      2.00000
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     10     -12.0060      2.00000
     11     -11.1286      2.00000
     12      -9.8885      2.00000
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     14      -9.2544      2.00000
     15      -9.1025      2.00000
     16      -7.8305      2.00000
     17      -5.2441      2.00000
     18      -4.3255      2.00000
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     20      -3.6066      2.00000
     21       0.9126      0.00000
     22       0.9814      0.00000
     23       2.0156      0.00000
     24       2.2264      0.00000
     25       2.4474      0.00000
     26       2.9609      0.00000
     27       2.9647      0.00000
     28       3.0642      0.00000

 k-point    69 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -25.1099      2.00000
      2     -22.3656      2.00000
      3     -21.5915      2.00000
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     10     -11.6377      2.00000
     11     -11.3014      2.00000
     12      -9.8732      2.00000
     13      -9.6155      2.00000
     14      -9.2194      2.00000
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     16      -7.9997      2.00000
     17      -5.1996      2.00000
     18      -4.4793      2.00000
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     20      -3.7451      2.00000
     21       1.0627      0.00000
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     23       2.2143      0.00000
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     25       2.6156      0.00000
     26       3.1052      0.00000
     27       3.1263      0.00000
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 k-point    70 :       0.2778    0.2222    0.0000
  band No.  band energies     occupation 
      1     -24.9219      2.00000
      2     -22.2013      2.00000
      3     -22.0703      2.00000
      4     -20.1401      2.00000
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     10     -11.5167      2.00000
     11     -11.2212      2.00000
     12      -9.8290      2.00000
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     14      -9.2091      2.00000
     15      -9.0345      2.00000
     16      -8.2047      2.00000
     17      -5.1290      2.00000
     18      -4.6700      2.00000
     19      -4.6030      2.00000
     20      -3.9054      2.00000
     21       1.2620      0.00000
     22       1.3449      0.00000
     23       2.4701      0.00000
     24       2.6749      0.00000
     25       2.8376      0.00000
     26       3.0935      0.00000
     27       3.3475      0.00000
     28       3.4443      0.00000

 k-point    71 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -24.6933      2.00000
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     27       3.6014      0.00000
     28       3.7317      0.00000

 k-point    72 :       0.3889    0.2222    0.0000
  band No.  band energies     occupation 
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     25       3.3555      0.00000
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 k-point    73 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
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     24       3.1010      0.00000
     25       3.3325      0.00000
     26       3.5753      0.00000
     27       3.6731      0.00000
     28       3.8310      0.00000

 k-point    74 :       0.5000    0.2222    0.0000
  band No.  band energies     occupation 
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     23       2.6787      0.00000
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     25       3.3920      0.00000
     26       3.3928      0.00000
     27       4.0285      0.00000
     28       4.0290      0.00000

 k-point    75 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
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      2     -23.3919      2.00000
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     24       3.1013      0.00000
     25       3.3330      0.00000
     26       3.5751      0.00000
     27       3.6728      0.00000
     28       3.8324      0.00000

 k-point    76 :      -0.3889    0.2222    0.0000
  band No.  band energies     occupation 
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     27       3.5472      0.00000
     28       3.6215      0.00000

 k-point    77 :      -0.3333    0.2222    0.0000
  band No.  band energies     occupation 
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 k-point    78 :      -0.2778    0.2222    0.0000
  band No.  band energies     occupation 
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 k-point    79 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
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 k-point    80 :      -0.1667    0.2222    0.0000
  band No.  band energies     occupation 
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 k-point    81 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
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 k-point    82 :      -0.0556    0.2222    0.0000
  band No.  band energies     occupation 
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 k-point    83 :       0.0000    0.2778    0.0000
  band No.  band energies     occupation 
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     27       2.8860      0.00000
     28       3.0198      0.00000

 k-point    84 :       0.0556    0.2778    0.0000
  band No.  band energies     occupation 
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     21       0.9036      0.00000
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     25       2.4081      0.00000
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     27       2.9102      0.00000
     28       2.9960      0.00000

 k-point    85 :       0.1111    0.2778    0.0000
  band No.  band energies     occupation 
      1     -25.2112      2.00000
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     10     -12.1044      2.00000
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     12      -9.8654      2.00000
     13      -9.6884      2.00000
     14      -9.2403      2.00000
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     17      -5.3168      2.00000
     18      -4.2739      2.00000
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     20      -3.6322      2.00000
     21       0.9652      0.00000
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     25       2.4761      0.00000
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     27       2.9736      0.00000
     28       3.0869      0.00000

 k-point    86 :       0.1667    0.2778    0.0000
  band No.  band energies     occupation 
      1     -25.1065      2.00000
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     10     -11.9170      2.00000
     11     -11.3148      2.00000
     12      -9.8473      2.00000
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     14      -9.2344      2.00000
     15      -9.0234      2.00000
     16      -7.8060      2.00000
     17      -5.3154      2.00000
     18      -4.3670      2.00000
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     20      -3.7443      2.00000
     21       1.0712      0.00000
     22       1.1187      0.00000
     23       2.2310      0.00000
     24       2.4440      0.00000
     25       2.5874      0.00000
     26       3.0441      0.00000
     27       3.0510      0.00000
     28       3.1786      0.00000

 k-point    87 :       0.2222    0.2778    0.0000
  band No.  band energies     occupation 
      1     -24.9602      2.00000
      2     -22.7358      2.00000
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     10     -11.6586      2.00000
     11     -11.5516      2.00000
     12      -9.8011      2.00000
     13      -9.4994      2.00000
     14      -9.2298      2.00000
     15      -8.9770      2.00000
     16      -7.9692      2.00000
     17      -5.2959      2.00000
     18      -4.5342      2.00000
     19      -4.5045      2.00000
     20      -3.8886      2.00000
     21       1.2248      0.00000
     22       1.2677      0.00000
     23       2.4270      0.00000
     24       2.6409      0.00000
     25       2.7424      0.00000
     26       3.1112      0.00000
     27       3.1457      0.00000
     28       3.3526      0.00000

 k-point    88 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -24.7729      2.00000
      2     -22.5659      2.00000
      3     -21.9368      2.00000
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      8     -12.6343      2.00000
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     10     -11.8053      2.00000
     11     -11.3152      2.00000
     12      -9.7378      2.00000
     13      -9.6079      2.00000
     14      -9.2360      2.00000
     15      -8.8580      2.00000
     16      -8.1807      2.00000
     17      -5.2518      2.00000
     18      -4.7316      2.00000
     19      -4.6820      2.00000
     20      -4.0548      2.00000
     21       1.4270      0.00000
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     23       2.6779      0.00000
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     25       2.9496      0.00000
     26       3.0388      0.00000
     27       3.3221      0.00000
     28       3.5840      0.00000

 k-point    89 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -24.5452      2.00000
      2     -22.3990      2.00000
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     10     -11.7746      2.00000
     11     -10.9485      2.00000
     12      -9.7338      2.00000
     13      -9.7037      2.00000
     14      -9.2489      2.00000
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     17      -5.1801      2.00000
     18      -4.9221      2.00000
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     20      -4.2340      2.00000
     21       1.6760      0.00000
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     23       2.8989      0.00000
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     25       3.2160      0.00000
     26       3.2178      0.00000
     27       3.5461      0.00000
     28       3.8555      0.00000

 k-point    90 :       0.3889    0.2778    0.0000
  band No.  band energies     occupation 
      1     -24.2777      2.00000
      2     -22.8387      2.00000
      3     -22.1229      2.00000
      4     -20.9160      2.00000
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      8     -12.7109      2.00000
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     10     -11.5017      2.00000
     11     -10.7310      2.00000
     12      -9.8069      2.00000
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     14      -9.2156      2.00000
     15      -8.8018      2.00000
     16      -8.6339      2.00000
     17      -5.0831      2.00000
     18      -5.0784      2.00000
     19      -5.0510      2.00000
     20      -4.4201      2.00000
     21       1.9663      0.00000
     22       2.0141      0.00000
     23       2.8475      0.00000
     24       3.3297      0.00000
     25       3.4599      0.00000
     26       3.5730      0.00000
     27       3.6364      0.00000
     28       3.7645      0.00000

 k-point    91 :       0.4444    0.2778    0.0000
  band No.  band energies     occupation 
      1     -23.9716      2.00000
      2     -23.2498      2.00000
      3     -21.8547      2.00000
      4     -21.2445      2.00000
      5     -16.4390      2.00000
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      8     -13.0569      2.00000
      9     -11.2389      2.00000
     10     -11.0180      2.00000
     11     -10.7865      2.00000
     12     -10.1016      2.00000
     13      -9.4913      2.00000
     14      -9.1108      2.00000
     15      -8.9411      2.00000
     16      -8.8158      2.00000
     17      -5.1905      2.00000
     18      -5.1732      2.00000
     19      -4.9459      2.00000
     20      -4.6071      2.00000
     21       2.2881      0.00000
     22       2.3628      0.00000
     23       2.8279      0.00000
     24       3.1439      0.00000
     25       3.4486      0.00000
     26       3.7550      0.00000
     27       3.8372      0.00000
     28       3.9598      0.00000

 k-point    92 :       0.5000    0.2778    0.0000
  band No.  band energies     occupation 
      1     -23.6287      2.00000
      2     -23.6279      2.00000
      3     -21.5601      2.00000
      4     -21.5599      2.00000
      5     -16.1614      2.00000
      6     -16.1603      2.00000
      7     -13.4323      2.00000
      8     -13.4309      2.00000
      9     -10.9905      2.00000
     10     -10.9892      2.00000
     11     -10.5289      2.00000
     12     -10.5277      2.00000
     13      -9.1884      2.00000
     14      -9.1869      2.00000
     15      -8.9724      2.00000
     16      -8.9712      2.00000
     17      -5.2244      2.00000
     18      -5.2208      2.00000
     19      -4.7868      2.00000
     20      -4.7851      2.00000
     21       2.6155      0.00000
     22       2.6168      0.00000
     23       2.7473      0.00000
     24       2.7482      0.00000
     25       3.5140      0.00000
     26       3.5146      0.00000
     27       4.1434      0.00000
     28       4.1441      0.00000

 k-point    93 :      -0.4444    0.2778    0.0000
  band No.  band energies     occupation 
      1     -23.9716      2.00000
      2     -23.2498      2.00000
      3     -21.8546      2.00000
      4     -21.2446      2.00000
      5     -16.4386      2.00000
      6     -15.8440      2.00000
      7     -13.8228      2.00000
      8     -13.0573      2.00000
      9     -11.2388      2.00000
     10     -11.0181      2.00000
     11     -10.7867      2.00000
     12     -10.1010      2.00000
     13      -9.4898      2.00000
     14      -9.1105      2.00000
     15      -8.9423      2.00000
     16      -8.8165      2.00000
     17      -5.1874      2.00000
     18      -5.1761      2.00000
     19      -4.9472      2.00000
     20      -4.6059      2.00000
     21       2.2879      0.00000
     22       2.3627      0.00000
     23       2.8277      0.00000
     24       3.1442      0.00000
     25       3.4488      0.00000
     26       3.7548      0.00000
     27       3.8370      0.00000
     28       3.9595      0.00000

 k-point    94 :      -0.3889    0.2778    0.0000
  band No.  band energies     occupation 
      1     -24.2777      2.00000
      2     -22.8387      2.00000
      3     -22.1229      2.00000
      4     -20.9161      2.00000
      5     -16.6707      2.00000
      6     -15.4943      2.00000
      7     -14.2338      2.00000
      8     -12.7115      2.00000
      9     -11.5059      2.00000
     10     -11.5018      2.00000
     11     -10.7308      2.00000
     12      -9.8058      2.00000
     13      -9.7234      2.00000
     14      -9.2157      2.00000
     15      -8.8028      2.00000
     16      -8.6346      2.00000
     17      -5.0806      2.00000
     18      -5.0796      2.00000
     19      -5.0534      2.00000
     20      -4.4190      2.00000
     21       1.9660      0.00000
     22       2.0140      0.00000
     23       2.8473      0.00000
     24       3.3295      0.00000
     25       3.4600      0.00000
     26       3.5730      0.00000
     27       3.6367      0.00000
     28       3.7644      0.00000

 k-point    95 :      -0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -24.5452      2.00000
      2     -22.3990      2.00000
      3     -22.3609      2.00000
      4     -20.5856      2.00000
      5     -16.8494      2.00000
      6     -15.1190      2.00000
      7     -14.6722      2.00000
      8     -12.4808      2.00000
      9     -11.8662      2.00000
     10     -11.7749      2.00000
     11     -10.9474      2.00000
     12      -9.7332      2.00000
     13      -9.7020      2.00000
     14      -9.2498      2.00000
     15      -8.7811      2.00000
     16      -8.4157      2.00000
     17      -5.1814      2.00000
     18      -4.9200      2.00000
     19      -4.8777      2.00000
     20      -4.2330      2.00000
     21       1.6757      0.00000
     22       1.7128      0.00000
     23       2.8986      0.00000
     24       2.9832      0.00000
     25       3.2159      0.00000
     26       3.2178      0.00000
     27       3.5461      0.00000
     28       3.8545      0.00000

 k-point    96 :      -0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -24.7729      2.00000
      2     -22.5659      2.00000
      3     -21.9368      2.00000
      4     -20.2685      2.00000
      5     -16.9660      2.00000
      6     -15.1435      2.00000
      7     -14.7265      2.00000
      8     -12.6348      2.00000
      9     -12.0748      2.00000
     10     -11.8053      2.00000
     11     -11.3135      2.00000
     12      -9.7359      2.00000
     13      -9.6078      2.00000
     14      -9.2371      2.00000
     15      -8.8585      2.00000
     16      -8.1812      2.00000
     17      -5.2531      2.00000
     18      -4.7300      2.00000
     19      -4.6833      2.00000
     20      -4.0539      2.00000
     21       1.4267      0.00000
     22       1.4642      0.00000
     23       2.6779      0.00000
     24       2.8861      0.00000
     25       2.9495      0.00000
     26       3.0386      0.00000
     27       3.3221      0.00000
     28       3.5828      0.00000

 k-point    97 :      -0.2222    0.2778    0.0000
  band No.  band energies     occupation 
      1     -24.9602      2.00000
      2     -22.7358      2.00000
      3     -21.4620      2.00000
      4     -19.9837      2.00000
      5     -17.0128      2.00000
      6     -15.6430      2.00000
      7     -14.3285      2.00000
      8     -12.9380      2.00000
      9     -12.4292      2.00000
     10     -11.6564      2.00000
     11     -11.5520      2.00000
     12      -9.7992      2.00000
     13      -9.5000      2.00000
     14      -9.2310      2.00000
     15      -8.9769      2.00000
     16      -7.9696      2.00000
     17      -5.2971      2.00000
     18      -4.5328      2.00000
     19      -4.5056      2.00000
     20      -3.8878      2.00000
     21       1.2245      0.00000
     22       1.2676      0.00000
     23       2.4270      0.00000
     24       2.6408      0.00000
     25       2.7424      0.00000
     26       3.1109      0.00000
     27       3.1460      0.00000
     28       3.3512      0.00000

 k-point    98 :      -0.1667    0.2778    0.0000
  band No.  band energies     occupation 
      1     -25.1065      2.00000
      2     -22.8693      2.00000
      3     -20.9922      2.00000
      4     -19.7513      2.00000
      5     -16.9892      2.00000
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      7     -13.9421      2.00000
      8     -13.1926      2.00000
      9     -12.8279      2.00000
     10     -11.9147      2.00000
     11     -11.3153      2.00000
     12      -9.8455      2.00000
     13      -9.5316      2.00000
     14      -9.2355      2.00000
     15      -9.0227      2.00000
     16      -7.8062      2.00000
     17      -5.3164      2.00000
     18      -4.3672      2.00000
     19      -4.3500      2.00000
     20      -3.7437      2.00000
     21       1.0710      0.00000
     22       1.1187      0.00000
     23       2.2310      0.00000
     24       2.4439      0.00000
     25       2.5873      0.00000
     26       3.0447      0.00000
     27       3.0509      0.00000
     28       3.1773      0.00000

 k-point    99 :      -0.1111    0.2778    0.0000
  band No.  band energies     occupation 
      1     -25.2112      2.00000
      2     -22.9653      2.00000
      3     -20.5608      2.00000
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      5     -16.9124      2.00000
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      7     -13.5945      2.00000
      8     -13.3734      2.00000
      9     -13.2035      2.00000
     10     -12.1024      2.00000
     11     -11.1394      2.00000
     12      -9.8639      2.00000
     13      -9.6894      2.00000
     14      -9.2412      2.00000
     15      -8.9788      2.00000
     16      -7.6990      2.00000
     17      -5.3175      2.00000
     18      -4.2742      2.00000
     19      -4.2017      2.00000
     20      -3.6318      2.00000
     21       0.9650      0.00000
     22       1.0134      0.00000
     23       2.0905      0.00000
     24       2.3032      0.00000
     25       2.4760      0.00000
     26       2.9027      0.00000
     27       2.9740      0.00000
     28       3.0846      0.00000

 k-point   100 :      -0.0556    0.2778    0.0000
  band No.  band energies     occupation 
      1     -25.2742      2.00000
      2     -23.0231      2.00000
      3     -20.2317      2.00000
      4     -19.4880      2.00000
      5     -16.9734      2.00000
      6     -16.8263      2.00000
      7     -13.4829      2.00000
      8     -13.4800      2.00000
      9     -13.3246      2.00000
     10     -12.2352      2.00000
     11     -11.0364      2.00000
     12      -9.8631      2.00000
     13      -9.8392      2.00000
     14      -9.2432      2.00000
     15      -8.9311      2.00000
     16      -7.6425      2.00000
     17      -5.3111      2.00000
     18      -4.2224      2.00000
     19      -4.1049      2.00000
     20      -3.5608      2.00000
     21       0.9035      0.00000
     22       0.9501      0.00000
     23       2.0059      0.00000
     24       2.2189      0.00000
     25       2.4080      0.00000
     26       2.7760      0.00000
     27       2.9102      0.00000
     28       3.0654      0.00000

 k-point   101 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.1122      2.00000
      2     -23.4080      2.00000
      3     -19.9708      2.00000
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      5     -17.0710      2.00000
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      8     -13.7235      2.00000
      9     -12.8450      2.00000
     10     -11.9866      2.00000
     11     -11.1158      2.00000
     12      -9.9534      2.00000
     13      -9.7006      2.00000
     14      -9.4268      2.00000
     15      -8.7336      2.00000
     16      -7.6636      2.00000
     17      -5.2952      2.00000
     18      -4.3159      2.00000
     19      -4.1750      2.00000
     20      -3.6785      2.00000
     21       1.0766      0.00000
     22       1.1252      0.00000
     23       2.2430      0.00000
     24       2.4543      0.00000
     25       2.5644      0.00000
     26       2.7824      0.00000
     27       3.0184      0.00000
     28       3.1887      0.00000

 k-point   102 :       0.0556    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.0913      2.00000
      2     -23.3882      2.00000
      3     -20.0971      2.00000
      4     -19.4103      2.00000
      5     -16.9451      2.00000
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      8     -13.6515      2.00000
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     10     -11.9347      2.00000
     11     -11.1683      2.00000
     12      -9.9441      2.00000
     13      -9.6538      2.00000
     14      -9.4184      2.00000
     15      -8.7409      2.00000
     16      -7.6750      2.00000
     17      -5.3039      2.00000
     18      -4.3371      2.00000
     19      -4.2032      2.00000
     20      -3.7041      2.00000
     21       1.0975      0.00000
     22       1.1460      0.00000
     23       2.2709      0.00000
     24       2.4827      0.00000
     25       2.5867      0.00000
     26       2.8211      0.00000
     27       3.0322      0.00000
     28       3.1910      0.00000

 k-point   103 :       0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.0286      2.00000
      2     -23.3292      2.00000
      3     -20.4195      2.00000
      4     -19.5641      2.00000
      5     -16.9597      2.00000
      6     -16.6155      2.00000
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      8     -13.3729      2.00000
      9     -13.2152      2.00000
     10     -11.8145      2.00000
     11     -11.3196      2.00000
     12      -9.9136      2.00000
     13      -9.5406      2.00000
     14      -9.3948      2.00000
     15      -8.7578      2.00000
     16      -7.7170      2.00000
     17      -5.3256      2.00000
     18      -4.4050      2.00000
     19      -4.2804      2.00000
     20      -3.7782      2.00000
     21       1.1613      0.00000
     22       1.2079      0.00000
     23       2.3543      0.00000
     24       2.5678      0.00000
     25       2.6524      0.00000
     26       2.9208      0.00000
     27       3.0495      0.00000
     28       3.2215      0.00000

 k-point   104 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.9243      2.00000
      2     -23.2311      2.00000
      3     -20.8437      2.00000
      4     -19.8059      2.00000
      5     -16.9456      2.00000
      6     -16.1925      2.00000
      7     -13.5643      2.00000
      8     -13.3309      2.00000
      9     -12.9674      2.00000
     10     -11.6601      2.00000
     11     -11.5516      2.00000
     12      -9.8607      2.00000
     13      -9.4300      2.00000
     14      -9.3591      2.00000
     15      -8.7653      2.00000
     16      -7.8062      2.00000
     17      -5.3484      2.00000
     18      -4.5262      2.00000
     19      -4.3915      2.00000
     20      -3.8941      2.00000
     21       1.2705      0.00000
     22       1.3099      0.00000
     23       2.4919      0.00000
     24       2.7094      0.00000
     25       2.7559      0.00000
     26       3.0249      0.00000
     27       3.0526      0.00000
     28       3.3259      0.00000

 k-point   105 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.7787      2.00000
      2     -23.0945      2.00000
      3     -21.3070      2.00000
      4     -20.1131      2.00000
      5     -16.8819      2.00000
      6     -15.7442      2.00000
      7     -13.9503      2.00000
      8     -13.0254      2.00000
      9     -12.4985      2.00000
     10     -11.8345      2.00000
     11     -11.4718      2.00000
     12      -9.7900      2.00000
     13      -9.3994      2.00000
     14      -9.3170      2.00000
     15      -8.7370      2.00000
     16      -7.9554      2.00000
     17      -5.3592      2.00000
     18      -4.6910      2.00000
     19      -4.5331      2.00000
     20      -4.0422      2.00000
     21       1.4272      0.00000
     22       1.4524      0.00000
     23       2.6797      0.00000
     24       2.8875      0.00000
     25       2.9048      0.00000
     26       3.0413      0.00000
     27       3.1157      0.00000
     28       3.4967      0.00000

 k-point   106 :       0.2778    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.5923      2.00000
      2     -22.9203      2.00000
      3     -21.7763      2.00000
      4     -20.4601      2.00000
      5     -16.7634      2.00000
      6     -15.3075      2.00000
      7     -14.3493      2.00000
      8     -12.6883      2.00000
      9     -12.0971      2.00000
     10     -12.0241      2.00000
     11     -11.2365      2.00000
     12      -9.7169      2.00000
     13      -9.4670      2.00000
     14      -9.2749      2.00000
     15      -8.6910      2.00000
     16      -8.1642      2.00000
     17      -5.3485      2.00000
     18      -4.8742      2.00000
     19      -4.7066      2.00000
     20      -4.2124      2.00000
     21       1.6317      0.00000
     22       1.6393      0.00000
     23       2.9081      0.00000
     24       2.9425      0.00000
     25       3.0667      0.00000
     26       3.1698      0.00000
     27       3.2839      0.00000
     28       3.7140      0.00000

 k-point   107 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.3656      2.00000
      2     -22.7095      2.00000
      3     -22.2340      2.00000
      4     -20.8246      2.00000
      5     -16.5928      2.00000
      6     -14.8945      2.00000
      7     -14.7451      2.00000
      8     -12.6928      2.00000
      9     -11.9655      2.00000
     10     -11.6039      2.00000
     11     -10.9496      2.00000
     12      -9.6800      2.00000
     13      -9.5797      2.00000
     14      -9.2331      2.00000
     15      -8.6883      2.00000
     16      -8.4118      2.00000
     17      -5.3091      2.00000
     18      -5.0493      2.00000
     19      -4.8991      2.00000
     20      -4.3969      2.00000
     21       1.8768      0.00000
     22       1.8812      0.00000
     23       2.8655      0.00000
     24       3.1705      0.00000
     25       3.3304      0.00000
     26       3.4799      0.00000
     27       3.5269      0.00000
     28       3.9051      0.00000

 k-point   108 :       0.3889    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.0996      2.00000
      2     -22.6700      2.00000
      3     -22.4638      2.00000
      4     -21.1897      2.00000
      5     -16.3751      2.00000
      6     -15.1266      2.00000
      7     -14.5022      2.00000
      8     -13.0131      2.00000
      9     -11.4822      2.00000
     10     -11.2639      2.00000
     11     -10.6844      2.00000
     12      -9.7584      2.00000
     13      -9.6399      2.00000
     14      -9.1738      2.00000
     15      -8.7747      2.00000
     16      -8.6520      2.00000
     17      -5.2339      2.00000
     18      -5.1914      2.00000
     19      -5.0813      2.00000
     20      -4.5897      2.00000
     21       2.1674      0.00000
     22       2.1695      0.00000
     23       2.8840      0.00000
     24       3.4134      0.00000
     25       3.6271      0.00000
     26       3.7766      0.00000
     27       3.8356      0.00000
     28       3.9069      0.00000

 k-point   109 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.7952      2.00000
      2     -23.0780      2.00000
      3     -22.1854      2.00000
      4     -21.5433      2.00000
      5     -16.1151      2.00000
      6     -15.4859      2.00000
      7     -14.1226      2.00000
      8     -13.3766      2.00000
      9     -10.9837      2.00000
     10     -10.9486      2.00000
     11     -10.6155      2.00000
     12     -10.0205      2.00000
     13      -9.5124      2.00000
     14      -9.0838      2.00000
     15      -8.9642      2.00000
     16      -8.8372      2.00000
     17      -5.2773      2.00000
     18      -5.2193      2.00000
     19      -5.1178      2.00000
     20      -4.7832      2.00000
     21       2.4886      0.00000
     22       2.5058      0.00000
     23       2.9635      0.00000
     24       3.2430      0.00000
     25       3.5821      0.00000
     26       3.9210      0.00000
     27       3.9975      0.00000
     28       4.1112      0.00000

 k-point   110 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.4544      2.00000
      2     -23.4536      2.00000
      3     -21.8772      2.00000
      4     -21.8771      2.00000
      5     -15.8175      2.00000
      6     -15.8167      2.00000
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     25       3.6409      0.00000
     26       3.6414      0.00000
     27       4.2077      0.00000
     28       4.2088      0.00000

 k-point   111 :      -0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.7952      2.00000
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     17      -5.2754      2.00000
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     21       2.4885      0.00000
     22       2.5057      0.00000
     23       2.9632      0.00000
     24       3.2433      0.00000
     25       3.5821      0.00000
     26       3.9210      0.00000
     27       3.9976      0.00000
     28       4.1110      0.00000

 k-point   112 :      -0.3889    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.0996      2.00000
      2     -22.6700      2.00000
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     12      -9.7577      2.00000
     13      -9.6391      2.00000
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     15      -8.7756      2.00000
     16      -8.6528      2.00000
     17      -5.2354      2.00000
     18      -5.1896      2.00000
     19      -5.0829      2.00000
     20      -4.5885      2.00000
     21       2.1673      0.00000
     22       2.1692      0.00000
     23       2.8838      0.00000
     24       3.4133      0.00000
     25       3.6272      0.00000
     26       3.7765      0.00000
     27       3.8356      0.00000
     28       3.9066      0.00000

 k-point   113 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.3656      2.00000
      2     -22.7095      2.00000
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     11     -10.9478      2.00000
     12      -9.6788      2.00000
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     15      -8.6890      2.00000
     16      -8.4124      2.00000
     17      -5.3106      2.00000
     18      -5.0477      2.00000
     19      -4.9004      2.00000
     20      -4.3958      2.00000
     21       1.8767      0.00000
     22       1.8809      0.00000
     23       2.8653      0.00000
     24       3.1706      0.00000
     25       3.3304      0.00000
     26       3.4799      0.00000
     27       3.5258      0.00000
     28       3.9052      0.00000

 k-point   114 :      -0.2778    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.5923      2.00000
      2     -22.9203      2.00000
      3     -21.7763      2.00000
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     10     -12.0250      2.00000
     11     -11.2344      2.00000
     12      -9.7154      2.00000
     13      -9.4672      2.00000
     14      -9.2759      2.00000
     15      -8.6913      2.00000
     16      -8.1646      2.00000
     17      -5.3499      2.00000
     18      -4.8728      2.00000
     19      -4.7077      2.00000
     20      -4.2115      2.00000
     21       1.6314      0.00000
     22       1.6393      0.00000
     23       2.9082      0.00000
     24       2.9422      0.00000
     25       3.0669      0.00000
     26       3.1698      0.00000
     27       3.2828      0.00000
     28       3.7133      0.00000

 k-point   115 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.7787      2.00000
      2     -23.0945      2.00000
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     10     -11.8346      2.00000
     11     -11.4697      2.00000
     12      -9.7884      2.00000
     13      -9.4002      2.00000
     14      -9.3182      2.00000
     15      -8.7368      2.00000
     16      -7.9557      2.00000
     17      -5.3605      2.00000
     18      -4.6898      2.00000
     19      -4.5339      2.00000
     20      -4.0414      2.00000
     21       1.4269      0.00000
     22       1.4524      0.00000
     23       2.6797      0.00000
     24       2.8878      0.00000
     25       2.9047      0.00000
     26       3.0411      0.00000
     27       3.1149      0.00000
     28       3.4959      0.00000

 k-point   116 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.9243      2.00000
      2     -23.2311      2.00000
      3     -20.8437      2.00000
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     10     -11.6581      2.00000
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     14      -9.3603      2.00000
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     17      -5.3495      2.00000
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     20      -3.8934      2.00000
     21       1.2703      0.00000
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     25       2.7559      0.00000
     26       3.0248      0.00000
     27       3.0526      0.00000
     28       3.3250      0.00000

 k-point   117 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.0286      2.00000
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     20      -3.7777      2.00000
     21       1.1612      0.00000
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     25       2.6523      0.00000
     26       2.9209      0.00000
     27       3.0499      0.00000
     28       3.2208      0.00000

 k-point   118 :      -0.0556    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.0913      2.00000
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     10     -11.9334      2.00000
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     14      -9.4190      2.00000
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     20      -3.7039      2.00000
     21       1.0974      0.00000
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     25       2.5867      0.00000
     26       2.8212      0.00000
     27       3.0324      0.00000
     28       3.1908      0.00000

 k-point   119 :       0.0000    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.8979      2.00000
      2     -23.7550      2.00000
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     10     -11.6349      2.00000
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     20      -3.8251      2.00000
     21       1.3078      0.00000
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     24       2.6571      0.00000
     25       2.6924      0.00000
     26       2.8053      0.00000
     27       3.0788      0.00000
     28       3.3724      0.00000

 k-point   120 :       0.0556    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.8771      2.00000
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     10     -11.5834      2.00000
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     18      -4.5315      2.00000
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     20      -3.8512      2.00000
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     24       2.6806      0.00000
     25       2.7221      0.00000
     26       2.8321      0.00000
     27       3.0911      0.00000
     28       3.3800      0.00000

 k-point   121 :       0.1111    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.8148      2.00000
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     10     -11.5558      2.00000
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     15      -8.5150      2.00000
     16      -7.7797      2.00000
     17      -5.2785      2.00000
     18      -4.6041      2.00000
     19      -4.2891      2.00000
     20      -3.9267      2.00000
     21       1.3953      0.00000
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     23       2.6114      0.00000
     24       2.7510      0.00000
     25       2.8025      0.00000
     26       2.9085      0.00000
     27       3.1095      0.00000
     28       3.3734      0.00000

 k-point   122 :       0.1667    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.7111      2.00000
      2     -23.5752      2.00000
      3     -20.6747      2.00000
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     10     -11.8292      2.00000
     11     -11.3257      2.00000
     12     -10.0005      2.00000
     13      -9.4121      2.00000
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     15      -8.5097      2.00000
     16      -7.8462      2.00000
     17      -5.3266      2.00000
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     20      -4.0440      2.00000
     21       1.5073      0.00000
     22       1.5572      0.00000
     23       2.7185      0.00000
     24       2.8661      0.00000
     25       2.8936      0.00000
     26       3.0324      0.00000
     27       3.1029      0.00000
     28       3.4275      0.00000

 k-point   123 :       0.2222    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.5663      2.00000
      2     -23.4362      2.00000
      3     -21.1292      2.00000
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      8     -13.0586      2.00000
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     10     -12.1417      2.00000
     11     -11.1648      2.00000
     12      -9.9069      2.00000
     13      -9.3493      2.00000
     14      -9.3291      2.00000
     15      -8.5105      2.00000
     16      -7.9733      2.00000
     17      -5.3712      2.00000
     18      -4.8728      2.00000
     19      -4.5368      2.00000
     20      -4.1934      2.00000
     21       1.6667      0.00000
     22       1.6955      0.00000
     23       2.8335      0.00000
     24       2.9105      0.00000
     25       3.0141      0.00000
     26       3.1645      0.00000
     27       3.2204      0.00000
     28       3.5741      0.00000

 k-point   124 :       0.2778    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.3810      2.00000
      2     -23.2586      2.00000
      3     -21.5912      2.00000
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      8     -12.7556      2.00000
      9     -12.3417      2.00000
     10     -12.1127      2.00000
     11     -10.9824      2.00000
     12      -9.8190      2.00000
     13      -9.3506      2.00000
     14      -9.2815      2.00000
     15      -8.5349      2.00000
     16      -8.1680      2.00000
     17      -5.3995      2.00000
     18      -5.0381      2.00000
     19      -4.7075      2.00000
     20      -4.3654      2.00000
     21       1.8726      0.00000
     22       1.8736      0.00000
     23       2.8528      0.00000
     24       2.9539      0.00000
     25       3.2049      0.00000
     26       3.3659      0.00000
     27       3.4727      0.00000
     28       3.7754      0.00000

 k-point   125 :       0.3333    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.1557      2.00000
      2     -23.0435      2.00000
      3     -22.0428      2.00000
      4     -21.0820      2.00000
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      8     -12.9796      2.00000
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     10     -11.5930      2.00000
     11     -10.7792      2.00000
     12      -9.7617      2.00000
     13      -9.4231      2.00000
     14      -9.2155      2.00000
     15      -8.6104      2.00000
     16      -8.4179      2.00000
     17      -5.3994      2.00000
     18      -5.1919      2.00000
     19      -4.8992      2.00000
     20      -4.5535      2.00000
     21       2.0998      0.00000
     22       2.1211      0.00000
     23       2.8326      0.00000
     24       3.1418      0.00000
     25       3.4406      0.00000
     26       3.6503      0.00000
     27       3.7802      0.00000
     28       3.9678      0.00000

 k-point   126 :       0.3889    0.3889    0.0000
  band No.  band energies     occupation 
      1     -23.8914      2.00000
      2     -22.7920      2.00000
      3     -22.4739      2.00000
      4     -21.4704      2.00000
      5     -16.0623      2.00000
      6     -14.7948      2.00000
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      8     -13.3409      2.00000
      9     -11.4194      2.00000
     10     -11.1320      2.00000
     11     -10.5755      2.00000
     12      -9.7889      2.00000
     13      -9.4963      2.00000
     14      -9.1537      2.00000
     15      -8.7610      2.00000
     16      -8.6808      2.00000
     17      -5.3580      2.00000
     18      -5.3081      2.00000
     19      -5.0889      2.00000
     20      -4.7512      2.00000
     21       2.3808      0.00000
     22       2.4054      0.00000
     23       2.9273      0.00000
     24       3.3914      0.00000
     25       3.6447      0.00000
     26       3.9530      0.00000
     27       3.9540      0.00000
     28       4.1519      0.00000

 k-point   127 :       0.4444    0.3889    0.0000
  band No.  band energies     occupation 
      1     -23.5892      2.00000
      2     -22.8779      2.00000
      3     -22.5061      2.00000
      4     -21.8413      2.00000
      5     -15.7809      2.00000
      6     -15.1260      2.00000
      7     -14.4400      2.00000
      8     -13.7123      2.00000
      9     -10.8672      2.00000
     10     -10.7745      2.00000
     11     -10.4607      2.00000
     12      -9.9828      2.00000
     13      -9.4642      2.00000
     14      -9.0896      2.00000
     15      -8.9898      2.00000
     16      -8.8859      2.00000
     17      -5.3635      2.00000
     18      -5.2659      2.00000
     19      -5.2458      2.00000
     20      -4.9476      2.00000
     21       2.7115      0.00000
     22       2.7218      0.00000
     23       3.1064      0.00000
     24       3.3923      0.00000
     25       3.7122      0.00000
     26       3.8317      0.00000
     27       4.1036      0.00000
     28       4.1656      0.00000

 k-point   128 :       0.5000    0.3889    0.0000
  band No.  band energies     occupation 
      1     -23.2510      2.00000
      2     -23.2503      2.00000
      3     -22.1882      2.00000
      4     -22.1879      2.00000
      5     -15.4680      2.00000
      6     -15.4675      2.00000
      7     -14.0802      2.00000
      8     -14.0793      2.00000
      9     -10.5393      2.00000
     10     -10.5377      2.00000
     11     -10.3656      2.00000
     12     -10.3644      2.00000
     13      -9.2602      2.00000
     14      -9.2584      2.00000
     15      -9.0099      2.00000
     16      -9.0088      2.00000
     17      -5.3441      2.00000
     18      -5.3413      2.00000
     19      -5.1259      2.00000
     20      -5.1245      2.00000
     21       3.0392      0.00000
     22       3.0412      0.00000
     23       3.0698      0.00000
     24       3.0702      0.00000
     25       3.7408      0.00000
     26       3.7413      0.00000
     27       4.1204      0.00000
     28       4.1227      0.00000

 k-point   129 :      -0.4444    0.3889    0.0000
  band No.  band energies     occupation 
      1     -23.5892      2.00000
      2     -22.8779      2.00000
      3     -22.5061      2.00000
      4     -21.8413      2.00000
      5     -15.7806      2.00000
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      7     -14.4400      2.00000
      8     -13.7125      2.00000
      9     -10.8672      2.00000
     10     -10.7756      2.00000
     11     -10.4594      2.00000
     12      -9.9827      2.00000
     13      -9.4633      2.00000
     14      -9.0889      2.00000
     15      -8.9907      2.00000
     16      -8.8868      2.00000
     17      -5.3618      2.00000
     18      -5.2674      2.00000
     19      -5.2473      2.00000
     20      -4.9463      2.00000
     21       2.7115      0.00000
     22       2.7217      0.00000
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     26       3.8314      0.00000
     27       4.1040      0.00000
     28       4.1651      0.00000

 k-point   130 :      -0.3889    0.3889    0.0000
  band No.  band energies     occupation 
      1     -23.8914      2.00000
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     25       3.6440      0.00000
     26       3.9529      0.00000
     27       3.9542      0.00000
     28       4.1518      0.00000

 k-point   131 :      -0.3333    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.1557      2.00000
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     17      -5.4009      2.00000
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     19      -4.9004      2.00000
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     21       2.0999      0.00000
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     23       2.8323      0.00000
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     25       3.4396      0.00000
     26       3.6503      0.00000
     27       3.7802      0.00000
     28       3.9692      0.00000

 k-point   132 :      -0.2778    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.3810      2.00000
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     11     -10.9806      2.00000
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     17      -5.4010      2.00000
     18      -5.0367      2.00000
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     21       1.8723      0.00000
     22       1.8737      0.00000
     23       2.8525      0.00000
     24       2.9542      0.00000
     25       3.2041      0.00000
     26       3.3656      0.00000
     27       3.4727      0.00000
     28       3.7799      0.00000

 k-point   133 :      -0.2222    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.5663      2.00000
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     10     -12.1416      2.00000
     11     -11.1630      2.00000
     12      -9.9064      2.00000
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     16      -7.9735      2.00000
     17      -5.3725      2.00000
     18      -4.8717      2.00000
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     21       1.6664      0.00000
     22       1.6955      0.00000
     23       2.8340      0.00000
     24       2.9102      0.00000
     25       3.0137      0.00000
     26       3.1638      0.00000
     27       3.2204      0.00000
     28       3.5746      0.00000

 k-point   134 :      -0.1667    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.7111      2.00000
      2     -23.5752      2.00000
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     10     -11.8292      2.00000
     11     -11.3240      2.00000
     12     -10.0000      2.00000
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     15      -8.5093      2.00000
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     17      -5.3277      2.00000
     18      -4.7206      2.00000
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     20      -4.0434      2.00000
     21       1.5070      0.00000
     22       1.5573      0.00000
     23       2.7187      0.00000
     24       2.8662      0.00000
     25       2.8934      0.00000
     26       3.0324      0.00000
     27       3.1024      0.00000
     28       3.4278      0.00000

 k-point   135 :      -0.1111    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.8148      2.00000
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     17      -5.2793      2.00000
     18      -4.6035      2.00000
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     20      -3.9262      2.00000
     21       1.3952      0.00000
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     23       2.6114      0.00000
     24       2.7511      0.00000
     25       2.8024      0.00000
     26       2.9085      0.00000
     27       3.1094      0.00000
     28       3.3731      0.00000

 k-point   136 :      -0.0556    0.3889    0.0000
  band No.  band energies     occupation 
      1     -24.8771      2.00000
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     11     -11.3642      2.00000
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     25       2.7221      0.00000
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     27       3.0911      0.00000
     28       3.3795      0.00000

 k-point   137 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
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     25       2.9559      0.00000
     26       3.1436      0.00000
     27       3.3269      0.00000
     28       3.4897      0.00000

 k-point   138 :       0.0556    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.6328      2.00000
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     20      -3.9895      2.00000
     21       1.5858      0.00000
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     25       2.9834      0.00000
     26       3.1708      0.00000
     27       3.3344      0.00000
     28       3.4883      0.00000

 k-point   139 :       0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.5709      2.00000
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     25       3.0637      0.00000
     26       3.2511      0.00000
     27       3.3083      0.00000
     28       3.5134      0.00000

 k-point   140 :       0.1667    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.4679      2.00000
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     21       1.7683      0.00000
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     23       2.5362      0.00000
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     25       3.1532      0.00000
     26       3.2645      0.00000
     27       3.3674      0.00000
     28       3.5054      0.00000

 k-point   141 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
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     21       1.9302      0.00000
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     25       3.1373      0.00000
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     27       3.4279      0.00000
     28       3.6160      0.00000

 k-point   142 :       0.2778    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.1402      2.00000
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     21       2.1374      0.00000
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     23       2.7259      0.00000
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     25       3.2142      0.00000
     26       3.4700      0.00000
     27       3.6783      0.00000
     28       3.8607      0.00000

 k-point   143 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1     -23.9167      2.00000
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     10     -11.6854      2.00000
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     14      -9.2044      2.00000
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     16      -8.4411      2.00000
     17      -5.4345      2.00000
     18      -5.3201      2.00000
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     20      -4.6910      2.00000
     21       2.3588      0.00000
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     25       3.3941      0.00000
     26       3.6398      0.00000
     27       3.9824      0.00000
     28       4.1655      0.00000

 k-point   144 :       0.3889    0.4444    0.0000
  band No.  band energies     occupation 
      1     -23.6546      2.00000
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     10     -11.1502      2.00000
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     12      -9.9096      2.00000
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     14      -9.1650      2.00000
     15      -8.7533      2.00000
     16      -8.7139      2.00000
     17      -5.4330      2.00000
     18      -5.4022      2.00000
     19      -5.0634      2.00000
     20      -4.8912      2.00000
     21       2.6286      0.00000
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     23       2.9490      0.00000
     24       3.2205      0.00000
     25       3.5891      0.00000
     26       3.8004      0.00000
     27       4.2676      0.00000
     28       4.4852      0.00000

 k-point   145 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1     -23.3551      2.00000
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     10     -10.6917      2.00000
     11     -10.2831      2.00000
     12     -10.0080      2.00000
     13      -9.3540      2.00000
     14      -9.1352      2.00000
     15      -9.0064      2.00000
     16      -8.9506      2.00000
     17      -5.4203      2.00000
     18      -5.3728      2.00000
     19      -5.2377      2.00000
     20      -5.0860      2.00000
     21       2.9550      0.00000
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     23       3.2141      0.00000
     24       3.4981      0.00000
     25       3.6398      0.00000
     26       3.7708      0.00000
     27       4.1161      0.00000
     28       4.1690      0.00000

 k-point   146 :       0.5000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -23.0203      2.00000
      2     -23.0196      2.00000
      3     -22.4856      2.00000
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     10     -10.3826      2.00000
     11     -10.3153      2.00000
     12     -10.3140      2.00000
     13      -9.2397      2.00000
     14      -9.2380      2.00000
     15      -9.0828      2.00000
     16      -9.0816      2.00000
     17      -5.3647      2.00000
     18      -5.3623      2.00000
     19      -5.2540      2.00000
     20      -5.2525      2.00000
     21       3.2855      0.00000
     22       3.2876      0.00000
     23       3.3024      0.00000
     24       3.3028      0.00000
     25       3.7556      0.00000
     26       3.7561      0.00000
     27       3.9041      0.00000
     28       3.9067      0.00000

 k-point   147 :      -0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1     -23.3551      2.00000
      2     -22.8107      2.00000
      3     -22.6514      2.00000
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     10     -10.6928      2.00000
     11     -10.2815      2.00000
     12     -10.0085      2.00000
     13      -9.3537      2.00000
     14      -9.1343      2.00000
     15      -9.0070      2.00000
     16      -8.9514      2.00000
     17      -5.4187      2.00000
     18      -5.3743      2.00000
     19      -5.2392      2.00000
     20      -5.0846      2.00000
     21       2.9552      0.00000
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     23       3.2137      0.00000
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     25       3.6399      0.00000
     26       3.7706      0.00000
     27       4.1164      0.00000
     28       4.1692      0.00000

 k-point   148 :      -0.3889    0.4444    0.0000
  band No.  band energies     occupation 
      1     -23.6546      2.00000
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      3     -22.2525      2.00000
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     10     -11.1509      2.00000
     11     -10.3532      2.00000
     12      -9.9102      2.00000
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     14      -9.1644      2.00000
     15      -8.7537      2.00000
     16      -8.7144      2.00000
     17      -5.4346      2.00000
     18      -5.4006      2.00000
     19      -5.0647      2.00000
     20      -4.8899      2.00000
     21       2.6289      0.00000
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     23       2.9487      0.00000
     24       3.2201      0.00000
     25       3.5892      0.00000
     26       3.8004      0.00000
     27       4.2680      0.00000
     28       4.4849      0.00000

 k-point   149 :      -0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1     -23.9167      2.00000
      2     -23.3582      2.00000
      3     -21.8278      2.00000
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      7     -14.0097      2.00000
      8     -13.3059      2.00000
      9     -11.8992      2.00000
     10     -11.6859      2.00000
     11     -10.4980      2.00000
     12      -9.9468      2.00000
     13      -9.2984      2.00000
     14      -9.2039      2.00000
     15      -8.5427      2.00000
     16      -8.4415      2.00000
     17      -5.4360      2.00000
     18      -5.3186      2.00000
     19      -4.8686      2.00000
     20      -4.6899      2.00000
     21       2.3591      0.00000
     22       2.3837      0.00000
     23       2.7793      0.00000
     24       2.9625      0.00000
     25       3.3941      0.00000
     26       3.6398      0.00000
     27       3.9825      0.00000
     28       4.1655      0.00000

 k-point   150 :      -0.2778    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.1402      2.00000
      2     -23.5768      2.00000
      3     -21.3842      2.00000
      4     -20.9237      2.00000
      5     -16.2618      2.00000
      6     -15.7448      2.00000
      7     -13.6154      2.00000
      8     -12.9561      2.00000
      9     -12.4190      2.00000
     10     -12.2422      2.00000
     11     -10.6586      2.00000
     12     -10.0395      2.00000
     13      -9.2775      2.00000
     14      -9.2599      2.00000
     15      -8.3949      2.00000
     16      -8.2053      2.00000
     17      -5.3925      2.00000
     18      -5.1943      2.00000
     19      -4.6771      2.00000
     20      -4.4999      2.00000
     21       2.1371      0.00000
     22       2.1465      0.00000
     23       2.7256      0.00000
     24       2.7784      0.00000
     25       3.2141      0.00000
     26       3.4701      0.00000
     27       3.6783      0.00000
     28       3.8606      0.00000

 k-point   151 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.3241      2.00000
      2     -23.7570      2.00000
      3     -20.9322      2.00000
      4     -20.5052      2.00000
      5     -16.4845      2.00000
      6     -16.0637      2.00000
      7     -13.2322      2.00000
      8     -13.0398      2.00000
      9     -12.7690      2.00000
     10     -12.4620      2.00000
     11     -10.8148      2.00000
     12     -10.1511      2.00000
     13      -9.3271      2.00000
     14      -9.2970      2.00000
     15      -8.3100      2.00000
     16      -8.0359      2.00000
     17      -5.3227      2.00000
     18      -5.0537      2.00000
     19      -4.5071      2.00000
     20      -4.3281      2.00000
     21       1.9299      0.00000
     22       1.9751      0.00000
     23       2.6476      0.00000
     24       2.7145      0.00000
     25       3.1371      0.00000
     26       3.3929      0.00000
     27       3.4279      0.00000
     28       3.6160      0.00000

 k-point   152 :      -0.1667    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.4679      2.00000
      2     -23.8979      2.00000
      3     -20.4899      2.00000
      4     -20.1056      2.00000
      5     -16.6841      2.00000
      6     -16.3841      2.00000
      7     -13.4316      2.00000
      8     -13.2871      2.00000
      9     -12.8165      2.00000
     10     -12.1375      2.00000
     11     -10.9607      2.00000
     12     -10.2659      2.00000
     13      -9.3959      2.00000
     14      -9.3526      2.00000
     15      -8.2768      2.00000
     16      -7.9374      2.00000
     17      -5.2441      2.00000
     18      -4.9208      2.00000
     19      -4.3653      2.00000
     20      -4.1803      2.00000
     21       1.7680      0.00000
     22       1.8361      0.00000
     23       2.5366      0.00000
     24       2.6641      0.00000
     25       3.1531      0.00000
     26       3.2644      0.00000
     27       3.3673      0.00000
     28       3.5054      0.00000

 k-point   153 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.5709      2.00000
      2     -23.9990      2.00000
      3     -20.0900      2.00000
      4     -19.7568      2.00000
      5     -16.8562      2.00000
      6     -16.6898      2.00000
      7     -13.7399      2.00000
      8     -13.6609      2.00000
      9     -12.4889      2.00000
     10     -11.8359      2.00000
     11     -11.0945      2.00000
     12     -10.3752      2.00000
     13      -9.4565      2.00000
     14      -9.4261      2.00000
     15      -8.2765      2.00000
     16      -7.8960      2.00000
     17      -5.1717      2.00000
     18      -4.8137      2.00000
     19      -4.2555      2.00000
     20      -4.0641      2.00000
     21       1.6535      0.00000
     22       1.7319      0.00000
     23       2.4470      0.00000
     24       2.5876      0.00000
     25       3.0637      0.00000
     26       3.2510      0.00000
     27       3.3080      0.00000
     28       3.5134      0.00000

 k-point   154 :      -0.0556    0.4444    0.0000
  band No.  band energies     occupation 
      1     -24.6328      2.00000
      2     -24.0598      2.00000
      3     -19.7905      2.00000
      4     -19.5070      2.00000
      5     -16.9828      2.00000
      6     -16.9314      2.00000
      7     -13.9300      2.00000
      8     -13.9093      2.00000
      9     -12.2342      2.00000
     10     -11.6143      2.00000
     11     -11.2068      2.00000
     12     -10.4645      2.00000
     13      -9.4990      2.00000
     14      -9.4900      2.00000
     15      -8.2875      2.00000
     16      -7.8873      2.00000
     17      -5.1201      2.00000
     18      -4.7446      2.00000
     19      -4.1844      2.00000
     20      -3.9893      2.00000
     21       1.5857      0.00000
     22       1.6673      0.00000
     23       2.3903      0.00000
     24       2.5272      0.00000
     25       2.9834      0.00000
     26       3.1707      0.00000
     27       3.3341      0.00000
     28       3.4882      0.00000

 k-point   155 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3805      2.00000
      2     -24.3800      2.00000
      3     -19.5320      2.00000
      4     -19.5306      2.00000
      5     -17.0298      2.00000
      6     -17.0287      2.00000
      7     -14.0308      2.00000
      8     -14.0296      2.00000
      9     -11.8125      2.00000
     10     -11.8114      2.00000
     11     -10.8740      2.00000
     12     -10.8713      2.00000
     13      -9.5063      2.00000
     14      -9.5030      2.00000
     15      -8.0760      2.00000
     16      -8.0729      2.00000
     17      -4.9273      2.00000
     18      -4.9257      2.00000
     19      -4.0805      2.00000
     20      -4.0782      2.00000
     21       1.7639      0.00000
     22       1.7645      0.00000
     23       2.2781      0.00000
     24       2.2788      0.00000
     25       3.3731      0.00000
     26       3.3731      0.00000
     27       3.4901      0.00000
     28       3.4920      0.00000

 k-point   156 :       0.0556    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3600      2.00000
      2     -24.3595      2.00000
      3     -19.6385      2.00000
      4     -19.6372      2.00000
      5     -16.9552      2.00000
      6     -16.9543      2.00000
      7     -13.9550      2.00000
      8     -13.9539      2.00000
      9     -11.9082      2.00000
     10     -11.9071      2.00000
     11     -10.8283      2.00000
     12     -10.8256      2.00000
     13      -9.4864      2.00000
     14      -9.4832      2.00000
     15      -8.0713      2.00000
     16      -8.0683      2.00000
     17      -4.9493      2.00000
     18      -4.9477      2.00000
     19      -4.1059      2.00000
     20      -4.1037      2.00000
     21       1.7871      0.00000
     22       1.7877      0.00000
     23       2.2972      0.00000
     24       2.2978      0.00000
     25       3.3980      0.00000
     26       3.3981      0.00000
     27       3.4888      0.00000
     28       3.4914      0.00000

 k-point   157 :       0.1111    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2986      2.00000
      2     -24.2981      2.00000
      3     -19.9178      2.00000
      4     -19.9167      2.00000
      5     -16.7677      2.00000
      6     -16.7670      2.00000
      7     -13.7335      2.00000
      8     -13.7325      2.00000
      9     -12.1502      2.00000
     10     -12.1492      2.00000
     11     -10.7244      2.00000
     12     -10.7217      2.00000
     13      -9.4343      2.00000
     14      -9.4312      2.00000
     15      -8.0663      2.00000
     16      -8.0635      2.00000
     17      -5.0116      2.00000
     18      -5.0098      2.00000
     19      -4.1790      2.00000
     20      -4.1770      2.00000
     21       1.8569      0.00000
     22       1.8575      0.00000
     23       2.3516      0.00000
     24       2.3522      0.00000
     25       3.4128      0.00000
     26       3.4143      0.00000
     27       3.5049      0.00000
     28       3.5054      0.00000

 k-point   158 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.1965      2.00000
      2     -24.1960      2.00000
      3     -20.2971      2.00000
      4     -20.2961      2.00000
      5     -16.5273      2.00000
      6     -16.5269      2.00000
      7     -13.3864      2.00000
      8     -13.3856      2.00000
      9     -12.4696      2.00000
     10     -12.4687      2.00000
     11     -10.6003      2.00000
     12     -10.5976      2.00000
     13      -9.3669      2.00000
     14      -9.3640      2.00000
     15      -8.0838      2.00000
     16      -8.0813      2.00000
     17      -5.1039      2.00000
     18      -5.1020      2.00000
     19      -4.2922      2.00000
     20      -4.2904      2.00000
     21       1.9729      0.00000
     22       1.9736      0.00000
     23       2.4309      0.00000
     24       2.4314      0.00000
     25       3.3069      0.00000
     26       3.3081      0.00000
     27       3.6377      0.00000
     28       3.6377      0.00000

 k-point   159 :       0.2222    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.0540      2.00000
      2     -24.0535      2.00000
      3     -20.7218      2.00000
      4     -20.7210      2.00000
      5     -16.2681      2.00000
      6     -16.2679      2.00000
      7     -13.0156      2.00000
      8     -13.0148      2.00000
      9     -12.7512      2.00000
     10     -12.7506      2.00000
     11     -10.4684      2.00000
     12     -10.4657      2.00000
     13      -9.3015      2.00000
     14      -9.2987      2.00000
     15      -8.1499      2.00000
     16      -8.1478      2.00000
     17      -5.2128      2.00000
     18      -5.2107      2.00000
     19      -4.4370      2.00000
     20      -4.4354      2.00000
     21       2.1335      0.00000
     22       2.1342      0.00000
     23       2.5152      0.00000
     24       2.5156      0.00000
     25       3.2293      0.00000
     26       3.2302      0.00000
     27       3.8340      0.00000
     28       3.8340      0.00000

 k-point   160 :       0.2778    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.8717      2.00000
      2     -23.8712      2.00000
      3     -21.1600      2.00000
      4     -21.1592      2.00000
      5     -15.9990      2.00000
      6     -15.9988      2.00000
      7     -13.2679      2.00000
      8     -13.2671      2.00000
      9     -12.3577      2.00000
     10     -12.3572      2.00000
     11     -10.3336      2.00000
     12     -10.3310      2.00000
     13      -9.2516      2.00000
     14      -9.2490      2.00000
     15      -8.2825      2.00000
     16      -8.2809      2.00000
     17      -5.3212      2.00000
     18      -5.3190      2.00000
     19      -4.6076      2.00000
     20      -4.6062      2.00000
     21       2.3329      0.00000
     22       2.3337      0.00000
     23       2.6002      0.00000
     24       2.6004      0.00000
     25       3.2739      0.00000
     26       3.2746      0.00000
     27       4.0858      0.00000
     28       4.0858      0.00000

 k-point   161 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.6504      2.00000
      2     -23.6499      2.00000
      3     -21.5928      2.00000
      4     -21.5921      2.00000
      5     -15.7180      2.00000
      6     -15.7177      2.00000
      7     -13.6523      2.00000
      8     -13.6517      2.00000
      9     -11.7995      2.00000
     10     -11.7990      2.00000
     11     -10.2059      2.00000
     12     -10.2033      2.00000
     13      -9.2266      2.00000
     14      -9.2242      2.00000
     15      -8.4850      2.00000
     16      -8.4838      2.00000
     17      -5.4079      2.00000
     18      -5.4057      2.00000
     19      -4.7985      2.00000
     20      -4.7972      2.00000
     21       2.5593      0.00000
     22       2.5601      0.00000
     23       2.7419      0.00000
     24       2.7424      0.00000
     25       3.4338      0.00000
     26       3.4345      0.00000
     27       4.3827      0.00000
     28       4.3829      0.00000

 k-point   162 :       0.3889    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.3910      2.00000
      2     -23.3905      2.00000
      3     -22.0089      2.00000
      4     -22.0083      2.00000
      5     -15.4209      2.00000
      6     -15.4204      2.00000
      7     -14.0373      2.00000
      8     -14.0367      2.00000
      9     -11.2352      2.00000
     10     -11.2346      2.00000
     11     -10.1113      2.00000
     12     -10.1088      2.00000
     13      -9.2266      2.00000
     14      -9.2245      2.00000
     15      -8.7407      2.00000
     16      -8.7398      2.00000
     17      -5.4492      2.00000
     18      -5.4472      2.00000
     19      -4.9982      2.00000
     20      -4.9969      2.00000
     21       2.8197      0.00000
     22       2.8204      0.00000
     23       2.9827      0.00000
     24       2.9835      0.00000
     25       3.6289      0.00000
     26       3.6296      0.00000
     27       4.5139      0.00000
     28       4.5145      0.00000

 k-point   163 :       0.4444    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.0950      2.00000
      2     -23.0945      2.00000
      3     -22.4010      2.00000
      4     -22.4004      2.00000
      5     -15.1044      2.00000
      6     -15.1040      2.00000
      7     -14.4109      2.00000
      8     -14.4103      2.00000
      9     -10.7158      2.00000
     10     -10.7149      2.00000
     11     -10.1137      2.00000
     12     -10.1116      2.00000
     13      -9.2286      2.00000
     14      -9.2272      2.00000
     15      -8.9980      2.00000
     16      -8.9975      2.00000
     17      -5.4269      2.00000
     18      -5.4251      2.00000
     19      -5.1857      2.00000
     20      -5.1843      2.00000
     21       3.1439      0.00000
     22       3.1447      0.00000
     23       3.2843      0.00000
     24       3.2853      0.00000
     25       3.7109      0.00000
     26       3.7115      0.00000
     27       4.1257      0.00000
     28       4.1266      0.00000

 k-point   164 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.7650      2.00000
      2     -22.7642      2.00000
      3     -22.7634      2.00000
      4     -22.7630      2.00000
      5     -14.7681      2.00000
      6     -14.7679      2.00000
      7     -14.7668      2.00000
      8     -14.7662      2.00000
      9     -10.3130      2.00000
     10     -10.3124      2.00000
     11     -10.3117      2.00000
     12     -10.3103      2.00000
     13      -9.1720      2.00000
     14      -9.1716      2.00000
     15      -9.1702      2.00000
     16      -9.1696      2.00000
     17      -5.3370      2.00000
     18      -5.3349      2.00000
     19      -5.3343      2.00000
     20      -5.3335      2.00000
     21       3.4575      0.00000
     22       3.4582      0.00000
     23       3.4585      0.00000
     24       3.4603      0.00000
     25       3.7129      0.00000
     26       3.7143      0.00000
     27       3.7155      0.00000
     28       3.7159      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    0.5136: real time    0.5148
    FORLOC:  cpu time    0.0158: real time    0.0158
    FORNL :  cpu time    0.8492: real time    0.8516
    STRESS:  cpu time    4.1779: real time    4.1889
    FORCOR:  cpu time    0.1251: real time    0.1254
    FORHAR:  cpu time    0.0391: real time    0.0392
    MIXING:  cpu time    0.0083: real time    0.0084
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         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    0.0381: real time    0.0399

  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 17151.10877 17062.16681-16929.43575     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08111-34466.66432 34638.02906    -0.05337    -0.00810    -0.04832
  n-local   -72.80716   -76.10573   -84.34878    -0.00017    -0.00015     0.00244
  augment     2.67491     3.06823     4.41072    -0.00024     0.00003    -0.00043
  Kinetic   664.16582   676.79476   723.36802    -0.00706     0.00748    -0.05043
  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      -1.45325    -1.31918    -2.12859     0.00396     0.00513    -0.03768
  in kB      -4.50225    -4.08689    -6.59448     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   -.253E-06 -.176E-06 -.304E-06
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   -.797E-08 -.219E-06 0.106E-06
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   -.231E-07 0.149E-06 0.603E-07
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   -.139E-06 0.243E-06 -.381E-06
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   0.910E-07 0.175E-06 -.529E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.106E-06 -.193E-06 0.534E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.694E-07 0.161E-06 0.446E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.109E-06 -.180E-06 -.552E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.123E-06 0.405E-06 -.102E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   -.456E-06 -.283E-06 0.917E-06
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   0.132E-06 0.542E-06 0.965E-06
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.774E+01 0.110E+02 0.176E+02   -.490E-06 -.539E-06 -.852E-06
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.985E-06 0.853E-07 -.611E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105910      0.098128     -0.318247
      0.30600      0.32863      0.72962         0.104065     -0.098994      0.323808
      2.30637      1.72224      0.72934         0.107275      0.103183      0.321954
      0.30556      2.48293     29.52288         0.105134     -0.100102     -0.314795
      2.61130      4.30467     28.53534        -0.119047     -0.168472      0.378138
      0.61257      4.21063      1.71905        -0.128804      0.166843     -0.391066
      2.61224      2.14992      1.71825        -0.127357     -0.167941     -0.385192
      0.60995      2.05639     28.53308        -0.117069      0.165496      0.388554
      0.83485      3.83389     29.60436         0.020839     -0.027057      0.157701
      2.83576      0.37109      0.64941         0.012103      0.027936     -0.161798
      0.83513      1.67963      0.64805         0.017139     -0.028332     -0.157341
      2.83535      2.52539     29.60394         0.019814      0.029311      0.158284
 -----------------------------------------------------------------------------------
    total drift:                                0.000180      0.000001     -0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95528226 eV

  energy  without entropy=      -82.95528226  energy(sigma->0) =      -82.95528226
  enthalpy is  TOTEN    =       -82.95495947 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1170: real time    0.1174


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


     LOOP+:  cpu time  336.3833: real time  337.5252
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   284838. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     105747. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :     123212. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      345.104
                            User time (sec):      342.878
                          System time (sec):        2.226
                         Elapsed time (sec):      346.321
  
                   Maximum memory used (kb):      346248.
                   Average memory used (kb):           0.
  
                          Minor page faults:       101778
                          Major page faults:            0
                 Voluntary context switches:         1613
