 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:19:31
 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    130 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062500  0.000000  0.000000      2.000000
  0.125000  0.000000  0.000000      2.000000
  0.187500  0.000000  0.000000      2.000000
  0.250000  0.000000  0.000000      2.000000
  0.312500  0.000000  0.000000      2.000000
  0.375000  0.000000  0.000000      2.000000
  0.437500  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.062500  0.000000      2.000000
  0.062500  0.062500  0.000000      2.000000
  0.125000  0.062500  0.000000      2.000000
  0.187500  0.062500  0.000000      2.000000
  0.250000  0.062500  0.000000      2.000000
  0.312500  0.062500  0.000000      2.000000
  0.375000  0.062500  0.000000      2.000000
  0.437500  0.062500  0.000000      2.000000
  0.500000  0.062500  0.000000      2.000000
 -0.437500  0.062500  0.000000      2.000000
 -0.375000  0.062500  0.000000      2.000000
 -0.312500  0.062500  0.000000      2.000000
 -0.250000  0.062500  0.000000      2.000000
 -0.187500  0.062500  0.000000      2.000000
 -0.125000  0.062500  0.000000      2.000000
 -0.062500  0.062500  0.000000      2.000000
  0.000000  0.125000  0.000000      2.000000
  0.062500  0.125000  0.000000      2.000000
  0.125000  0.125000  0.000000      2.000000
  0.187500  0.125000  0.000000      2.000000
  0.250000  0.125000  0.000000      2.000000
  0.312500  0.125000  0.000000      2.000000
  0.375000  0.125000  0.000000      2.000000
  0.437500  0.125000  0.000000      2.000000
  0.500000  0.125000  0.000000      2.000000
 -0.437500  0.125000  0.000000      2.000000
 -0.375000  0.125000  0.000000      2.000000
 -0.312500  0.125000  0.000000      2.000000
 -0.250000  0.125000  0.000000      2.000000
 -0.187500  0.125000  0.000000      2.000000
 -0.125000  0.125000  0.000000      2.000000
 -0.062500  0.125000  0.000000      2.000000
  0.000000  0.187500  0.000000      2.000000
  0.062500  0.187500  0.000000      2.000000
  0.125000  0.187500  0.000000      2.000000
  0.187500  0.187500  0.000000      2.000000
  0.250000  0.187500  0.000000      2.000000
  0.312500  0.187500  0.000000      2.000000
  0.375000  0.187500  0.000000      2.000000
  0.437500  0.187500  0.000000      2.000000
  0.500000  0.187500  0.000000      2.000000
 -0.437500  0.187500  0.000000      2.000000
 -0.375000  0.187500  0.000000      2.000000
 -0.312500  0.187500  0.000000      2.000000
 -0.250000  0.187500  0.000000      2.000000
 -0.187500  0.187500  0.000000      2.000000
 -0.125000  0.187500  0.000000      2.000000
 -0.062500  0.187500  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.062500  0.250000  0.000000      2.000000
  0.125000  0.250000  0.000000      2.000000
  0.187500  0.250000  0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.312500  0.250000  0.000000      2.000000
  0.375000  0.250000  0.000000      2.000000
  0.437500  0.250000  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
 -0.437500  0.250000  0.000000      2.000000
 -0.375000  0.250000  0.000000      2.000000
 -0.312500  0.250000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
 -0.187500  0.250000  0.000000      2.000000
 -0.125000  0.250000  0.000000      2.000000
 -0.062500  0.250000  0.000000      2.000000
  0.000000  0.312500  0.000000      2.000000
  0.062500  0.312500  0.000000      2.000000
  0.125000  0.312500  0.000000      2.000000
  0.187500  0.312500  0.000000      2.000000
  0.250000  0.312500  0.000000      2.000000
  0.312500  0.312500  0.000000      2.000000
  0.375000  0.312500  0.000000      2.000000
  0.437500  0.312500  0.000000      2.000000
  0.500000  0.312500  0.000000      2.000000
 -0.437500  0.312500  0.000000      2.000000
 -0.375000  0.312500  0.000000      2.000000
 -0.312500  0.312500  0.000000      2.000000
 -0.250000  0.312500  0.000000      2.000000
 -0.187500  0.312500  0.000000      2.000000
 -0.125000  0.312500  0.000000      2.000000
 -0.062500  0.312500  0.000000      2.000000
  0.000000  0.375000  0.000000      2.000000
  0.062500  0.375000  0.000000      2.000000
  0.125000  0.375000  0.000000      2.000000
  0.187500  0.375000  0.000000      2.000000
  0.250000  0.375000  0.000000      2.000000
  0.312500  0.375000  0.000000      2.000000
  0.375000  0.375000  0.000000      2.000000
  0.437500  0.375000  0.000000      2.000000
  0.500000  0.375000  0.000000      2.000000
 -0.437500  0.375000  0.000000      2.000000
 -0.375000  0.375000  0.000000      2.000000
 -0.312500  0.375000  0.000000      2.000000
 -0.250000  0.375000  0.000000      2.000000
 -0.187500  0.375000  0.000000      2.000000
 -0.125000  0.375000  0.000000      2.000000
 -0.062500  0.375000  0.000000      2.000000
  0.000000  0.437500  0.000000      2.000000
  0.062500  0.437500  0.000000      2.000000
  0.125000  0.437500  0.000000      2.000000
  0.187500  0.437500  0.000000      2.000000
  0.250000  0.437500  0.000000      2.000000
  0.312500  0.437500  0.000000      2.000000
  0.375000  0.437500  0.000000      2.000000
  0.437500  0.437500  0.000000      2.000000
  0.500000  0.437500  0.000000      2.000000
 -0.437500  0.437500  0.000000      2.000000
 -0.375000  0.437500  0.000000      2.000000
 -0.312500  0.437500  0.000000      2.000000
 -0.250000  0.437500  0.000000      2.000000
 -0.187500  0.437500  0.000000      2.000000
 -0.125000  0.437500  0.000000      2.000000
 -0.062500  0.437500  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.062500  0.500000  0.000000      2.000000
  0.125000  0.500000  0.000000      2.000000
  0.187500  0.500000  0.000000      2.000000
  0.250000  0.500000  0.000000      2.000000
  0.312500  0.500000  0.000000      2.000000
  0.375000  0.500000  0.000000      2.000000
  0.437500  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
  0.015621  0.000000  0.000000      2.000000
  0.031241  0.000000  0.000000      2.000000
  0.046862  0.000000  0.000000      2.000000
  0.062483  0.000000  0.000000      2.000000
  0.078104  0.000000  0.000000      2.000000
  0.093724  0.000000  0.000000      2.000000
  0.109345  0.000000  0.000000      2.000000
  0.124966  0.000000  0.000000      1.000000
  0.000000  0.014506  0.000000      2.000000
  0.015621  0.014506  0.000000      2.000000
  0.031241  0.014506  0.000000      2.000000
  0.046862  0.014506  0.000000      2.000000
  0.062483  0.014506  0.000000      2.000000
  0.078104  0.014506  0.000000      2.000000
  0.093724  0.014506  0.000000      2.000000
  0.109345  0.014506  0.000000      2.000000
  0.124966  0.014506  0.000000      2.000000
 -0.109345  0.014506  0.000000      2.000000
 -0.093724  0.014506  0.000000      2.000000
 -0.078104  0.014506  0.000000      2.000000
 -0.062483  0.014506  0.000000      2.000000
 -0.046862  0.014506  0.000000      2.000000
 -0.031241  0.014506  0.000000      2.000000
 -0.015621  0.014506  0.000000      2.000000
  0.000000  0.029013  0.000000      2.000000
  0.015621  0.029013  0.000000      2.000000
  0.031241  0.029013  0.000000      2.000000
  0.046862  0.029013  0.000000      2.000000
  0.062483  0.029013  0.000000      2.000000
  0.078104  0.029013  0.000000      2.000000
  0.093724  0.029013  0.000000      2.000000
  0.109345  0.029013  0.000000      2.000000
  0.124966  0.029013  0.000000      2.000000
 -0.109345  0.029013  0.000000      2.000000
 -0.093724  0.029013  0.000000      2.000000
 -0.078104  0.029013  0.000000      2.000000
 -0.062483  0.029013  0.000000      2.000000
 -0.046862  0.029013  0.000000      2.000000
 -0.031241  0.029013  0.000000      2.000000
 -0.015621  0.029013  0.000000      2.000000
  0.000000  0.043519  0.000000      2.000000
  0.015621  0.043519  0.000000      2.000000
  0.031241  0.043519  0.000000      2.000000
  0.046862  0.043519  0.000000      2.000000
  0.062483  0.043519  0.000000      2.000000
  0.078104  0.043519  0.000000      2.000000
  0.093724  0.043519  0.000000      2.000000
  0.109345  0.043519  0.000000      2.000000
  0.124966  0.043519  0.000000      2.000000
 -0.109345  0.043519  0.000000      2.000000
 -0.093724  0.043519  0.000000      2.000000
 -0.078104  0.043519  0.000000      2.000000
 -0.062483  0.043519  0.000000      2.000000
 -0.046862  0.043519  0.000000      2.000000
 -0.031241  0.043519  0.000000      2.000000
 -0.015621  0.043519  0.000000      2.000000
  0.000000  0.058025  0.000000      2.000000
  0.015621  0.058025  0.000000      2.000000
  0.031241  0.058025  0.000000      2.000000
  0.046862  0.058025  0.000000      2.000000
  0.062483  0.058025  0.000000      2.000000
  0.078104  0.058025  0.000000      2.000000
  0.093724  0.058025  0.000000      2.000000
  0.109345  0.058025  0.000000      2.000000
  0.124966  0.058025  0.000000      2.000000
 -0.109345  0.058025  0.000000      2.000000
 -0.093724  0.058025  0.000000      2.000000
 -0.078104  0.058025  0.000000      2.000000
 -0.062483  0.058025  0.000000      2.000000
 -0.046862  0.058025  0.000000      2.000000
 -0.031241  0.058025  0.000000      2.000000
 -0.015621  0.058025  0.000000      2.000000
  0.000000  0.072532  0.000000      2.000000
  0.015621  0.072532  0.000000      2.000000
  0.031241  0.072532  0.000000      2.000000
  0.046862  0.072532  0.000000      2.000000
  0.062483  0.072532  0.000000      2.000000
  0.078104  0.072532  0.000000      2.000000
  0.093724  0.072532  0.000000      2.000000
  0.109345  0.072532  0.000000      2.000000
  0.124966  0.072532  0.000000      2.000000
 -0.109345  0.072532  0.000000      2.000000
 -0.093724  0.072532  0.000000      2.000000
 -0.078104  0.072532  0.000000      2.000000
 -0.062483  0.072532  0.000000      2.000000
 -0.046862  0.072532  0.000000      2.000000
 -0.031241  0.072532  0.000000      2.000000
 -0.015621  0.072532  0.000000      2.000000
  0.000000  0.087038  0.000000      2.000000
  0.015621  0.087038  0.000000      2.000000
  0.031241  0.087038  0.000000      2.000000
  0.046862  0.087038  0.000000      2.000000
  0.062483  0.087038  0.000000      2.000000
  0.078104  0.087038  0.000000      2.000000
  0.093724  0.087038  0.000000      2.000000
  0.109345  0.087038  0.000000      2.000000
  0.124966  0.087038  0.000000      2.000000
 -0.109345  0.087038  0.000000      2.000000
 -0.093724  0.087038  0.000000      2.000000
 -0.078104  0.087038  0.000000      2.000000
 -0.062483  0.087038  0.000000      2.000000
 -0.046862  0.087038  0.000000      2.000000
 -0.031241  0.087038  0.000000      2.000000
 -0.015621  0.087038  0.000000      2.000000
  0.000000  0.101545  0.000000      2.000000
  0.015621  0.101545  0.000000      2.000000
  0.031241  0.101545  0.000000      2.000000
  0.046862  0.101545  0.000000      2.000000
  0.062483  0.101545  0.000000      2.000000
  0.078104  0.101545  0.000000      2.000000
  0.093724  0.101545  0.000000      2.000000
  0.109345  0.101545  0.000000      2.000000
  0.124966  0.101545  0.000000      2.000000
 -0.109345  0.101545  0.000000      2.000000
 -0.093724  0.101545  0.000000      2.000000
 -0.078104  0.101545  0.000000      2.000000
 -0.062483  0.101545  0.000000      2.000000
 -0.046862  0.101545  0.000000      2.000000
 -0.031241  0.101545  0.000000      2.000000
 -0.015621  0.101545  0.000000      2.000000
  0.000000  0.116051  0.000000      1.000000
  0.015621  0.116051  0.000000      2.000000
  0.031241  0.116051  0.000000      2.000000
  0.046862  0.116051  0.000000      2.000000
  0.062483  0.116051  0.000000      2.000000
  0.078104  0.116051  0.000000      2.000000
  0.093724  0.116051  0.000000      2.000000
  0.109345  0.116051  0.000000      2.000000
  0.124966  0.116051  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    130   k-points in BZ     NKDIM =    130   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 448000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10858
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  560
   support grid    NGXF=    80 NGYF=   80 NGZF=  560
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 15.43, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.24, 30.87, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.23  9.94 69.19*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.366E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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



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


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


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


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

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.004
   0.01562072  0.00000000  0.00000000       0.008
   0.03124145  0.00000000  0.00000000       0.008
   0.04686217  0.00000000  0.00000000       0.008
   0.06248290  0.00000000  0.00000000       0.008
   0.07810362  0.00000000  0.00000000       0.008
   0.09372435  0.00000000  0.00000000       0.008
   0.10934507  0.00000000  0.00000000       0.008
   0.12496580  0.00000000  0.00000000       0.004
   0.00000000  0.01450637  0.00000000       0.008
   0.01562072  0.01450637  0.00000000       0.008
   0.03124145  0.01450637  0.00000000       0.008
   0.04686217  0.01450637  0.00000000       0.008
   0.06248290  0.01450637  0.00000000       0.008
   0.07810362  0.01450637  0.00000000       0.008
   0.09372435  0.01450637  0.00000000       0.008
   0.10934507  0.01450637  0.00000000       0.008
   0.12496580  0.01450637  0.00000000       0.008
  -0.10934507  0.01450637  0.00000000       0.008
  -0.09372435  0.01450637  0.00000000       0.008
  -0.07810362  0.01450637  0.00000000       0.008
  -0.06248290  0.01450637  0.00000000       0.008
  -0.04686217  0.01450637  0.00000000       0.008
  -0.03124145  0.01450637  0.00000000       0.008
  -0.01562072  0.01450637  0.00000000       0.008
   0.00000000  0.02901275  0.00000000       0.008
   0.01562072  0.02901275  0.00000000       0.008
   0.03124145  0.02901275  0.00000000       0.008
   0.04686217  0.02901275  0.00000000       0.008
   0.06248290  0.02901275  0.00000000       0.008
   0.07810362  0.02901275  0.00000000       0.008
   0.09372435  0.02901275  0.00000000       0.008
   0.10934507  0.02901275  0.00000000       0.008
   0.12496580  0.02901275  0.00000000       0.008
  -0.10934507  0.02901275  0.00000000       0.008
  -0.09372435  0.02901275  0.00000000       0.008
  -0.07810362  0.02901275  0.00000000       0.008
  -0.06248290  0.02901275  0.00000000       0.008
  -0.04686217  0.02901275  0.00000000       0.008
  -0.03124145  0.02901275  0.00000000       0.008
  -0.01562072  0.02901275  0.00000000       0.008
   0.00000000  0.04351912  0.00000000       0.008
   0.01562072  0.04351912  0.00000000       0.008
   0.03124145  0.04351912  0.00000000       0.008
   0.04686217  0.04351912  0.00000000       0.008
   0.06248290  0.04351912  0.00000000       0.008
   0.07810362  0.04351912  0.00000000       0.008
   0.09372435  0.04351912  0.00000000       0.008
   0.10934507  0.04351912  0.00000000       0.008
   0.12496580  0.04351912  0.00000000       0.008
  -0.10934507  0.04351912  0.00000000       0.008
  -0.09372435  0.04351912  0.00000000       0.008
  -0.07810362  0.04351912  0.00000000       0.008
  -0.06248290  0.04351912  0.00000000       0.008
  -0.04686217  0.04351912  0.00000000       0.008
  -0.03124145  0.04351912  0.00000000       0.008
  -0.01562072  0.04351912  0.00000000       0.008
   0.00000000  0.05802550  0.00000000       0.008
   0.01562072  0.05802550  0.00000000       0.008
   0.03124145  0.05802550  0.00000000       0.008
   0.04686217  0.05802550  0.00000000       0.008
   0.06248290  0.05802550  0.00000000       0.008
   0.07810362  0.05802550  0.00000000       0.008
   0.09372435  0.05802550  0.00000000       0.008
   0.10934507  0.05802550  0.00000000       0.008
   0.12496580  0.05802550  0.00000000       0.008
  -0.10934507  0.05802550  0.00000000       0.008
  -0.09372435  0.05802550  0.00000000       0.008
  -0.07810362  0.05802550  0.00000000       0.008
  -0.06248290  0.05802550  0.00000000       0.008
  -0.04686217  0.05802550  0.00000000       0.008
  -0.03124145  0.05802550  0.00000000       0.008
  -0.01562072  0.05802550  0.00000000       0.008
   0.00000000  0.07253187  0.00000000       0.008
   0.01562072  0.07253187  0.00000000       0.008
   0.03124145  0.07253187  0.00000000       0.008
   0.04686217  0.07253187  0.00000000       0.008
   0.06248290  0.07253187  0.00000000       0.008
   0.07810362  0.07253187  0.00000000       0.008
   0.09372435  0.07253187  0.00000000       0.008
   0.10934507  0.07253187  0.00000000       0.008
   0.12496580  0.07253187  0.00000000       0.008
  -0.10934507  0.07253187  0.00000000       0.008
  -0.09372435  0.07253187  0.00000000       0.008
  -0.07810362  0.07253187  0.00000000       0.008
  -0.06248290  0.07253187  0.00000000       0.008
  -0.04686217  0.07253187  0.00000000       0.008
  -0.03124145  0.07253187  0.00000000       0.008
  -0.01562072  0.07253187  0.00000000       0.008
   0.00000000  0.08703825  0.00000000       0.008
   0.01562072  0.08703825  0.00000000       0.008
   0.03124145  0.08703825  0.00000000       0.008
   0.04686217  0.08703825  0.00000000       0.008
   0.06248290  0.08703825  0.00000000       0.008
   0.07810362  0.08703825  0.00000000       0.008
   0.09372435  0.08703825  0.00000000       0.008
   0.10934507  0.08703825  0.00000000       0.008
   0.12496580  0.08703825  0.00000000       0.008
  -0.10934507  0.08703825  0.00000000       0.008
  -0.09372435  0.08703825  0.00000000       0.008
  -0.07810362  0.08703825  0.00000000       0.008
  -0.06248290  0.08703825  0.00000000       0.008
  -0.04686217  0.08703825  0.00000000       0.008
  -0.03124145  0.08703825  0.00000000       0.008
  -0.01562072  0.08703825  0.00000000       0.008
   0.00000000  0.10154462  0.00000000       0.008
   0.01562072  0.10154462  0.00000000       0.008
   0.03124145  0.10154462  0.00000000       0.008
   0.04686217  0.10154462  0.00000000       0.008
   0.06248290  0.10154462  0.00000000       0.008
   0.07810362  0.10154462  0.00000000       0.008
   0.09372435  0.10154462  0.00000000       0.008
   0.10934507  0.10154462  0.00000000       0.008
   0.12496580  0.10154462  0.00000000       0.008
  -0.10934507  0.10154462  0.00000000       0.008
  -0.09372435  0.10154462  0.00000000       0.008
  -0.07810362  0.10154462  0.00000000       0.008
  -0.06248290  0.10154462  0.00000000       0.008
  -0.04686217  0.10154462  0.00000000       0.008
  -0.03124145  0.10154462  0.00000000       0.008
  -0.01562072  0.10154462  0.00000000       0.008
   0.00000000  0.11605100  0.00000000       0.004
   0.01562072  0.11605100  0.00000000       0.008
   0.03124145  0.11605100  0.00000000       0.008
   0.04686217  0.11605100  0.00000000       0.008
   0.06248290  0.11605100  0.00000000       0.008
   0.07810362  0.11605100  0.00000000       0.008
   0.09372435  0.11605100  0.00000000       0.008
   0.10934507  0.11605100  0.00000000       0.008
   0.12496580  0.11605100  0.00000000       0.004
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.004
   0.06250000  0.00000000  0.00000000       0.008
   0.12500000  0.00000000  0.00000000       0.008
   0.18750000  0.00000000  0.00000000       0.008
   0.25000000  0.00000000  0.00000000       0.008
   0.31250000  0.00000000  0.00000000       0.008
   0.37500000  0.00000000  0.00000000       0.008
   0.43750000  0.00000000  0.00000000       0.008
   0.50000000  0.00000000  0.00000000       0.004
   0.00000000  0.06250000  0.00000000       0.008
   0.06250000  0.06250000  0.00000000       0.008
   0.12500000  0.06250000  0.00000000       0.008
   0.18750000  0.06250000  0.00000000       0.008
   0.25000000  0.06250000  0.00000000       0.008
   0.31250000  0.06250000  0.00000000       0.008
   0.37500000  0.06250000  0.00000000       0.008
   0.43750000  0.06250000  0.00000000       0.008
   0.50000000  0.06250000  0.00000000       0.008
  -0.43750000  0.06250000  0.00000000       0.008
  -0.37500000  0.06250000  0.00000000       0.008
  -0.31250000  0.06250000  0.00000000       0.008
  -0.25000000  0.06250000  0.00000000       0.008
  -0.18750000  0.06250000  0.00000000       0.008
  -0.12500000  0.06250000  0.00000000       0.008
  -0.06250000  0.06250000  0.00000000       0.008
   0.00000000  0.12500000  0.00000000       0.008
   0.06250000  0.12500000  0.00000000       0.008
   0.12500000  0.12500000  0.00000000       0.008
   0.18750000  0.12500000  0.00000000       0.008
   0.25000000  0.12500000  0.00000000       0.008
   0.31250000  0.12500000  0.00000000       0.008
   0.37500000  0.12500000  0.00000000       0.008
   0.43750000  0.12500000  0.00000000       0.008
   0.50000000  0.12500000  0.00000000       0.008
  -0.43750000  0.12500000  0.00000000       0.008
  -0.37500000  0.12500000  0.00000000       0.008
  -0.31250000  0.12500000  0.00000000       0.008
  -0.25000000  0.12500000  0.00000000       0.008
  -0.18750000  0.12500000  0.00000000       0.008
  -0.12500000  0.12500000  0.00000000       0.008
  -0.06250000  0.12500000  0.00000000       0.008
   0.00000000  0.18750000  0.00000000       0.008
   0.06250000  0.18750000  0.00000000       0.008
   0.12500000  0.18750000  0.00000000       0.008
   0.18750000  0.18750000  0.00000000       0.008
   0.25000000  0.18750000  0.00000000       0.008
   0.31250000  0.18750000  0.00000000       0.008
   0.37500000  0.18750000  0.00000000       0.008
   0.43750000  0.18750000  0.00000000       0.008
   0.50000000  0.18750000  0.00000000       0.008
  -0.43750000  0.18750000  0.00000000       0.008
  -0.37500000  0.18750000  0.00000000       0.008
  -0.31250000  0.18750000  0.00000000       0.008
  -0.25000000  0.18750000  0.00000000       0.008
  -0.18750000  0.18750000  0.00000000       0.008
  -0.12500000  0.18750000  0.00000000       0.008
  -0.06250000  0.18750000  0.00000000       0.008
   0.00000000  0.25000000  0.00000000       0.008
   0.06250000  0.25000000  0.00000000       0.008
   0.12500000  0.25000000  0.00000000       0.008
   0.18750000  0.25000000  0.00000000       0.008
   0.25000000  0.25000000  0.00000000       0.008
   0.31250000  0.25000000  0.00000000       0.008
   0.37500000  0.25000000  0.00000000       0.008
   0.43750000  0.25000000  0.00000000       0.008
   0.50000000  0.25000000  0.00000000       0.008
  -0.43750000  0.25000000  0.00000000       0.008
  -0.37500000  0.25000000  0.00000000       0.008
  -0.31250000  0.25000000  0.00000000       0.008
  -0.25000000  0.25000000  0.00000000       0.008
  -0.18750000  0.25000000  0.00000000       0.008
  -0.12500000  0.25000000  0.00000000       0.008
  -0.06250000  0.25000000  0.00000000       0.008
   0.00000000  0.31250000  0.00000000       0.008
   0.06250000  0.31250000  0.00000000       0.008
   0.12500000  0.31250000  0.00000000       0.008
   0.18750000  0.31250000  0.00000000       0.008
   0.25000000  0.31250000  0.00000000       0.008
   0.31250000  0.31250000  0.00000000       0.008
   0.37500000  0.31250000  0.00000000       0.008
   0.43750000  0.31250000  0.00000000       0.008
   0.50000000  0.31250000  0.00000000       0.008
  -0.43750000  0.31250000  0.00000000       0.008
  -0.37500000  0.31250000  0.00000000       0.008
  -0.31250000  0.31250000  0.00000000       0.008
  -0.25000000  0.31250000  0.00000000       0.008
  -0.18750000  0.31250000  0.00000000       0.008
  -0.12500000  0.31250000  0.00000000       0.008
  -0.06250000  0.31250000  0.00000000       0.008
   0.00000000  0.37500000  0.00000000       0.008
   0.06250000  0.37500000  0.00000000       0.008
   0.12500000  0.37500000  0.00000000       0.008
   0.18750000  0.37500000  0.00000000       0.008
   0.25000000  0.37500000  0.00000000       0.008
   0.31250000  0.37500000  0.00000000       0.008
   0.37500000  0.37500000  0.00000000       0.008
   0.43750000  0.37500000  0.00000000       0.008
   0.50000000  0.37500000  0.00000000       0.008
  -0.43750000  0.37500000  0.00000000       0.008
  -0.37500000  0.37500000  0.00000000       0.008
  -0.31250000  0.37500000  0.00000000       0.008
  -0.25000000  0.37500000  0.00000000       0.008
  -0.18750000  0.37500000  0.00000000       0.008
  -0.12500000  0.37500000  0.00000000       0.008
  -0.06250000  0.37500000  0.00000000       0.008
   0.00000000  0.43750000  0.00000000       0.008
   0.06250000  0.43750000  0.00000000       0.008
   0.12500000  0.43750000  0.00000000       0.008
   0.18750000  0.43750000  0.00000000       0.008
   0.25000000  0.43750000  0.00000000       0.008
   0.31250000  0.43750000  0.00000000       0.008
   0.37500000  0.43750000  0.00000000       0.008
   0.43750000  0.43750000  0.00000000       0.008
   0.50000000  0.43750000  0.00000000       0.008
  -0.43750000  0.43750000  0.00000000       0.008
  -0.37500000  0.43750000  0.00000000       0.008
  -0.31250000  0.43750000  0.00000000       0.008
  -0.25000000  0.43750000  0.00000000       0.008
  -0.18750000  0.43750000  0.00000000       0.008
  -0.12500000  0.43750000  0.00000000       0.008
  -0.06250000  0.43750000  0.00000000       0.008
   0.00000000  0.50000000  0.00000000       0.004
   0.06250000  0.50000000  0.00000000       0.008
   0.12500000  0.50000000  0.00000000       0.008
   0.18750000  0.50000000  0.00000000       0.008
   0.25000000  0.50000000  0.00000000       0.008
   0.31250000  0.50000000  0.00000000       0.008
   0.37500000  0.50000000  0.00000000       0.008
   0.43750000  0.50000000  0.00000000       0.008
   0.50000000  0.50000000  0.00000000       0.004
 
 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 :   0.0625 0.0000 0.0000  plane waves:   26539
 k-point  3 :   0.1250 0.0000 0.0000  plane waves:   26547
 k-point  4 :   0.1875 0.0000 0.0000  plane waves:   26533
 k-point  5 :   0.2500 0.0000 0.0000  plane waves:   26540
 k-point  6 :   0.3125 0.0000 0.0000  plane waves:   26538
 k-point  7 :   0.3750 0.0000 0.0000  plane waves:   26512
 k-point  8 :   0.4375 0.0000 0.0000  plane waves:   26480
 k-point  9 :   0.5000 0.0000 0.0000  plane waves:   26462
 k-point 10 :   0.0000 0.0625 0.0000  plane waves:   26557
 k-point 11 :   0.0625 0.0625 0.0000  plane waves:   26540
 k-point 12 :   0.1250 0.0625 0.0000  plane waves:   26544
 k-point 13 :   0.1875 0.0625 0.0000  plane waves:   26523
 k-point 14 :   0.2500 0.0625 0.0000  plane waves:   26540
 k-point 15 :   0.3125 0.0625 0.0000  plane waves:   26531
 k-point 16 :   0.3750 0.0625 0.0000  plane waves:   26521
 k-point 17 :   0.4375 0.0625 0.0000  plane waves:   26499
 k-point 18 :   0.5000 0.0625 0.0000  plane waves:   26494
 k-point 19 :  -0.4375 0.0625 0.0000  plane waves:   26499
 k-point 20 :  -0.3750 0.0625 0.0000  plane waves:   26521
 k-point 21 :  -0.3125 0.0625 0.0000  plane waves:   26531
 k-point 22 :  -0.2500 0.0625 0.0000  plane waves:   26540
 k-point 23 :  -0.1875 0.0625 0.0000  plane waves:   26523
 k-point 24 :  -0.1250 0.0625 0.0000  plane waves:   26544
 k-point 25 :  -0.0625 0.0625 0.0000  plane waves:   26540
 k-point 26 :   0.0000 0.1250 0.0000  plane waves:   26580
 k-point 27 :   0.0625 0.1250 0.0000  plane waves:   26566
 k-point 28 :   0.1250 0.1250 0.0000  plane waves:   26575
 k-point 29 :   0.1875 0.1250 0.0000  plane waves:   26536
 k-point 30 :   0.2500 0.1250 0.0000  plane waves:   26555
 k-point 31 :   0.3125 0.1250 0.0000  plane waves:   26531
 k-point 32 :   0.3750 0.1250 0.0000  plane waves:   26544
 k-point 33 :   0.4375 0.1250 0.0000  plane waves:   26538
 k-point 34 :   0.5000 0.1250 0.0000  plane waves:   26504
 k-point 35 :  -0.4375 0.1250 0.0000  plane waves:   26538
 k-point 36 :  -0.3750 0.1250 0.0000  plane waves:   26544
 k-point 37 :  -0.3125 0.1250 0.0000  plane waves:   26531
 k-point 38 :  -0.2500 0.1250 0.0000  plane waves:   26555
 k-point 39 :  -0.1875 0.1250 0.0000  plane waves:   26536
 k-point 40 :  -0.1250 0.1250 0.0000  plane waves:   26575
 k-point 41 :  -0.0625 0.1250 0.0000  plane waves:   26566
 k-point 42 :   0.0000 0.1875 0.0000  plane waves:   26652
 k-point 43 :   0.0625 0.1875 0.0000  plane waves:   26611
 k-point 44 :   0.1250 0.1875 0.0000  plane waves:   26581
 k-point 45 :   0.1875 0.1875 0.0000  plane waves:   26568
 k-point 46 :   0.2500 0.1875 0.0000  plane waves:   26536
 k-point 47 :   0.3125 0.1875 0.0000  plane waves:   26558
 k-point 48 :   0.3750 0.1875 0.0000  plane waves:   26544
 k-point 49 :   0.4375 0.1875 0.0000  plane waves:   26532
 k-point 50 :   0.5000 0.1875 0.0000  plane waves:   26526
 k-point 51 :  -0.4375 0.1875 0.0000  plane waves:   26532
 k-point 52 :  -0.3750 0.1875 0.0000  plane waves:   26544
 k-point 53 :  -0.3125 0.1875 0.0000  plane waves:   26558
 k-point 54 :  -0.2500 0.1875 0.0000  plane waves:   26536
 k-point 55 :  -0.1875 0.1875 0.0000  plane waves:   26568
 k-point 56 :  -0.1250 0.1875 0.0000  plane waves:   26581
 k-point 57 :  -0.0625 0.1875 0.0000  plane waves:   26611
 k-point 58 :   0.0000 0.2500 0.0000  plane waves:   26594
 k-point 59 :   0.0625 0.2500 0.0000  plane waves:   26607
 k-point 60 :   0.1250 0.2500 0.0000  plane waves:   26573
 k-point 61 :   0.1875 0.2500 0.0000  plane waves:   26552
 k-point 62 :   0.2500 0.2500 0.0000  plane waves:   26571
 k-point 63 :   0.3125 0.2500 0.0000  plane waves:   26585
 k-point 64 :   0.3750 0.2500 0.0000  plane waves:   26572
 k-point 65 :   0.4375 0.2500 0.0000  plane waves:   26582
 k-point 66 :   0.5000 0.2500 0.0000  plane waves:   26596
 k-point 67 :  -0.4375 0.2500 0.0000  plane waves:   26582
 k-point 68 :  -0.3750 0.2500 0.0000  plane waves:   26572
 k-point 69 :  -0.3125 0.2500 0.0000  plane waves:   26585
 k-point 70 :  -0.2500 0.2500 0.0000  plane waves:   26571
 k-point 71 :  -0.1875 0.2500 0.0000  plane waves:   26552
 k-point 72 :  -0.1250 0.2500 0.0000  plane waves:   26573
 k-point 73 :  -0.0625 0.2500 0.0000  plane waves:   26607
 k-point 74 :   0.0000 0.3125 0.0000  plane waves:   26622
 k-point 75 :   0.0625 0.3125 0.0000  plane waves:   26597
 k-point 76 :   0.1250 0.3125 0.0000  plane waves:   26571
 k-point 77 :   0.1875 0.3125 0.0000  plane waves:   26558
 k-point 78 :   0.2500 0.3125 0.0000  plane waves:   26563
 k-point 79 :   0.3125 0.3125 0.0000  plane waves:   26588
 k-point 80 :   0.3750 0.3125 0.0000  plane waves:   26609
 k-point 81 :   0.4375 0.3125 0.0000  plane waves:   26611
 k-point 82 :   0.5000 0.3125 0.0000  plane waves:   26620
 k-point 83 :  -0.4375 0.3125 0.0000  plane waves:   26611
 k-point 84 :  -0.3750 0.3125 0.0000  plane waves:   26609
 k-point 85 :  -0.3125 0.3125 0.0000  plane waves:   26588
 k-point 86 :  -0.2500 0.3125 0.0000  plane waves:   26563
 k-point 87 :  -0.1875 0.3125 0.0000  plane waves:   26558
 k-point 88 :  -0.1250 0.3125 0.0000  plane waves:   26571
 k-point 89 :  -0.0625 0.3125 0.0000  plane waves:   26597
 k-point 90 :   0.0000 0.3750 0.0000  plane waves:   26606
 k-point 91 :   0.0625 0.3750 0.0000  plane waves:   26587
 k-point 92 :   0.1250 0.3750 0.0000  plane waves:   26582
 k-point 93 :   0.1875 0.3750 0.0000  plane waves:   26573
 k-point 94 :   0.2500 0.3750 0.0000  plane waves:   26580
 k-point 95 :   0.3125 0.3750 0.0000  plane waves:   26594
 k-point 96 :   0.3750 0.3750 0.0000  plane waves:   26629
 k-point 97 :   0.4375 0.3750 0.0000  plane waves:   26664
 k-point 98 :   0.5000 0.3750 0.0000  plane waves:   26682
 k-point 99 :  -0.4375 0.3750 0.0000  plane waves:   26664
 k-point ** :  -0.3750 0.3750 0.0000  plane waves:   26629
 k-point ** :  -0.3125 0.3750 0.0000  plane waves:   26594
 k-point ** :  -0.2500 0.3750 0.0000  plane waves:   26580
 k-point ** :  -0.1875 0.3750 0.0000  plane waves:   26573
 k-point ** :  -0.1250 0.3750 0.0000  plane waves:   26582
 k-point ** :  -0.0625 0.3750 0.0000  plane waves:   26587
 k-point ** :   0.0000 0.4375 0.0000  plane waves:   26538
 k-point ** :   0.0625 0.4375 0.0000  plane waves:   26571
 k-point ** :   0.1250 0.4375 0.0000  plane waves:   26556
 k-point ** :   0.1875 0.4375 0.0000  plane waves:   26584
 k-point ** :   0.2500 0.4375 0.0000  plane waves:   26565
 k-point ** :   0.3125 0.4375 0.0000  plane waves:   26591
 k-point ** :   0.3750 0.4375 0.0000  plane waves:   26640
 k-point ** :   0.4375 0.4375 0.0000  plane waves:   26661
 k-point ** :   0.5000 0.4375 0.0000  plane waves:   26668
 k-point ** :  -0.4375 0.4375 0.0000  plane waves:   26661
 k-point ** :  -0.3750 0.4375 0.0000  plane waves:   26640
 k-point ** :  -0.3125 0.4375 0.0000  plane waves:   26591
 k-point ** :  -0.2500 0.4375 0.0000  plane waves:   26565
 k-point ** :  -0.1875 0.4375 0.0000  plane waves:   26584
 k-point ** :  -0.1250 0.4375 0.0000  plane waves:   26556
 k-point ** :  -0.0625 0.4375 0.0000  plane waves:   26571
 k-point ** :   0.0000 0.5000 0.0000  plane waves:   26532
 k-point ** :   0.0625 0.5000 0.0000  plane waves:   26560
 k-point ** :   0.1250 0.5000 0.0000  plane waves:   26556
 k-point ** :   0.1875 0.5000 0.0000  plane waves:   26572
 k-point ** :   0.2500 0.5000 0.0000  plane waves:   26598
 k-point ** :   0.3125 0.5000 0.0000  plane waves:   26576
 k-point ** :   0.3750 0.5000 0.0000  plane waves:   26664
 k-point ** :   0.4375 0.5000 0.0000  plane waves:   26684
 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:     26684
 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   237504. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      83957. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      97668. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0003
 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    0.0038: real time    0.0038


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


    POTLOK:  cpu time    0.1316: real time    0.1390
    SETDIJ:  cpu time    0.0010: real time    0.0011
     EDDAV:  cpu time    7.7758: real time    7.7983
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    7.9107: real time    7.9408

 eigenvalue-minimisations  :  7400
 total energy-change (2. order) : 0.4456355E+03  (-0.1705467E+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 =        -0.00019287
  eigenvalues    EBANDS =      -112.36316453
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       445.63551718 eV

  energy without entropy =      445.63571005  energy(sigma->0) =      445.63561361


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




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


     EDDAV:  cpu time   11.0489: real time   11.0782
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   11.0496: real time   11.0789

 eigenvalue-minimisations  : 11892
 total energy-change (2. order) :-0.4434385E+03  (-0.4255849E+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 =      -555.80189459
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.19697999 eV

  energy without entropy =        2.19697999  energy(sigma->0) =        2.19697999


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




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


     EDDAV:  cpu time    8.4846: real time    8.5073
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    8.4853: real time    8.5080

 eigenvalue-minimisations  :  8316
 total energy-change (2. order) :-0.8525962E+02  (-0.8503274E+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 =      -641.06151578
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.06264120 eV

  energy without entropy =      -83.06264120  energy(sigma->0) =      -83.06264120


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




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


     EDDAV:  cpu time   10.0965: real time   10.1228
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   10.0972: real time   10.1235

 eigenvalue-minimisations  : 10524
 total energy-change (2. order) :-0.3189270E+01  (-0.3179504E+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 =      -644.25078598
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25191140 eV

  energy without entropy =      -86.25191140  energy(sigma->0) =      -86.25191140


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




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


     EDDAV:  cpu time   10.4148: real time   10.4410
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4115: real time    0.4127
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   10.8344: real time   10.8622

 eigenvalue-minimisations  : 10972
 total energy-change (2. order) :-0.6340547E-01  (-0.6329612E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5581921 magnetization 

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.31419145
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31531687 eV

  energy without entropy =      -86.31531687  energy(sigma->0) =      -86.31531687


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




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


    POTLOK:  cpu time    0.1120: real time    0.1125
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    9.8429: real time    9.8669
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4101: real time    0.4116
    MIXING:  cpu time    0.0059: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   10.3725: real time   10.3986

 eigenvalue-minimisations  : 10176
 total energy-change (2. order) : 0.3371673E+01  (-0.6228538E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4292020 magnetization 

 Broyden mixing:
  rms(total) = 0.77750E+00    rms(broyden)= 0.77750E+00
  rms(prec ) = 0.79316E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6540
  1.6540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.08310621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21697747
  PAW double counting   =      1985.09342422    -1992.95337697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.41052916
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94364416 eV

  energy without entropy =      -82.94364416  energy(sigma->0) =      -82.94364416


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




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


    POTLOK:  cpu time    0.1078: real time    0.1083
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    9.4743: real time    9.4977
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4119: real time    0.4129
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   10.0019: real time   10.0268

 eigenvalue-minimisations  :  9720
 total energy-change (2. order) : 0.7986510E+00  (-0.1528978E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942649 magnetization 

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

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8112
  1.2238  2.3986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.48866490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22274960
  PAW double counting   =      2901.17261207    -2909.58493237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.65972403
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14499315 eV

  energy without entropy =      -82.14499315  energy(sigma->0) =      -82.14499315


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




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


    POTLOK:  cpu time    0.1081: real time    0.1086
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    9.7560: real time    9.7798
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4154: real time    0.4165
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   10.2883: real time   10.3136

 eigenvalue-minimisations  : 10152
 total energy-change (2. order) : 0.7787032E-01  (-0.2330671E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3959452 magnetization 

 Broyden mixing:
  rms(total) = 0.76734E-01    rms(broyden)= 0.76733E-01
  rms(prec ) = 0.80609E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7407
  1.1695  2.3231  1.7294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.84155962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96168767
  PAW double counting   =      3466.90742751    -3475.49902596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.78861890
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06712282 eV

  energy without entropy =      -82.06712282  energy(sigma->0) =      -82.06712282


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




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


    POTLOK:  cpu time    0.1083: real time    0.1088
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    9.5702: real time    9.5999
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4116: real time    0.4127
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   10.0995: real time   10.1307

 eigenvalue-minimisations  :  9792
 total energy-change (2. order) : 0.1064199E-01  (-0.3171163E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941668 magnetization 

 Broyden mixing:
  rms(total) = 0.20498E-01    rms(broyden)= 0.20498E-01
  rms(prec ) = 0.26424E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6604
  2.4724  1.1101  1.1101  1.9492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.44730347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95159048
  PAW double counting   =      3508.55016962    -3517.11090012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.19300382
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05648083 eV

  energy without entropy =      -82.05648083  energy(sigma->0) =      -82.05648083


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




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


    POTLOK:  cpu time    0.1093: real time    0.1098
    SETDIJ:  cpu time    0.0008: real time    0.0007
     EDDAV:  cpu time    9.9972: real time   10.0214
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4090: real time    0.4100
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   10.5228: real time   10.5485

 eigenvalue-minimisations  : 10428
 total energy-change (2. order) : 0.3881514E-02  (-0.2763940E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938349 magnetization 

 Broyden mixing:
  rms(total) = 0.11237E-01    rms(broyden)= 0.11237E-01
  rms(prec ) = 0.17243E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6836
  2.3131  2.3131  1.0466  1.3726  1.3726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.48655849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99371847
  PAW double counting   =      3533.69464534    -3542.25161859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.19575254
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05259931 eV

  energy without entropy =      -82.05259931  energy(sigma->0) =      -82.05259931


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




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


    POTLOK:  cpu time    0.1085: real time    0.1091
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    9.2671: real time    9.2902
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4097: real time    0.4107
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    9.7938: real time    9.8185

 eigenvalue-minimisations  :  9368
 total energy-change (2. order) : 0.1939346E-02  (-0.3539532E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942922 magnetization 

 Broyden mixing:
  rms(total) = 0.87093E-02    rms(broyden)= 0.87093E-02
  rms(prec ) = 0.12141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7579
  3.1292  2.5532  1.7186  1.0455  1.0506  1.0506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.36548067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01874049
  PAW double counting   =      3520.18019202    -3528.73146358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.34561472
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05065997 eV

  energy without entropy =      -82.05065997  energy(sigma->0) =      -82.05065997


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




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


    POTLOK:  cpu time    0.1092: real time    0.1097
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    9.1952: real time    9.2174
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4081: real time    0.4090
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    9.7205: real time    9.7443

 eigenvalue-minimisations  :  9340
 total energy-change (2. order) : 0.2673000E-03  (-0.1792550E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929105 magnetization 

 Broyden mixing:
  rms(total) = 0.44280E-02    rms(broyden)= 0.44279E-02
  rms(prec ) = 0.64916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9398
  3.9053  2.6821  1.8914  1.8914  0.9514  1.1285  1.1285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.32798477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06079718
  PAW double counting   =      3524.42714925    -3532.97777972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.42554110
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05039267 eV

  energy without entropy =      -82.05039267  energy(sigma->0) =      -82.05039267


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




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


    POTLOK:  cpu time    0.1095: real time    0.1100
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    8.8028: real time    8.8246
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4126: real time    0.4136
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    9.3343: real time    9.3578

 eigenvalue-minimisations  :  8864
 total energy-change (2. order) :-0.1436525E-02  (-0.5731550E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926296 magnetization 

 Broyden mixing:
  rms(total) = 0.33069E-02    rms(broyden)= 0.33068E-02
  rms(prec ) = 0.40781E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0416
  5.3905  2.4553  2.4553  1.7140  0.9384  1.1635  1.1077  1.1077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.33295236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06491227
  PAW double counting   =      3520.25763872    -3528.80525132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.42914299
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05182919 eV

  energy without entropy =      -82.05182919  energy(sigma->0) =      -82.05182919


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




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


    POTLOK:  cpu time    0.1099: real time    0.1103
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    9.0545: real time    9.0772
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4094: real time    0.4104
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    9.5834: real time    9.6076

 eigenvalue-minimisations  :  9148
 total energy-change (2. order) :-0.7116779E-03  (-0.1652064E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926898 magnetization 

 Broyden mixing:
  rms(total) = 0.14866E-02    rms(broyden)= 0.14866E-02
  rms(prec ) = 0.20038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2249
  6.5805  3.0407  2.3453  2.2032  1.4972  1.1564  1.1564  0.9567  1.0874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.26071969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07046301
  PAW double counting   =      3520.59125952    -3529.14014719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.50636302
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05254087 eV

  energy without entropy =      -82.05254087  energy(sigma->0) =      -82.05254087


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




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


    POTLOK:  cpu time    0.1122: real time    0.1127
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    8.5927: real time    8.6138
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4135: real time    0.4145
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    9.1267: real time    9.1493

 eigenvalue-minimisations  :  8440
 total energy-change (2. order) :-0.8572877E-03  (-0.1035062E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927282 magnetization 

 Broyden mixing:
  rms(total) = 0.86931E-03    rms(broyden)= 0.86930E-03
  rms(prec ) = 0.10635E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2325
  7.2164  3.3715  2.5077  2.0470  1.7199  1.1515  1.1515  1.2220  0.9571  0.9802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.28228381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06723048
  PAW double counting   =      3520.32099321    -3528.87045861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.48184591
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05339816 eV

  energy without entropy =      -82.05339816  energy(sigma->0) =      -82.05339816


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




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


    POTLOK:  cpu time    0.1098: real time    0.1104
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    8.6848: real time    8.7063
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4111: real time    0.4121
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    9.2140: real time    9.2371

 eigenvalue-minimisations  :  8628
 total energy-change (2. order) :-0.3662576E-03  (-0.2387806E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926836 magnetization 

 Broyden mixing:
  rms(total) = 0.64722E-03    rms(broyden)= 0.64722E-03
  rms(prec ) = 0.75903E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3964
  7.8369  4.3515  2.6034  2.6034  2.0652  1.5917  1.1500  1.1500  1.0824  1.0065
  0.9197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55366425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06816838
  PAW double counting   =      3520.80755754    -3529.35706400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21172858
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05376442 eV

  energy without entropy =      -82.05376442  energy(sigma->0) =      -82.05376442


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




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


    POTLOK:  cpu time    0.1069: real time    0.1075
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    8.1191: real time    8.1388
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4082: real time    0.4092
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    8.6433: real time    8.6646

 eigenvalue-minimisations  :  7928
 total energy-change (2. order) :-0.3416996E-03  (-0.6441338E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926179 magnetization 

 Broyden mixing:
  rms(total) = 0.47990E-03    rms(broyden)= 0.47990E-03
  rms(prec ) = 0.51551E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3967
  7.9013  5.0656  2.8044  2.5607  1.7763  1.6734  1.6734  1.1613  1.1613  0.9416
  1.0207  1.0207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69250086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06784433
  PAW double counting   =      3520.80447311    -3529.35321273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07367646
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05410612 eV

  energy without entropy =      -82.05410612  energy(sigma->0) =      -82.05410612


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




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


    POTLOK:  cpu time    0.1095: real time    0.1100
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    9.0302: real time    9.0529
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4085: real time    0.4095
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    9.5565: real time    9.5807

 eigenvalue-minimisations  :  9036
 total energy-change (2. order) :-0.5444750E-04  (-0.6923768E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926662 magnetization 

 Broyden mixing:
  rms(total) = 0.15797E-03    rms(broyden)= 0.15796E-03
  rms(prec ) = 0.19586E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3917
  8.1773  5.3179  2.9318  2.6039  2.1088  2.1088  1.4383  1.1838  1.1838  1.0595
  1.0595  0.9595  0.9595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75740842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06762568
  PAW double counting   =      3520.70767952    -3529.25668133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.00834250
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05416056 eV

  energy without entropy =      -82.05416056  energy(sigma->0) =      -82.05416056


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




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


    POTLOK:  cpu time    0.1085: real time    0.1091
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    8.2994: real time    8.3199
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4130: real time    0.4140
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    8.8321: real time    8.8541

 eigenvalue-minimisations  :  8144
 total energy-change (2. order) :-0.4375518E-04  (-0.3761011E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926565 magnetization 

 Broyden mixing:
  rms(total) = 0.74949E-04    rms(broyden)= 0.74949E-04
  rms(prec ) = 0.10191E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3903
  8.0247  5.9615  3.0815  2.7674  2.5744  1.8494  1.6023  1.1998  1.1998  0.9474
  1.0213  1.0837  1.0757  1.0757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.77176923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06724971
  PAW double counting   =      3520.67919697    -3529.22820258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99364567
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05420432 eV

  energy without entropy =      -82.05420432  energy(sigma->0) =      -82.05420432


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




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


    POTLOK:  cpu time    0.1087: real time    0.1092
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    8.1530: real time    8.1732
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4107: real time    0.4117
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    8.6832: real time    8.7049

 eigenvalue-minimisations  :  7908
 total energy-change (2. order) :-0.1840537E-04  (-0.9775339E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926545 magnetization 

 Broyden mixing:
  rms(total) = 0.47067E-04    rms(broyden)= 0.47067E-04
  rms(prec ) = 0.63883E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4457
  8.1394  6.4469  3.9205  2.8279  2.3893  2.0383  2.0383  1.4294  1.1915  1.1915
  1.0901  1.0901  0.9494  0.9712  0.9712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.80065675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736003
  PAW double counting   =      3520.68741045    -3529.23647165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96483129
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422272 eV

  energy without entropy =      -82.05422272  energy(sigma->0) =      -82.05422272


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




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


    POTLOK:  cpu time    0.1086: real time    0.1092
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    7.6736: real time    7.6922
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4149: real time    0.4159
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    8.2079: real time    8.2282

 eigenvalue-minimisations  :  7220
 total energy-change (2. order) :-0.1138522E-04  (-0.4844503E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926516 magnetization 

 Broyden mixing:
  rms(total) = 0.25664E-04    rms(broyden)= 0.25664E-04
  rms(prec ) = 0.33202E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4805
  8.0989  7.1074  4.5015  2.8698  2.5277  2.4871  1.7079  1.7079  1.2049  1.2049
  1.1828  1.1828  1.0047  1.0047  0.9689  0.9264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82220696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734627
  PAW double counting   =      3520.66307979    -3529.21208560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94333410
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423411 eV

  energy without entropy =      -82.05423411  energy(sigma->0) =      -82.05423411


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




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


    POTLOK:  cpu time    0.1107: real time    0.1112
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    7.3694: real time    7.3877
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4135: real time    0.4150
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    7.9023: real time    7.9225

 eigenvalue-minimisations  :  6712
 total energy-change (2. order) :-0.3909926E-05  (-0.4381684E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926510 magnetization 

 Broyden mixing:
  rms(total) = 0.26000E-04    rms(broyden)= 0.26000E-04
  rms(prec ) = 0.28574E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5737
  7.9850  7.9850  5.0466  3.3801  2.7050  2.5155  2.2397  1.8456  1.5162  1.1917
  1.1917  1.1578  1.1578  0.9705  0.9705  0.9767  0.9174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83221019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734061
  PAW double counting   =      3520.71129758    -3529.26029565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93333686
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423802 eV

  energy without entropy =      -82.05423802  energy(sigma->0) =      -82.05423802


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




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


    POTLOK:  cpu time    0.1096: real time    0.1102
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    7.0550: real time    7.0725
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4092: real time    0.4102
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    7.5837: real time    7.6027

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) :-0.2268715E-05  (-0.2926069E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926525 magnetization 

 Broyden mixing:
  rms(total) = 0.72948E-05    rms(broyden)= 0.72944E-05
  rms(prec ) = 0.81929E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5504
  8.2481  8.2481  5.4262  3.5578  2.7173  2.5143  2.2802  1.8503  1.5651  1.2059
  1.2059  1.1686  1.1686  1.0275  0.9783  0.9661  0.8895  0.8895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83947039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737550
  PAW double counting   =      3520.69249840    -3529.24151089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92609939
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424029 eV

  energy without entropy =      -82.05424029  energy(sigma->0) =      -82.05424029


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




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


    POTLOK:  cpu time    0.1099: real time    0.1104
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    7.7566: real time    7.7764
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4112: real time    0.4122
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    8.2877: real time    8.3090

 eigenvalue-minimisations  :  7184
 total energy-change (2. order) :-0.3269752E-06  (-0.3178716E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926522 magnetization 

 Broyden mixing:
  rms(total) = 0.80608E-05    rms(broyden)= 0.80607E-05
  rms(prec ) = 0.85606E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5632
  8.9125  8.2489  5.6627  3.8605  2.8150  2.4302  2.2971  1.8932  1.6967  1.3265
  1.3265  1.1783  1.1783  1.1321  0.9587  0.9587  0.9880  0.9475  0.8899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84033212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737103
  PAW double counting   =      3520.68954887    -3529.23856354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92523134
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424062 eV

  energy without entropy =      -82.05424062  energy(sigma->0) =      -82.05424062


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




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


    POTLOK:  cpu time    0.1101: real time    0.1106
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    6.9031: real time    6.9197
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.4092: real time    0.4102
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    7.4322: real time    7.4504

 eigenvalue-minimisations  :  6196
 total energy-change (2. order) :-0.2139809E-06  (-0.1433859E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926523 magnetization 

 Broyden mixing:
  rms(total) = 0.37615E-05    rms(broyden)= 0.37615E-05
  rms(prec ) = 0.39900E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5700
  9.2375  8.2944  5.7919  4.1200  2.7221  2.7221  2.5483  1.9667  1.9667  1.4749
  1.1868  1.1868  1.1966  1.1966  1.0968  0.9829  0.9829  0.9483  0.8886  0.8886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84007228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736572
  PAW double counting   =      3520.69162544    -3529.24063612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92549007
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424083 eV

  energy without entropy =      -82.05424083  energy(sigma->0) =      -82.05424083


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




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


    POTLOK:  cpu time    0.1105: real time    0.1111
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    7.3427: real time    7.3604
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4101: real time    0.4111
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    7.8735: real time    7.8928

 eigenvalue-minimisations  :  6660
 total energy-change (2. order) :-0.8603638E-07  (-0.1120901E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926518 magnetization 

 Broyden mixing:
  rms(total) = 0.19628E-05    rms(broyden)= 0.19627E-05
  rms(prec ) = 0.20357E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5263
  9.3226  8.2665  5.8236  4.1220  2.9467  2.6073  2.3949  2.0044  1.7835  1.7835
  1.6390  1.1892  1.1892  1.1445  1.1445  1.0436  1.0436  0.9367  0.9442  0.9442
  0.7785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83980890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736276
  PAW double counting   =      3520.69047589    -3529.23948543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92575173
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424092 eV

  energy without entropy =      -82.05424092  energy(sigma->0) =      -82.05424092


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




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


    POTLOK:  cpu time    0.1108: real time    0.1113
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    8.1544: real time    8.1753
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.4156: real time    0.4166
    MIXING:  cpu time    0.0100: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    8.6935: real time    8.7160

 eigenvalue-minimisations  :  7832
 total energy-change (2. order) :-0.1429771E-07  (-0.1494390E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926521 magnetization 

 Broyden mixing:
  rms(total) = 0.76632E-06    rms(broyden)= 0.76625E-06
  rms(prec ) = 0.80152E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5191
  9.4265  8.2623  5.9120  4.3484  3.2042  2.7757  2.3629  2.3629  1.9251  1.9251
  1.3654  1.3654  1.1817  1.1817  1.0958  1.0958  1.0919  1.0039  0.9463  0.9224
  0.9224  0.7425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83993479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736245
  PAW double counting   =      3520.69015294    -3529.23916348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92562453
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424093 eV

  energy without entropy =      -82.05424093  energy(sigma->0) =      -82.05424093


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




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


    POTLOK:  cpu time    0.1120: real time    0.1125
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    6.8324: real time    6.8490
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    6.9483: real time    6.9654

 eigenvalue-minimisations  :  6116
 total energy-change (2. order) :-0.9776159E-08  (-0.6356738E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926521 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83984432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736124
  PAW double counting   =      3520.69046501    -3529.23947537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571399
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424094 eV

  energy without entropy =      -82.05424094  energy(sigma->0) =      -82.05424094


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




 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 :  -3.1225     XC(G=0):  -1.9599     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       1.3725      0.00000
     24       1.5920      0.00000
     25       1.9580      0.00000
     26       2.3827      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.0625    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6896      2.00000
      2     -21.3618      2.00000
      3     -20.6163      2.00000
      4     -20.5933      2.00000
      5     -17.0678      2.00000
      6     -15.6314      2.00000
      7     -15.0145      2.00000
      8     -13.4199      2.00000
      9     -12.6149      2.00000
     10     -12.0874      2.00000
     11     -11.0068      2.00000
     12     -10.9290      2.00000
     13      -9.9380      2.00000
     14      -9.3619      2.00000
     15      -8.5301      2.00000
     16      -7.7372      2.00000
     17      -5.0864      2.00000
     18      -4.0701      2.00000
     19      -3.7708      2.00000
     20      -3.1910      2.00000
     21       0.5042      0.00000
     22       0.5858      0.00000
     23       1.4088      0.00000
     24       1.6269      0.00000
     25       1.9923      0.00000
     26       2.4140      0.00000
     27       2.5520      0.00000
     28       2.7843      0.00000

 k-point     3 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6093      2.00000
      2     -21.3032      2.00000
      3     -21.0054      2.00000
      4     -20.5781      2.00000
      5     -16.5701      2.00000
      6     -15.9230      2.00000
      7     -15.3267      2.00000
      8     -13.2681      2.00000
      9     -12.5490      2.00000
     10     -11.7366      2.00000
     11     -10.9415      2.00000
     12     -10.6512      2.00000
     13      -9.9955      2.00000
     14      -9.4976      2.00000
     15      -8.6768      2.00000
     16      -7.8473      2.00000
     17      -5.0417      2.00000
     18      -4.1516      2.00000
     19      -3.9042      2.00000
     20      -3.2612      2.00000
     21       0.5743      0.00000
     22       0.6767      0.00000
     23       1.5178      0.00000
     24       1.7320      0.00000
     25       2.0952      0.00000
     26       2.5088      0.00000
     27       2.7845      0.00000
     28       2.9727      0.00000

 k-point     4 :       0.1875    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4756      2.00000
      2     -21.5239      2.00000
      3     -21.2081      2.00000
      4     -20.5207      2.00000
      5     -16.2925      2.00000
      6     -15.9147      2.00000
      7     -15.7213      2.00000
      8     -13.0773      2.00000
      9     -12.4432      2.00000
     10     -11.2881      2.00000
     11     -10.8388      2.00000
     12     -10.2642      2.00000
     13     -10.1054      2.00000
     14      -9.6917      2.00000
     15      -8.8939      2.00000
     16      -8.0038      2.00000
     17      -4.9635      2.00000
     18      -4.3021      2.00000
     19      -4.1043      2.00000
     20      -3.3735      2.00000
     21       0.6981      0.00000
     22       0.8318      0.00000
     23       1.6997      0.00000
     24       1.9082      0.00000
     25       2.2679      0.00000
     26       2.6692      0.00000
     27       3.0690      0.00000
     28       3.1348      0.00000

 k-point     5 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2890      2.00000
      2     -22.0707      2.00000
      3     -21.0810      2.00000
      4     -20.4545      2.00000
      5     -16.6641      2.00000
      6     -16.1337      2.00000
      7     -15.1889      2.00000
      8     -12.8578      2.00000
      9     -12.3057      2.00000
     10     -10.8866      2.00000
     11     -10.7133      2.00000
     12     -10.2806      2.00000
     13      -9.8606      2.00000
     14      -9.8412      2.00000
     15      -9.1422      2.00000
     16      -8.1835      2.00000
     17      -4.8510      2.00000
     18      -4.5159      2.00000
     19      -4.3440      2.00000
     20      -3.5195      2.00000
     21       0.8819      0.00000
     22       1.0551      0.00000
     23       1.9547      0.00000
     24       2.1564      0.00000
     25       2.5120      0.00000
     26       2.8916      0.00000
     27       3.2330      0.00000
     28       3.4443      0.00000

 k-point     6 :       0.3125    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0502      2.00000
      2     -22.6092      2.00000
      3     -20.9295      2.00000
      4     -20.3963      2.00000
      5     -16.9852      2.00000
      6     -16.5248      2.00000
      7     -14.4432      2.00000
      8     -12.6077      2.00000
      9     -12.1560      2.00000
     10     -10.7880      2.00000
     11     -10.6029      2.00000
     12     -10.5198      2.00000
     13      -9.7850      2.00000
     14      -9.4497      2.00000
     15      -9.3588      2.00000
     16      -8.3785      2.00000
     17      -4.7567      2.00000
     18      -4.7088      2.00000
     19      -4.5938      2.00000
     20      -3.6866      2.00000
     21       1.1293      0.00000
     22       1.3489      0.00000
     23       2.2830      0.00000
     24       2.4757      0.00000
     25       2.8287      0.00000
     26       3.1369      0.00000
     27       3.3983      0.00000
     28       3.4433      0.00000

 k-point     7 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7601      2.00000
      2     -23.1214      2.00000
      3     -20.7653      2.00000
      4     -20.3678      2.00000
      5     -17.2144      2.00000
      6     -16.8658      2.00000
      7     -13.7154      2.00000
      8     -12.3260      2.00000
      9     -12.0481      2.00000
     10     -11.0129      2.00000
     11     -10.7794      2.00000
     12     -10.5852      2.00000
     13      -9.4730      2.00000
     14      -9.4452      2.00000
     15      -9.1498      2.00000
     16      -8.5976      2.00000
     17      -4.9656      2.00000
     18      -4.8231      2.00000
     19      -4.5463      2.00000
     20      -3.8614      2.00000
     21       1.4383      0.00000
     22       1.7124      0.00000
     23       2.6846      0.00000
     24       2.8582      0.00000
     25       3.0303      0.00000
     26       3.2181      0.00000
     27       3.2216      0.00000
     28       3.6809      0.00000

 k-point     8 :       0.4375    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4200      2.00000
      2     -23.5975      2.00000
      3     -20.6057      2.00000
      4     -20.3906      2.00000
      5     -17.3204      2.00000
      6     -17.1297      2.00000
      7     -13.0434      2.00000
      8     -12.1184      2.00000
      9     -12.0151      2.00000
     10     -11.3384      2.00000
     11     -10.9294      2.00000
     12     -10.7030      2.00000
     13      -9.3411      2.00000
     14      -9.1754      2.00000
     15      -8.9909      2.00000
     16      -8.8481      2.00000
     17      -5.0881      2.00000
     18      -5.0013      2.00000
     19      -4.3755      2.00000
     20      -4.0346      2.00000
     21       1.7987      0.00000
     22       2.1419      0.00000
     23       2.5976      0.00000
     24       3.0970      0.00000
     25       3.1593      0.00000
     26       3.1719      0.00000
     27       3.3817      0.00000
     28       3.4016      0.00000

 k-point     9 :       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       3.7065      0.00000
     28       3.7066      0.00000

 k-point    10 :       0.0000    0.0625    0.0000
  band No.  band energies     occupation 
      1     -25.6950      2.00000
      2     -21.5942      2.00000
      3     -20.4374      2.00000
      4     -20.4083      2.00000
      5     -17.2553      2.00000
      6     -15.7261      2.00000
      7     -14.6631      2.00000
      8     -13.4533      2.00000
      9     -12.7060      2.00000
     10     -12.3162      2.00000
     11     -11.0102      2.00000
     12     -10.9139      2.00000
     13      -9.9060      2.00000
     14      -9.2929      2.00000
     15      -8.5328      2.00000
     16      -7.6835      2.00000
     17      -5.1211      2.00000
     18      -4.0536      2.00000
     19      -3.7380      2.00000
     20      -3.1868      2.00000
     21       0.5001      0.00000
     22       0.5734      0.00000
     23       1.4031      0.00000
     24       1.6221      0.00000
     25       1.9812      0.00000
     26       2.4117      0.00000
     27       2.4950      0.00000
     28       2.6191      0.00000

 k-point    11 :       0.0625    0.0625    0.0000
  band No.  band energies     occupation 
      1     -25.6681      2.00000
      2     -21.5735      2.00000
      3     -20.5761      2.00000
      4     -20.4268      2.00000
      5     -17.0592      2.00000
      6     -15.8385      2.00000
      7     -14.7906      2.00000
      8     -13.3857      2.00000
      9     -12.6822      2.00000
     10     -12.1837      2.00000
     11     -10.9913      2.00000
     12     -10.8116      2.00000
     13      -9.9237      2.00000
     14      -9.3401      2.00000
     15      -8.5816      2.00000
     16      -7.7223      2.00000
     17      -5.1078      2.00000
     18      -4.0781      2.00000
     19      -3.7844      2.00000
     20      -3.2112      2.00000
     21       0.5228      0.00000
     22       0.6031      0.00000
     23       1.4394      0.00000
     24       1.6570      0.00000
     25       2.0152      0.00000
     26       2.4428      0.00000
     27       2.5697      0.00000
     28       2.6916      0.00000

 k-point    12 :       0.1250    0.0625    0.0000
  band No.  band energies     occupation 
      1     -25.5878      2.00000
      2     -21.5118      2.00000
      3     -20.9875      2.00000
      4     -20.3972      2.00000
      5     -16.5643      2.00000
      6     -16.1198      2.00000
      7     -15.1055      2.00000
      8     -13.2294      2.00000
      9     -12.6116      2.00000
     10     -11.8386      2.00000
     11     -10.9379      2.00000
     12     -10.5364      2.00000
     13      -9.9798      2.00000
     14      -9.4736      2.00000
     15      -8.7179      2.00000
     16      -7.8312      2.00000
     17      -5.0658      2.00000
     18      -4.1589      2.00000
     19      -3.9164      2.00000
     20      -3.2828      2.00000
     21       0.5933      0.00000
     22       0.6934      0.00000
     23       1.5483      0.00000
     24       1.7622      0.00000
     25       2.1173      0.00000
     26       2.5377      0.00000
     27       2.7789      0.00000
     28       2.8707      0.00000

 k-point    13 :       0.1875    0.0625    0.0000
  band No.  band energies     occupation 
      1     -25.4542      2.00000
      2     -21.5054      2.00000
      3     -21.4111      2.00000
      4     -20.3559      2.00000
      5     -16.4706      2.00000
      6     -15.9135      2.00000
      7     -15.5061      2.00000
      8     -13.0352      2.00000
      9     -12.4976      2.00000
     10     -11.3867      2.00000
     11     -10.8628      2.00000
     12     -10.1624      2.00000
     13     -10.0787      2.00000
     14      -9.6635      2.00000
     15      -8.9160      2.00000
     16      -7.9895      2.00000
     17      -4.9913      2.00000
     18      -4.3080      2.00000
     19      -4.1144      2.00000
     20      -3.3972      2.00000
     21       0.7178      0.00000
     22       0.8472      0.00000
     23       1.7301      0.00000
     24       1.9386      0.00000
     25       2.2886      0.00000
     26       2.6983      0.00000
     27       3.0667      0.00000
     28       3.0681      0.00000

 k-point    14 :       0.2500    0.0625    0.0000
  band No.  band energies     occupation 
      1     -25.2677      2.00000
      2     -22.0516      2.00000
      3     -21.2749      2.00000
      4     -20.3164      2.00000
      5     -16.8125      2.00000
      6     -15.9289      2.00000
      7     -15.1947      2.00000
      8     -12.8142      2.00000
      9     -12.3481      2.00000
     10     -10.9573      2.00000
     11     -10.8041      2.00000
     12     -10.2049      2.00000
     13      -9.9006      2.00000
     14      -9.7039      2.00000
     15      -9.1422      2.00000
     16      -8.1744      2.00000
     17      -4.8826      2.00000
     18      -4.5197      2.00000
     19      -4.3522      2.00000
     20      -3.5455      2.00000
     21       0.9025      0.00000
     22       1.0686      0.00000
     23       1.9849      0.00000
     24       2.1868      0.00000
     25       2.5309      0.00000
     26       2.9195      0.00000
     27       3.2373      0.00000
     28       3.3518      0.00000

 k-point    15 :       0.3125    0.0625    0.0000
  band No.  band energies     occupation 
      1     -25.0290      2.00000
      2     -22.5896      2.00000
      3     -21.1091      2.00000
      4     -20.2984      2.00000
      5     -17.0902      2.00000
      6     -16.3361      2.00000
      7     -14.4596      2.00000
      8     -12.5638      2.00000
      9     -12.1843      2.00000
     10     -10.8451      2.00000
     11     -10.7945      2.00000
     12     -10.3013      2.00000
     13      -9.8450      2.00000
     14      -9.3611      2.00000
     15      -9.3457      2.00000
     16      -8.3742      2.00000
     17      -4.7584      2.00000
     18      -4.7437      2.00000
     19      -4.6004      2.00000
     20      -3.7151      2.00000
     21       1.1507      0.00000
     22       1.3603      0.00000
     23       2.3130      0.00000
     24       2.5061      0.00000
     25       2.8457      0.00000
     26       3.1336      0.00000
     27       3.3558      0.00000
     28       3.6419      0.00000

 k-point    16 :       0.3750    0.0625    0.0000
  band No.  band energies     occupation 
      1     -24.7390      2.00000
      2     -23.1014      2.00000
      3     -20.9230      2.00000
      4     -20.3245      2.00000
      5     -17.2620      2.00000
      6     -16.7012      2.00000
      7     -13.7466      2.00000
      8     -12.2828      2.00000
      9     -12.0719      2.00000
     10     -10.9876      2.00000
     11     -10.9822      2.00000
     12     -10.3953      2.00000
     13      -9.5374      2.00000
     14      -9.4290      2.00000
     15      -9.0928      2.00000
     16      -8.5941      2.00000
     17      -4.9662      2.00000
     18      -4.8283      2.00000
     19      -4.5836      2.00000
     20      -3.8924      2.00000
     21       1.4602      0.00000
     22       1.7214      0.00000
     23       2.7144      0.00000
     24       2.8797      0.00000
     25       2.9921      0.00000
     26       3.2323      0.00000
     27       3.3000      0.00000
     28       3.7203      0.00000

 k-point    17 :       0.4375    0.0625    0.0000
  band No.  band energies     occupation 
      1     -24.3991      2.00000
      2     -23.5771      2.00000
      3     -20.7306      2.00000
      4     -20.4099      2.00000
      5     -17.3025      2.00000
      6     -17.0004      2.00000
      7     -13.0929      2.00000
      8     -12.1674      2.00000
      9     -11.9733      2.00000
     10     -11.3034      2.00000
     11     -11.0114      2.00000
     12     -10.5931      2.00000
     13      -9.3243      2.00000
     14      -9.2182      2.00000
     15      -8.9679      2.00000
     16      -8.8411      2.00000
     17      -5.0889      2.00000
     18      -5.0049      2.00000
     19      -4.4134      2.00000
     20      -4.0684      2.00000
     21       1.8205      0.00000
     22       2.1481      0.00000
     23       2.6040      0.00000
     24       3.1217      0.00000
     25       3.1690      0.00000
     26       3.1890      0.00000
     27       3.3976      0.00000
     28       3.4429      0.00000

 k-point    18 :       0.5000    0.0625    0.0000
  band No.  band energies     occupation 
      1     -24.0114      2.00000
      2     -24.0105      2.00000
      3     -20.5523      2.00000
      4     -20.5510      2.00000
      5     -17.2108      2.00000
      6     -17.2079      2.00000
      7     -12.5431      2.00000
      8     -12.5405      2.00000
      9     -11.6431      2.00000
     10     -11.6416      2.00000
     11     -10.8409      2.00000
     12     -10.8397      2.00000
     13      -9.1012      2.00000
     14      -9.0996      2.00000
     15      -9.0132      2.00000
     16      -9.0118      2.00000
     17      -5.1022      2.00000
     18      -5.0976      2.00000
     19      -4.2427      2.00000
     20      -4.2399      2.00000
     21       2.2100      0.00000
     22       2.2104      0.00000
     23       2.6334      0.00000
     24       2.6351      0.00000
     25       3.1715      0.00000
     26       3.1720      0.00000
     27       3.7354      0.00000
     28       3.7355      0.00000

 k-point    19 :      -0.4375    0.0625    0.0000
  band No.  band energies     occupation 
      1     -24.3991      2.00000
      2     -23.5771      2.00000
      3     -20.7306      2.00000
      4     -20.4099      2.00000
      5     -17.3020      2.00000
      6     -17.0009      2.00000
      7     -13.0927      2.00000
      8     -12.1680      2.00000
      9     -11.9732      2.00000
     10     -11.3035      2.00000
     11     -11.0110      2.00000
     12     -10.5931      2.00000
     13      -9.3242      2.00000
     14      -9.2173      2.00000
     15      -8.9688      2.00000
     16      -8.8414      2.00000
     17      -5.0891      2.00000
     18      -5.0047      2.00000
     19      -4.4138      2.00000
     20      -4.0680      2.00000
     21       1.8204      0.00000
     22       2.1481      0.00000
     23       2.6039      0.00000
     24       3.1220      0.00000
     25       3.1691      0.00000
     26       3.1890      0.00000
     27       3.3975      0.00000
     28       3.4428      0.00000

 k-point    20 :      -0.3750    0.0625    0.0000
  band No.  band energies     occupation 
      1     -24.7390      2.00000
      2     -23.1014      2.00000
      3     -20.9230      2.00000
      4     -20.3246      2.00000
      5     -17.2615      2.00000
      6     -16.7017      2.00000
      7     -13.7465      2.00000
      8     -12.2827      2.00000
      9     -12.0724      2.00000
     10     -10.9877      2.00000
     11     -10.9822      2.00000
     12     -10.3948      2.00000
     13      -9.5364      2.00000
     14      -9.4289      2.00000
     15      -9.0937      2.00000
     16      -8.5944      2.00000
     17      -4.9664      2.00000
     18      -4.8281      2.00000
     19      -4.5840      2.00000
     20      -3.8920      2.00000
     21       1.4601      0.00000
     22       1.7214      0.00000
     23       2.7144      0.00000
     24       2.8796      0.00000
     25       2.9916      0.00000
     26       3.2323      0.00000
     27       3.3005      0.00000
     28       3.7209      0.00000

 k-point    21 :      -0.3125    0.0625    0.0000
  band No.  band energies     occupation 
      1     -25.0290      2.00000
      2     -22.5896      2.00000
      3     -21.1091      2.00000
      4     -20.2984      2.00000
      5     -17.0898      2.00000
      6     -16.3367      2.00000
      7     -14.4595      2.00000
      8     -12.5637      2.00000
      9     -12.1846      2.00000
     10     -10.8455      2.00000
     11     -10.7946      2.00000
     12     -10.3004      2.00000
     13      -9.8440      2.00000
     14      -9.3619      2.00000
     15      -9.3457      2.00000
     16      -8.3745      2.00000
     17      -4.7586      2.00000
     18      -4.7441      2.00000
     19      -4.6002      2.00000
     20      -3.7148      2.00000
     21       1.1506      0.00000
     22       1.3603      0.00000
     23       2.3130      0.00000
     24       2.5060      0.00000
     25       2.8456      0.00000
     26       3.1331      0.00000
     27       3.3553      0.00000
     28       3.6284      0.00000

 k-point    22 :      -0.2500    0.0625    0.0000
  band No.  band energies     occupation 
      1     -25.2677      2.00000
      2     -22.0516      2.00000
      3     -21.2749      2.00000
      4     -20.3164      2.00000
      5     -16.8121      2.00000
      6     -15.9295      2.00000
      7     -15.1947      2.00000
      8     -12.8141      2.00000
      9     -12.3482      2.00000
     10     -10.9570      2.00000
     11     -10.8046      2.00000
     12     -10.2040      2.00000
     13      -9.8999      2.00000
     14      -9.7048      2.00000
     15      -9.1422      2.00000
     16      -8.1747      2.00000
     17      -4.8830      2.00000
     18      -4.5199      2.00000
     19      -4.3520      2.00000
     20      -3.5453      2.00000
     21       0.9024      0.00000
     22       1.0686      0.00000
     23       1.9849      0.00000
     24       2.1868      0.00000
     25       2.5309      0.00000
     26       2.9193      0.00000
     27       3.2370      0.00000
     28       3.3518      0.00000

 k-point    23 :      -0.1875    0.0625    0.0000
  band No.  band energies     occupation 
      1     -25.4542      2.00000
      2     -21.5053      2.00000
      3     -21.4111      2.00000
      4     -20.3559      2.00000
      5     -16.4701      2.00000
      6     -15.9135      2.00000
      7     -15.5068      2.00000
      8     -13.0351      2.00000
      9     -12.4977      2.00000
     10     -11.3862      2.00000
     11     -10.8631      2.00000
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     25       2.2886      0.00000
     26       2.6982      0.00000
     27       3.0671      0.00000
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 k-point    24 :      -0.1250    0.0625    0.0000
  band No.  band energies     occupation 
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     23       1.5483      0.00000
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     25       2.1173      0.00000
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     27       2.7790      0.00000
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 k-point    25 :      -0.0625    0.0625    0.0000
  band No.  band energies     occupation 
      1     -25.6681      2.00000
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     23       1.4394      0.00000
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     25       2.0152      0.00000
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     27       2.5698      0.00000
     28       2.6918      0.00000

 k-point    26 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
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     23       1.4950      0.00000
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     25       2.0487      0.00000
     26       2.4986      0.00000
     27       2.5636      0.00000
     28       2.5814      0.00000

 k-point    27 :       0.0625    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.6038      2.00000
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     11     -10.9625      2.00000
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     21       0.5799      0.00000
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     23       1.5312      0.00000
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     25       2.0817      0.00000
     26       2.5287      0.00000
     27       2.6210      0.00000
     28       2.6555      0.00000

 k-point    28 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.5236      2.00000
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     10     -12.0473      2.00000
     11     -10.9430      2.00000
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     26       2.6239      0.00000
     27       2.7772      0.00000
     28       2.8478      0.00000

 k-point    29 :       0.1875    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.3901      2.00000
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     28       3.0783      0.00000

 k-point    30 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
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     27       3.2424      0.00000
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 k-point    31 :       0.3125    0.1250    0.0000
  band No.  band energies     occupation 
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 k-point    32 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.6760      2.00000
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 k-point    33 :       0.4375    0.1250    0.0000
  band No.  band energies     occupation 
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 k-point    34 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
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     21       2.2709      0.00000
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     25       3.2300      0.00000
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     27       3.8199      0.00000
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 k-point    35 :      -0.4375    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.3366      2.00000
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     26       3.2767      0.00000
     27       3.4657      0.00000
     28       3.5459      0.00000

 k-point    36 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
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     25       3.0135      0.00000
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     27       3.4481      0.00000
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 k-point    37 :      -0.3125    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.9655      2.00000
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     21       1.2157      0.00000
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     26       3.1042      0.00000
     27       3.3906      0.00000
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 k-point    38 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.2039      2.00000
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     17      -4.9710      2.00000
     18      -4.5323      2.00000
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     20      -3.6210      2.00000
     21       0.9654      0.00000
     22       1.1090      0.00000
     23       2.0755      0.00000
     24       2.2782      0.00000
     25       2.5835      0.00000
     26       2.9993      0.00000
     27       3.2424      0.00000
     28       3.2444      0.00000

 k-point    39 :      -0.1875    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.3901      2.00000
      2     -21.7939      2.00000
      3     -21.4500      2.00000
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     10     -11.5983      2.00000
     11     -10.9403      2.00000
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     13      -9.9430      2.00000
     14      -9.5737      2.00000
     15      -8.9742      2.00000
     16      -7.9547      2.00000
     17      -5.0680      2.00000
     18      -4.3263      2.00000
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     20      -3.4665      2.00000
     21       0.7783      0.00000
     22       0.8932      0.00000
     23       1.8212      0.00000
     24       2.0297      0.00000
     25       2.3474      0.00000
     26       2.7849      0.00000
     27       2.9926      0.00000
     28       3.0783      0.00000

 k-point    40 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.5236      2.00000
      2     -21.9027      2.00000
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     10     -12.0462      2.00000
     11     -10.9434      2.00000
     12     -10.2815      2.00000
     13      -9.9408      2.00000
     14      -9.4008      2.00000
     15      -8.8263      2.00000
     16      -7.7941      2.00000
     17      -5.1314      2.00000
     18      -4.1814      2.00000
     19      -3.9572      2.00000
     20      -3.3466      2.00000
     21       0.6518      0.00000
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     23       1.6399      0.00000
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     25       2.1809      0.00000
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     27       2.7774      0.00000
     28       2.8480      0.00000

 k-point    41 :      -0.0625    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.6038      2.00000
      2     -21.9688      2.00000
      3     -20.5245      2.00000
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     10     -12.3702      2.00000
     11     -10.9627      2.00000
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     13      -9.8904      2.00000
     14      -9.2751      2.00000
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     17      -5.1650      2.00000
     18      -4.1024      2.00000
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     21       0.5799      0.00000
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     25       2.0817      0.00000
     26       2.5288      0.00000
     27       2.6212      0.00000
     28       2.6557      0.00000

 k-point    42 :       0.0000    0.1875    0.0000
  band No.  band energies     occupation 
      1     -25.5236      2.00000
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     10     -12.5637      2.00000
     11     -10.9479      2.00000
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     14      -9.1295      2.00000
     15      -8.8882      2.00000
     16      -7.6289      2.00000
     17      -5.2427      2.00000
     18      -4.1194      2.00000
     19      -3.8711      2.00000
     20      -3.3416      2.00000
     21       0.6557      0.00000
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     24       1.8638      0.00000
     25       2.1561      0.00000
     26       2.6089      0.00000
     27       2.6480      0.00000
     28       2.6678      0.00000

 k-point    43 :       0.0625    0.1875    0.0000
  band No.  band energies     occupation 
      1     -25.4969      2.00000
      2     -22.3991      2.00000
      3     -20.4400      2.00000
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     10     -12.4706      2.00000
     11     -10.9550      2.00000
     12     -10.2337      2.00000
     13      -9.8610      2.00000
     14      -9.1684      2.00000
     15      -8.9134      2.00000
     16      -7.6596      2.00000
     17      -5.2372      2.00000
     18      -4.1425      2.00000
     19      -3.9148      2.00000
     20      -3.3694      2.00000
     21       0.6797      0.00000
     22       0.7438      0.00000
     23       1.6841      0.00000
     24       1.8990      0.00000
     25       2.1874      0.00000
     26       2.6596      0.00000
     27       2.7006      0.00000
     28       2.7065      0.00000

 k-point    44 :       0.1250    0.1875    0.0000
  band No.  band energies     occupation 
      1     -25.4168      2.00000
      2     -22.3295      2.00000
      3     -20.8462      2.00000
      4     -19.8293      2.00000
      5     -16.7041      2.00000
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      9     -13.0016      2.00000
     10     -12.2104      2.00000
     11     -10.9885      2.00000
     12      -9.9929      2.00000
     13      -9.8990      2.00000
     14      -9.2774      2.00000
     15      -8.9769      2.00000
     16      -7.7539      2.00000
     17      -5.2165      2.00000
     18      -4.2178      2.00000
     19      -4.0384      2.00000
     20      -3.4505      2.00000
     21       0.7539      0.00000
     22       0.8288      0.00000
     23       1.7923      0.00000
     24       2.0049      0.00000
     25       2.2812      0.00000
     26       2.7648      0.00000
     27       2.8156      0.00000
     28       2.8818      0.00000

 k-point    45 :       0.1875    0.1875    0.0000
  band No.  band energies     occupation 
      1     -25.2837      2.00000
      2     -22.2145      2.00000
      3     -21.3586      2.00000
      4     -19.8998      2.00000
      5     -16.9327      2.00000
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      8     -12.8342      2.00000
      9     -12.7559      2.00000
     10     -11.8092      2.00000
     11     -11.0794      2.00000
     12      -9.9303      2.00000
     13      -9.7206      2.00000
     14      -9.4040      2.00000
     15      -9.0589      2.00000
     16      -7.9114      2.00000
     17      -5.1711      2.00000
     18      -4.3563      2.00000
     19      -4.2236      2.00000
     20      -3.5783      2.00000
     21       0.8838      0.00000
     22       0.9725      0.00000
     23       1.9728      0.00000
     24       2.1822      0.00000
     25       2.4385      0.00000
     26       2.9266      0.00000
     27       2.9835      0.00000
     28       3.1075      0.00000

 k-point    46 :       0.2500    0.1875    0.0000
  band No.  band energies     occupation 
      1     -25.0979      2.00000
      2     -22.0557      2.00000
      3     -21.8999      2.00000
      4     -20.0276      2.00000
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      8     -12.6045      2.00000
      9     -12.4973      2.00000
     10     -11.3317      2.00000
     11     -11.2502      2.00000
     12      -9.9216      2.00000
     13      -9.7491      2.00000
     14      -9.2623      2.00000
     15      -9.1566      2.00000
     16      -8.1185      2.00000
     17      -5.0937      2.00000
     18      -4.5544      2.00000
     19      -4.4467      2.00000
     20      -3.7413      2.00000
     21       1.0745      0.00000
     22       1.1791      0.00000
     23       2.2258      0.00000
     24       2.4310      0.00000
     25       2.6623      0.00000
     26       3.1034      0.00000
     27       3.2107      0.00000
     28       3.2655      0.00000

 k-point    47 :       0.3125    0.1875    0.0000
  band No.  band energies     occupation 
      1     -24.8602      2.00000
      2     -22.4338      2.00000
      3     -21.8559      2.00000
      4     -20.2224      2.00000
      5     -17.1590      2.00000
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      7     -14.6094      2.00000
      8     -12.3517      2.00000
      9     -12.2336      2.00000
     10     -11.4561      2.00000
     11     -10.9202      2.00000
     12      -9.8889      2.00000
     13      -9.8820      2.00000
     14      -9.2707      2.00000
     15      -9.0240      2.00000
     16      -8.3491      2.00000
     17      -4.9837      2.00000
     18      -4.7808      2.00000
     19      -4.6819      2.00000
     20      -3.9257      2.00000
     21       1.3278      0.00000
     22       1.4530      0.00000
     23       2.5515      0.00000
     24       2.7471      0.00000
     25       2.9561      0.00000
     26       3.0522      0.00000
     27       3.5002      0.00000
     28       3.5160      0.00000

 k-point    48 :       0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1     -24.5714      2.00000
      2     -22.9422      2.00000
      3     -21.6189      2.00000
      4     -20.4749      2.00000
      5     -17.1006      2.00000
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      8     -12.2827      2.00000
      9     -11.9528      2.00000
     10     -11.4685      2.00000
     11     -10.8325      2.00000
     12      -9.9587      2.00000
     13      -9.7542      2.00000
     14      -9.3218      2.00000
     15      -8.8916      2.00000
     16      -8.5791      2.00000
     17      -4.9845      2.00000
     18      -4.8973      2.00000
     19      -4.8451      2.00000
     20      -4.1191      2.00000
     21       1.6401      0.00000
     22       1.7948      0.00000
     23       2.8601      0.00000
     24       2.9496      0.00000
     25       3.1554      0.00000
     26       3.3149      0.00000
     27       3.6105      0.00000
     28       3.6203      0.00000

 k-point    49 :       0.4375    0.1875    0.0000
  band No.  band energies     occupation 
      1     -24.2329      2.00000
      2     -23.4151      2.00000
      3     -21.3510      2.00000
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      8     -12.5557      2.00000
      9     -11.6533      2.00000
     10     -11.1296      2.00000
     11     -11.0447      2.00000
     12     -10.2503      2.00000
     13      -9.4116      2.00000
     14      -9.2146      2.00000
     15      -8.9134      2.00000
     16      -8.8029      2.00000
     17      -5.1139      2.00000
     18      -5.0595      2.00000
     19      -4.6831      2.00000
     20      -4.3138      2.00000
     21       1.9992      0.00000
     22       2.1999      0.00000
     23       2.6881      0.00000
     24       3.1498      0.00000
     25       3.2848      0.00000
     26       3.4195      0.00000
     27       3.5944      0.00000
     28       3.6999      0.00000

 k-point    50 :       0.5000    0.1875    0.0000
  band No.  band energies     occupation 
      1     -23.8471      2.00000
      2     -23.8462      2.00000
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      8     -12.9697      2.00000
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     10     -11.3422      2.00000
     11     -10.6773      2.00000
     12     -10.6760      2.00000
     13      -9.0986      2.00000
     14      -9.0972      2.00000
     15      -9.0220      2.00000
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     17      -5.1408      2.00000
     18      -5.1367      2.00000
     19      -4.5049      2.00000
     20      -4.5027      2.00000
     21       2.3770      0.00000
     22       2.3778      0.00000
     23       2.6577      0.00000
     24       2.6591      0.00000
     25       3.3252      0.00000
     26       3.3260      0.00000
     27       3.9491      0.00000
     28       3.9494      0.00000

 k-point    51 :      -0.4375    0.1875    0.0000
  band No.  band energies     occupation 
      1     -24.2330      2.00000
      2     -23.4151      2.00000
      3     -21.3509      2.00000
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     10     -11.1295      2.00000
     11     -11.0450      2.00000
     12     -10.2498      2.00000
     13      -9.4103      2.00000
     14      -9.2142      2.00000
     15      -8.9145      2.00000
     16      -8.8036      2.00000
     17      -5.1141      2.00000
     18      -5.0592      2.00000
     19      -4.6841      2.00000
     20      -4.3128      2.00000
     21       1.9989      0.00000
     22       2.1998      0.00000
     23       2.6878      0.00000
     24       3.1501      0.00000
     25       3.2853      0.00000
     26       3.4194      0.00000
     27       3.5940      0.00000
     28       3.6999      0.00000

 k-point    52 :      -0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1     -24.5714      2.00000
      2     -22.9422      2.00000
      3     -21.6189      2.00000
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     10     -11.4681      2.00000
     11     -10.8327      2.00000
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     14      -9.3219      2.00000
     15      -8.8927      2.00000
     16      -8.5798      2.00000
     17      -4.9846      2.00000
     18      -4.8970      2.00000
     19      -4.8461      2.00000
     20      -4.1183      2.00000
     21       1.6398      0.00000
     22       1.7947      0.00000
     23       2.8598      0.00000
     24       2.9496      0.00000
     25       3.1554      0.00000
     26       3.3147      0.00000
     27       3.6108      0.00000
     28       3.6206      0.00000

 k-point    53 :      -0.3125    0.1875    0.0000
  band No.  band energies     occupation 
      1     -24.8602      2.00000
      2     -22.4338      2.00000
      3     -21.8558      2.00000
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     10     -11.4561      2.00000
     11     -10.9198      2.00000
     12      -9.8873      2.00000
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     14      -9.2712      2.00000
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     17      -4.9847      2.00000
     18      -4.7809      2.00000
     19      -4.6815      2.00000
     20      -3.9249      2.00000
     21       1.3276      0.00000
     22       1.4529      0.00000
     23       2.5514      0.00000
     24       2.7470      0.00000
     25       2.9559      0.00000
     26       3.0517      0.00000
     27       3.5002      0.00000
     28       3.5161      0.00000

 k-point    54 :      -0.2500    0.1875    0.0000
  band No.  band energies     occupation 
      1     -25.0979      2.00000
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     10     -11.3307      2.00000
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     16      -8.1191      2.00000
     17      -5.0947      2.00000
     18      -4.5547      2.00000
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     20      -3.7406      2.00000
     21       1.0742      0.00000
     22       1.1790      0.00000
     23       2.2258      0.00000
     24       2.4309      0.00000
     25       2.6621      0.00000
     26       3.1027      0.00000
     27       3.2107      0.00000
     28       3.2690      0.00000

 k-point    55 :      -0.1875    0.1875    0.0000
  band No.  band energies     occupation 
      1     -25.2837      2.00000
      2     -22.2144      2.00000
      3     -21.3586      2.00000
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     10     -11.8077      2.00000
     11     -11.0800      2.00000
     12      -9.9289      2.00000
     13      -9.7217      2.00000
     14      -9.4033      2.00000
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     16      -7.9118      2.00000
     17      -5.1720      2.00000
     18      -4.3567      2.00000
     19      -4.2230      2.00000
     20      -3.5778      2.00000
     21       0.8836      0.00000
     22       0.9725      0.00000
     23       1.9728      0.00000
     24       2.1822      0.00000
     25       2.4384      0.00000
     26       2.9263      0.00000
     27       2.9836      0.00000
     28       3.1076      0.00000

 k-point    56 :      -0.1250    0.1875    0.0000
  band No.  band energies     occupation 
      1     -25.4168      2.00000
      2     -22.3295      2.00000
      3     -20.8462      2.00000
      4     -19.8294      2.00000
      5     -16.7038      2.00000
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     10     -12.2086      2.00000
     11     -10.9890      2.00000
     12      -9.9938      2.00000
     13      -9.8979      2.00000
     14      -9.2769      2.00000
     15      -8.9772      2.00000
     16      -7.7542      2.00000
     17      -5.2172      2.00000
     18      -4.2182      2.00000
     19      -4.0380      2.00000
     20      -3.4502      2.00000
     21       0.7538      0.00000
     22       0.8288      0.00000
     23       1.7923      0.00000
     24       2.0049      0.00000
     25       2.2812      0.00000
     26       2.7648      0.00000
     27       2.8157      0.00000
     28       2.8820      0.00000

 k-point    57 :      -0.0625    0.1875    0.0000
  band No.  band energies     occupation 
      1     -25.4969      2.00000
      2     -22.3991      2.00000
      3     -20.4400      2.00000
      4     -19.7975      2.00000
      5     -16.9979      2.00000
      6     -16.4954      2.00000
      7     -13.9762      2.00000
      8     -13.2620      2.00000
      9     -13.1017      2.00000
     10     -12.4693      2.00000
     11     -10.9553      2.00000
     12     -10.2343      2.00000
     13      -9.8605      2.00000
     14      -9.1682      2.00000
     15      -8.9136      2.00000
     16      -7.6597      2.00000
     17      -5.2375      2.00000
     18      -4.1427      2.00000
     19      -3.9145      2.00000
     20      -3.3692      2.00000
     21       0.6797      0.00000
     22       0.7438      0.00000
     23       1.6841      0.00000
     24       1.8990      0.00000
     25       2.1873      0.00000
     26       2.6598      0.00000
     27       2.7005      0.00000
     28       2.7066      0.00000

 k-point    58 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.3747      2.00000
      2     -22.8542      2.00000
      3     -20.1615      2.00000
      4     -19.5384      2.00000
      5     -17.1353      2.00000
      6     -16.6883      2.00000
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      8     -13.4028      2.00000
      9     -13.4005      2.00000
     10     -12.4129      2.00000
     11     -10.9709      2.00000
     12     -10.0199      2.00000
     13      -9.8448      2.00000
     14      -9.1327      2.00000
     15      -8.9892      2.00000
     16      -7.6200      2.00000
     17      -5.2960      2.00000
     18      -4.1751      2.00000
     19      -4.0029      2.00000
     20      -3.4707      2.00000
     21       0.8021      0.00000
     22       0.8506      0.00000
     23       1.8622      0.00000
     24       2.0766      0.00000
     25       2.3041      0.00000
     26       2.6887      0.00000
     27       2.8095      0.00000
     28       2.8513      0.00000

 k-point    59 :       0.0625    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.3480      2.00000
      2     -22.8301      2.00000
      3     -20.3245      2.00000
      4     -19.5668      2.00000
      5     -16.9562      2.00000
      6     -16.7504      2.00000
      7     -13.5501      2.00000
      8     -13.3655      2.00000
      9     -13.3601      2.00000
     10     -12.3421      2.00000
     11     -11.0010      2.00000
     12      -9.9382      2.00000
     13      -9.8542      2.00000
     14      -9.1399      2.00000
     15      -9.0181      2.00000
     16      -7.6446      2.00000
     17      -5.2969      2.00000
     18      -4.1966      2.00000
     19      -4.0458      2.00000
     20      -3.5007      2.00000
     21       0.8271      0.00000
     22       0.8778      0.00000
     23       1.8981      0.00000
     24       2.1120      0.00000
     25       2.3336      0.00000
     26       2.7518      0.00000
     27       2.8404      0.00000
     28       2.8862      0.00000

 k-point    60 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.2682      2.00000
      2     -22.7579      2.00000
      3     -20.7256      2.00000
      4     -19.6579      2.00000
      5     -16.8886      2.00000
      6     -16.5102      2.00000
      7     -13.8649      2.00000
      8     -13.2370      2.00000
      9     -13.0515      2.00000
     10     -12.1623      2.00000
     11     -11.1012      2.00000
     12      -9.8678      2.00000
     13      -9.7369      2.00000
     14      -9.1554      2.00000
     15      -9.0947      2.00000
     16      -7.7254      2.00000
     17      -5.2940      2.00000
     18      -4.2662      2.00000
     19      -4.1669      2.00000
     20      -3.5876      2.00000
     21       0.9042      0.00000
     22       0.9593      0.00000
     23       2.0056      0.00000
     24       2.2184      0.00000
     25       2.4215      0.00000
     26       2.9116      0.00000
     27       2.9266      0.00000
     28       2.9952      0.00000

 k-point    61 :       0.1875    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.1355      2.00000
      2     -22.6382      2.00000
      3     -21.2326      2.00000
      4     -19.8232      2.00000
      5     -17.0120      2.00000
      6     -15.9407      2.00000
      7     -14.2736      2.00000
      8     -13.0286      2.00000
      9     -12.6591      2.00000
     10     -11.8822      2.00000
     11     -11.2859      2.00000
     12      -9.8564      2.00000
     13      -9.5552      2.00000
     14      -9.1728      2.00000
     15      -9.1489      2.00000
     16      -7.8728      2.00000
     17      -5.2737      2.00000
     18      -4.3956      2.00000
     19      -4.3456      2.00000
     20      -3.7232      2.00000
     21       1.0381      0.00000
     22       1.0958      0.00000
     23       2.1845      0.00000
     24       2.3963      0.00000
     25       2.5670      0.00000
     26       3.0538      0.00000
     27       3.0785      0.00000
     28       3.2125      0.00000

 k-point    62 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.9504      2.00000
      2     -22.4725      2.00000
      3     -21.7693      2.00000
      4     -20.0653      2.00000
      5     -17.0568      2.00000
      6     -15.3400      2.00000
      7     -14.7162      2.00000
      8     -12.7398      2.00000
      9     -12.2985      2.00000
     10     -11.5412      2.00000
     11     -11.4832      2.00000
     12      -9.8065      2.00000
     13      -9.6087      2.00000
     14      -9.2000      2.00000
     15      -9.0236      2.00000
     16      -8.0839      2.00000
     17      -5.2247      2.00000
     18      -4.5902      2.00000
     19      -4.5524      2.00000
     20      -3.8945      2.00000
     21       1.2329      0.00000
     22       1.2911      0.00000
     23       2.4345      0.00000
     24       2.6450      0.00000
     25       2.7746      0.00000
     26       3.1124      0.00000
     27       3.2399      0.00000
     28       3.4222      0.00000

 k-point    63 :       0.3125    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.7135      2.00000
      2     -22.2993      2.00000
      3     -22.2624      2.00000
      4     -20.3694      2.00000
      5     -17.0019      2.00000
      6     -15.1602      2.00000
      7     -14.7601      2.00000
      8     -12.4451      2.00000
      9     -11.9876      2.00000
     10     -11.7685      2.00000
     11     -11.0394      2.00000
     12      -9.7642      2.00000
     13      -9.7488      2.00000
     14      -9.2469      2.00000
     15      -8.8649      2.00000
     16      -8.3336      2.00000
     17      -5.1423      2.00000
     18      -4.8125      2.00000
     19      -4.7736      2.00000
     20      -4.0874      2.00000
     21       1.4894      0.00000
     22       1.5511      0.00000
     23       2.7558      0.00000
     24       2.9260      0.00000
     25       3.0226      0.00000
     26       3.0533      0.00000
     27       3.4970      0.00000
     28       3.7033      0.00000

 k-point    64 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.4258      2.00000
      2     -22.8045      2.00000
      3     -22.0110      2.00000
      4     -20.7094      2.00000
      5     -16.8527      2.00000
      6     -15.5857      2.00000
      7     -14.2246      2.00000
      8     -12.5071      2.00000
      9     -11.6930      2.00000
     10     -11.5947      2.00000
     11     -10.7711      2.00000
     12      -9.8081      2.00000
     13      -9.7753      2.00000
     14      -9.2570      2.00000
     15      -8.8132      2.00000
     16      -8.5791      2.00000
     17      -5.0260      2.00000
     18      -5.0142      2.00000
     19      -4.9794      2.00000
     20      -4.2907      2.00000
     21       1.8024      0.00000
     22       1.8783      0.00000
     23       2.8501      0.00000
     24       3.1466      0.00000
     25       3.3676      0.00000
     26       3.3877      0.00000
     27       3.5992      0.00000
     28       3.7781      0.00000

 k-point    65 :       0.4375    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.0888      2.00000
      2     -23.2748      2.00000
      3     -21.7222      2.00000
      4     -21.0602      2.00000
      5     -16.6237      2.00000
      6     -15.9788      2.00000
      7     -13.7346      2.00000
      8     -12.8612      2.00000
      9     -11.3975      2.00000
     10     -11.1047      2.00000
     11     -10.8544      2.00000
     12     -10.1082      2.00000
     13      -9.5010      2.00000
     14      -9.1503      2.00000
     15      -8.9123      2.00000
     16      -8.7926      2.00000
     17      -5.1520      2.00000
     18      -5.1286      2.00000
     19      -4.8756      2.00000
     20      -4.4967      2.00000
     21       2.1598      0.00000
     22       2.2679      0.00000
     23       2.7830      0.00000
     24       3.1661      0.00000
     25       3.4076      0.00000
     26       3.6090      0.00000
     27       3.7781      0.00000
     28       3.8389      0.00000

 k-point    66 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -23.7046      2.00000
      2     -23.7038      2.00000
      3     -21.4024      2.00000
      4     -21.4021      2.00000
      5     -16.3291      2.00000
      6     -16.3277      2.00000
      7     -13.2820      2.00000
      8     -13.2804      2.00000
      9     -11.1067      2.00000
     10     -11.1054      2.00000
     11     -10.5747      2.00000
     12     -10.5735      2.00000
     13      -9.1606      2.00000
     14      -9.1591      2.00000
     15      -8.9829      2.00000
     16      -8.9817      2.00000
     17      -5.1939      2.00000
     18      -5.1901      2.00000
     19      -4.6967      2.00000
     20      -4.6948      2.00000
     21       2.5313      0.00000
     22       2.5325      0.00000
     23       2.7064      0.00000
     24       2.7075      0.00000
     25       3.4512      0.00000
     26       3.4519      0.00000
     27       4.0888      0.00000
     28       4.0894      0.00000

 k-point    67 :      -0.4375    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.0888      2.00000
      2     -23.2748      2.00000
      3     -21.7222      2.00000
      4     -21.0602      2.00000
      5     -16.6233      2.00000
      6     -15.9793      2.00000
      7     -13.7344      2.00000
      8     -12.8617      2.00000
      9     -11.3974      2.00000
     10     -11.1048      2.00000
     11     -10.8546      2.00000
     12     -10.1076      2.00000
     13      -9.4996      2.00000
     14      -9.1500      2.00000
     15      -8.9134      2.00000
     16      -8.7933      2.00000
     17      -5.1509      2.00000
     18      -5.1296      2.00000
     19      -4.8768      2.00000
     20      -4.4956      2.00000
     21       2.1596      0.00000
     22       2.2677      0.00000
     23       2.7828      0.00000
     24       3.1664      0.00000
     25       3.4079      0.00000
     26       3.6089      0.00000
     27       3.7771      0.00000
     28       3.8448      0.00000

 k-point    68 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.4258      2.00000
      2     -22.8045      2.00000
      3     -22.0110      2.00000
      4     -20.7095      2.00000
      5     -16.8523      2.00000
      6     -15.5863      2.00000
      7     -14.2244      2.00000
      8     -12.5079      2.00000
      9     -11.6930      2.00000
     10     -11.5944      2.00000
     11     -10.7710      2.00000
     12      -9.8068      2.00000
     13      -9.7741      2.00000
     14      -9.2573      2.00000
     15      -8.8142      2.00000
     16      -8.5798      2.00000
     17      -5.0272      2.00000
     18      -5.0129      2.00000
     19      -4.9804      2.00000
     20      -4.2897      2.00000
     21       1.8021      0.00000
     22       1.8782      0.00000
     23       2.8499      0.00000
     24       3.1466      0.00000
     25       3.3676      0.00000
     26       3.3874      0.00000
     27       3.5998      0.00000
     28       3.7782      0.00000

 k-point    69 :      -0.3125    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.7135      2.00000
      2     -22.2993      2.00000
      3     -22.2624      2.00000
      4     -20.3694      2.00000
      5     -17.0015      2.00000
      6     -15.1609      2.00000
      7     -14.7600      2.00000
      8     -12.4458      2.00000
      9     -11.9878      2.00000
     10     -11.7684      2.00000
     11     -11.0384      2.00000
     12      -9.7637      2.00000
     13      -9.7470      2.00000
     14      -9.2478      2.00000
     15      -8.8656      2.00000
     16      -8.3343      2.00000
     17      -5.1436      2.00000
     18      -4.8114      2.00000
     19      -4.7744      2.00000
     20      -4.0864      2.00000
     21       1.4891      0.00000
     22       1.5510      0.00000
     23       2.7558      0.00000
     24       2.9257      0.00000
     25       3.0226      0.00000
     26       3.0531      0.00000
     27       3.4972      0.00000
     28       3.7025      0.00000

 k-point    70 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.9504      2.00000
      2     -22.4725      2.00000
      3     -21.7693      2.00000
      4     -20.0654      2.00000
      5     -17.0565      2.00000
      6     -15.3400      2.00000
      7     -14.7170      2.00000
      8     -12.7402      2.00000
      9     -12.2990      2.00000
     10     -11.5415      2.00000
     11     -11.4815      2.00000
     12      -9.8046      2.00000
     13      -9.6088      2.00000
     14      -9.2010      2.00000
     15      -9.0239      2.00000
     16      -8.0844      2.00000
     17      -5.2259      2.00000
     18      -4.5898      2.00000
     19      -4.5525      2.00000
     20      -3.8937      2.00000
     21       1.2327      0.00000
     22       1.2910      0.00000
     23       2.4345      0.00000
     24       2.6449      0.00000
     25       2.7744      0.00000
     26       3.1119      0.00000
     27       3.2406      0.00000
     28       3.4061      0.00000

 k-point    71 :      -0.1875    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.1355      2.00000
      2     -22.6382      2.00000
      3     -21.2326      2.00000
      4     -19.8233      2.00000
      5     -17.0116      2.00000
      6     -15.9407      2.00000
      7     -14.2746      2.00000
      8     -13.0288      2.00000
      9     -12.6598      2.00000
     10     -11.8800      2.00000
     11     -11.2864      2.00000
     12      -9.8547      2.00000
     13      -9.5563      2.00000
     14      -9.1737      2.00000
     15      -9.1483      2.00000
     16      -7.8731      2.00000
     17      -5.2748      2.00000
     18      -4.3960      2.00000
     19      -4.3450      2.00000
     20      -3.7225      2.00000
     21       1.0379      0.00000
     22       1.0957      0.00000
     23       2.1845      0.00000
     24       2.3962      0.00000
     25       2.5669      0.00000
     26       3.0543      0.00000
     27       3.0780      0.00000
     28       3.2114      0.00000

 k-point    72 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.2682      2.00000
      2     -22.7579      2.00000
      3     -20.7256      2.00000
      4     -19.6580      2.00000
      5     -16.8883      2.00000
      6     -16.5102      2.00000
      7     -13.8660      2.00000
      8     -13.2371      2.00000
      9     -13.0521      2.00000
     10     -12.1602      2.00000
     11     -11.1017      2.00000
     12      -9.8664      2.00000
     13      -9.7379      2.00000
     14      -9.1561      2.00000
     15      -9.0941      2.00000
     16      -7.7256      2.00000
     17      -5.2948      2.00000
     18      -4.2666      2.00000
     19      -4.1663      2.00000
     20      -3.5872      2.00000
     21       0.9040      0.00000
     22       0.9592      0.00000
     23       2.0056      0.00000
     24       2.2184      0.00000
     25       2.4214      0.00000
     26       2.9117      0.00000
     27       2.9269      0.00000
     28       2.9956      0.00000

 k-point    73 :      -0.0625    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.3480      2.00000
      2     -22.8301      2.00000
      3     -20.3245      2.00000
      4     -19.5668      2.00000
      5     -16.9562      2.00000
      6     -16.7503      2.00000
      7     -13.5512      2.00000
      8     -13.3656      2.00000
      9     -13.3600      2.00000
     10     -12.3406      2.00000
     11     -11.0013      2.00000
     12      -9.9388      2.00000
     13      -9.8534      2.00000
     14      -9.1403      2.00000
     15      -9.0178      2.00000
     16      -7.6447      2.00000
     17      -5.2973      2.00000
     18      -4.1968      2.00000
     19      -4.0455      2.00000
     20      -3.5005      2.00000
     21       0.8271      0.00000
     22       0.8778      0.00000
     23       1.8981      0.00000
     24       2.1120      0.00000
     25       2.3336      0.00000
     26       2.7520      0.00000
     27       2.8405      0.00000
     28       2.8859      0.00000

 k-point    74 :       0.0000    0.3125    0.0000
  band No.  band energies     occupation 
      1     -25.1845      2.00000
      2     -23.2728      2.00000
      3     -20.0221      2.00000
      4     -19.3842      2.00000
      5     -17.0856      2.00000
      6     -16.8880      2.00000
      7     -13.6897      2.00000
      8     -13.6495      2.00000
      9     -12.9854      2.00000
     10     -12.1076      2.00000
     11     -11.0658      2.00000
     12      -9.9053      2.00000
     13      -9.7668      2.00000
     14      -9.3676      2.00000
     15      -8.8052      2.00000
     16      -7.6445      2.00000
     17      -5.3058      2.00000
     18      -4.2626      2.00000
     19      -4.1469      2.00000
     20      -3.6242      2.00000
     21       0.9994      0.00000
     22       1.0452      0.00000
     23       2.1377      0.00000
     24       2.3503      0.00000
     25       2.4969      0.00000
     26       2.7689      0.00000
     27       2.9807      0.00000
     28       3.1332      0.00000

 k-point    75 :       0.0625    0.3125    0.0000
  band No.  band energies     occupation 
      1     -25.1580      2.00000
      2     -23.2481      2.00000
      3     -20.1815      2.00000
      4     -19.4403      2.00000
      5     -16.9194      2.00000
      6     -16.9147      2.00000
      7     -13.5992      2.00000
      8     -13.5614      2.00000
      9     -13.1177      2.00000
     10     -12.0428      2.00000
     11     -11.1229      2.00000
     12      -9.9005      2.00000
     13      -9.7021      2.00000
     14      -9.3597      2.00000
     15      -8.8196      2.00000
     16      -7.6618      2.00000
     17      -5.3142      2.00000
     18      -4.2859      2.00000
     19      -4.1863      2.00000
     20      -3.6560      2.00000
     21       1.0256      0.00000
     22       1.0716      0.00000
     23       2.1733      0.00000
     24       2.3860      0.00000
     25       2.5254      0.00000
     26       2.8223      0.00000
     27       3.0058      0.00000
     28       3.1308      0.00000

 k-point    76 :       0.1250    0.3125    0.0000
  band No.  band energies     occupation 
      1     -25.0786      2.00000
      2     -23.1739      2.00000
      3     -20.5752      2.00000
      4     -19.6071      2.00000
      5     -16.9606      2.00000
      6     -16.5095      2.00000
      7     -13.4460      2.00000
      8     -13.4381      2.00000
      9     -13.2164      2.00000
     10     -11.8951      2.00000
     11     -11.2913      2.00000
     12      -9.8767      2.00000
     13      -9.5528      2.00000
     14      -9.3378      2.00000
     15      -8.8520      2.00000
     16      -7.7247      2.00000
     17      -5.3324      2.00000
     18      -4.3645      2.00000
     19      -4.2918      2.00000
     20      -3.7476      2.00000
     21       1.1057      0.00000
     22       1.1503      0.00000
     23       2.2795      0.00000
     24       2.4932      0.00000
     25       2.6091      0.00000
     26       2.9555      0.00000
     27       3.0418      0.00000
     28       3.1718      0.00000

 k-point    77 :       0.1875    0.3125    0.0000
  band No.  band energies     occupation 
      1     -24.9465      2.00000
      2     -23.0509      2.00000
      3     -21.0744      2.00000
      4     -19.8740      2.00000
      5     -16.9665      2.00000
      6     -15.9966      2.00000
      7     -13.8468      2.00000
      8     -13.1864      2.00000
      9     -12.7426      2.00000
     10     -11.6978      2.00000
     11     -11.5532      2.00000
     12      -9.8237      2.00000
     13      -9.4366      2.00000
     14      -9.3060      2.00000
     15      -8.8572      2.00000
     16      -7.8535      2.00000
     17      -5.3435      2.00000
     18      -4.5177      2.00000
     19      -4.4322      2.00000
     20      -3.8891      2.00000
     21       1.2437      0.00000
     22       1.2807      0.00000
     23       2.4549      0.00000
     24       2.6718      0.00000
     25       2.7418      0.00000
     26       3.0702      0.00000
     27       3.0710      0.00000
     28       3.3226      0.00000

 k-point    78 :       0.2500    0.3125    0.0000
  band No.  band energies     occupation 
      1     -24.7622      2.00000
      2     -22.8800      2.00000
      3     -21.6044      2.00000
      4     -20.2156      2.00000
      5     -16.8999      2.00000
      6     -15.4686      2.00000
      7     -14.2903      2.00000
      8     -12.8326      2.00000
      9     -12.2340      2.00000
     10     -11.8653      2.00000
     11     -11.4358      2.00000
     12      -9.7471      2.00000
     13      -9.4660      2.00000
     14      -9.2737      2.00000
     15      -8.7888      2.00000
     16      -8.0572      2.00000
     17      -5.3319      2.00000
     18      -4.7214      2.00000
     19      -4.6089      2.00000
     20      -4.0665      2.00000
     21       1.4426      0.00000
     22       1.4653      0.00000
     23       2.6964      0.00000
     24       2.9157      0.00000
     25       2.9231      0.00000
     26       3.0421      0.00000
     27       3.1944      0.00000
     28       3.5504      0.00000

 k-point    79 :       0.3125    0.3125    0.0000
  band No.  band energies     occupation 
      1     -24.5264      2.00000
      2     -22.6626      2.00000
      3     -22.1289      2.00000
      4     -20.5995      2.00000
      5     -16.7568      2.00000
      6     -14.9664      2.00000
      7     -14.7381      2.00000
      8     -12.5624      2.00000
      9     -12.0306      2.00000
     10     -11.7823      2.00000
     11     -11.0902      2.00000
     12      -9.6821      2.00000
     13      -9.5960      2.00000
     14      -9.2483      2.00000
     15      -8.7238      2.00000
     16      -8.3196      2.00000
     17      -5.2875      2.00000
     18      -4.9323      2.00000
     19      -4.8203      2.00000
     20      -4.2661      2.00000
     21       1.7012      0.00000
     22       1.7113      0.00000
     23       2.9059      0.00000
     24       2.9995      0.00000
     25       3.1803      0.00000
     26       3.2531      0.00000
     27       3.4295      0.00000
     28       3.8273      0.00000

 k-point    80 :       0.3750    0.3125    0.0000
  band No.  band energies     occupation 
      1     -24.2403      2.00000
      2     -22.6296      2.00000
      3     -22.4010      2.00000
      4     -20.9973      2.00000
      5     -16.5444      2.00000
      6     -15.1715      2.00000
      7     -14.4984      2.00000
      8     -12.8119      2.00000
      9     -11.6208      2.00000
     10     -11.4193      2.00000
     11     -10.7509      2.00000
     12      -9.7286      2.00000
     13      -9.6872      2.00000
     14      -9.2047      2.00000
     15      -8.7573      2.00000
     16      -8.5898      2.00000
     17      -5.2032      2.00000
     18      -5.1145      2.00000
     19      -5.0309      2.00000
     20      -4.4783      2.00000
     21       2.0135      0.00000
     22       2.0242      0.00000
     23       2.8614      0.00000
     24       3.3438      0.00000
     25       3.4947      0.00000
     26       3.6428      0.00000
     27       3.6829      0.00000
     28       3.9408      0.00000

 k-point    81 :       0.4375    0.3125    0.0000
  band No.  band energies     occupation 
      1     -23.9051      2.00000
      2     -23.0963      2.00000
      3     -22.0982      2.00000
      4     -21.3884      2.00000
      5     -16.2718      2.00000
      6     -15.5775      2.00000
      7     -14.0558      2.00000
      8     -13.2085      2.00000
      9     -11.1102      2.00000
     10     -11.0419      2.00000
     11     -10.6665      2.00000
     12     -10.0024      2.00000
     13      -9.5434      2.00000
     14      -9.1044      2.00000
     15      -8.9276      2.00000
     16      -8.8059      2.00000
     17      -5.2347      2.00000
     18      -5.1911      2.00000
     19      -5.0726      2.00000
     20      -4.6940      2.00000
     21       2.3680      0.00000
     22       2.3995      0.00000
     23       2.9108      0.00000
     24       3.2423      0.00000
     25       3.5560      0.00000
     26       3.8223      0.00000
     27       3.9833      0.00000
     28       4.0189      0.00000

 k-point    82 :       0.5000    0.3125    0.0000
  band No.  band energies     occupation 
      1     -23.5232      2.00000
      2     -23.5224      2.00000
      3     -21.7586      2.00000
      4     -21.7584      2.00000
      5     -15.9474      2.00000
      6     -15.9465      2.00000
      7     -13.6280      2.00000
      8     -13.6267      2.00000
      9     -10.8420      2.00000
     10     -10.8406      2.00000
     11     -10.4732      2.00000
     12     -10.4720      2.00000
     13      -9.2204      2.00000
     14      -9.2188      2.00000
     15      -8.9688      2.00000
     16      -8.9676      2.00000
     17      -5.2655      2.00000
     18      -5.2621      2.00000
     19      -4.8991      2.00000
     20      -4.8976      2.00000
     21       2.7337      0.00000
     22       2.7353      0.00000
     23       2.8202      0.00000
     24       2.8209      0.00000
     25       3.5942      0.00000
     26       3.5947      0.00000
     27       4.1956      0.00000
     28       4.1964      0.00000

 k-point    83 :      -0.4375    0.3125    0.0000
  band No.  band energies     occupation 
      1     -23.9051      2.00000
      2     -23.0963      2.00000
      3     -22.0982      2.00000
      4     -21.3884      2.00000
      5     -16.2715      2.00000
      6     -15.5779      2.00000
      7     -14.0556      2.00000
      8     -13.2088      2.00000
      9     -11.1104      2.00000
     10     -11.0420      2.00000
     11     -10.6663      2.00000
     12     -10.0019      2.00000
     13      -9.5420      2.00000
     14      -9.1040      2.00000
     15      -8.9287      2.00000
     16      -8.8067      2.00000
     17      -5.2325      2.00000
     18      -5.1932      2.00000
     19      -5.0739      2.00000
     20      -4.6928      2.00000
     21       2.3679      0.00000
     22       2.3994      0.00000
     23       2.9105      0.00000
     24       3.2426      0.00000
     25       3.5561      0.00000
     26       3.8222      0.00000
     27       3.9831      0.00000
     28       4.0190      0.00000

 k-point    84 :      -0.3750    0.3125    0.0000
  band No.  band energies     occupation 
      1     -24.2403      2.00000
      2     -22.6296      2.00000
      3     -22.4010      2.00000
      4     -20.9974      2.00000
      5     -16.5441      2.00000
      6     -15.1720      2.00000
      7     -14.4983      2.00000
      8     -12.8123      2.00000
      9     -11.6207      2.00000
     10     -11.4198      2.00000
     11     -10.7500      2.00000
     12      -9.7276      2.00000
     13      -9.6864      2.00000
     14      -9.2049      2.00000
     15      -8.7582      2.00000
     16      -8.5905      2.00000
     17      -5.2046      2.00000
     18      -5.1126      2.00000
     19      -5.0326      2.00000
     20      -4.4772      2.00000
     21       2.0132      0.00000
     22       2.0241      0.00000
     23       2.8612      0.00000
     24       3.3437      0.00000
     25       3.4948      0.00000
     26       3.6428      0.00000
     27       3.6830      0.00000
     28       3.9406      0.00000

 k-point    85 :      -0.3125    0.3125    0.0000
  band No.  band energies     occupation 
      1     -24.5264      2.00000
      2     -22.6626      2.00000
      3     -22.1289      2.00000
      4     -20.5995      2.00000
      5     -16.7564      2.00000
      6     -14.9663      2.00000
      7     -14.7387      2.00000
      8     -12.5632      2.00000
      9     -12.0303      2.00000
     10     -11.7831      2.00000
     11     -11.0884      2.00000
     12      -9.6805      2.00000
     13      -9.5958      2.00000
     14      -9.2493      2.00000
     15      -8.7243      2.00000
     16      -8.3202      2.00000
     17      -5.2889      2.00000
     18      -4.9307      2.00000
     19      -4.8216      2.00000
     20      -4.2651      2.00000
     21       1.7009      0.00000
     22       1.7113      0.00000
     23       2.9057      0.00000
     24       2.9995      0.00000
     25       3.1804      0.00000
     26       3.2531      0.00000
     27       3.4287      0.00000
     28       3.8263      0.00000

 k-point    86 :      -0.2500    0.3125    0.0000
  band No.  band energies     occupation 
      1     -24.7622      2.00000
      2     -22.8800      2.00000
      3     -21.6044      2.00000
      4     -20.2156      2.00000
      5     -16.8996      2.00000
      6     -15.4686      2.00000
      7     -14.2910      2.00000
      8     -12.8330      2.00000
      9     -12.2349      2.00000
     10     -11.8654      2.00000
     11     -11.4336      2.00000
     12      -9.7453      2.00000
     13      -9.4663      2.00000
     14      -9.2749      2.00000
     15      -8.7889      2.00000
     16      -8.0576      2.00000
     17      -5.3332      2.00000
     18      -4.7201      2.00000
     19      -4.6099      2.00000
     20      -4.0656      2.00000
     21       1.4423      0.00000
     22       1.4652      0.00000
     23       2.6964      0.00000
     24       2.9155      0.00000
     25       2.9232      0.00000
     26       3.0420      0.00000
     27       3.1939      0.00000
     28       3.5494      0.00000

 k-point    87 :      -0.1875    0.3125    0.0000
  band No.  band energies     occupation 
      1     -24.9465      2.00000
      2     -23.0509      2.00000
      3     -21.0744      2.00000
      4     -19.8741      2.00000
      5     -16.9662      2.00000
      6     -15.9966      2.00000
      7     -13.8476      2.00000
      8     -13.1865      2.00000
      9     -12.7433      2.00000
     10     -11.6956      2.00000
     11     -11.5535      2.00000
     12      -9.8219      2.00000
     13      -9.4377      2.00000
     14      -9.3072      2.00000
     15      -8.8567      2.00000
     16      -7.8537      2.00000
     17      -5.3447      2.00000
     18      -4.5167      2.00000
     19      -4.4330      2.00000
     20      -3.8884      2.00000
     21       1.2435      0.00000
     22       1.2807      0.00000
     23       2.4549      0.00000
     24       2.6717      0.00000
     25       2.7418      0.00000
     26       3.0702      0.00000
     27       3.0709      0.00000
     28       3.3216      0.00000

 k-point    88 :      -0.1250    0.3125    0.0000
  band No.  band energies     occupation 
      1     -25.0786      2.00000
      2     -23.1739      2.00000
      3     -20.5751      2.00000
      4     -19.6072      2.00000
      5     -16.9604      2.00000
      6     -16.5095      2.00000
      7     -13.4460      2.00000
      8     -13.4392      2.00000
      9     -13.2168      2.00000
     10     -11.8931      2.00000
     11     -11.2916      2.00000
     12      -9.8751      2.00000
     13      -9.5538      2.00000
     14      -9.3389      2.00000
     15      -8.8514      2.00000
     16      -7.7249      2.00000
     17      -5.3332      2.00000
     18      -4.3641      2.00000
     19      -4.2920      2.00000
     20      -3.7471      2.00000
     21       1.1056      0.00000
     22       1.1503      0.00000
     23       2.2795      0.00000
     24       2.4932      0.00000
     25       2.6090      0.00000
     26       2.9556      0.00000
     27       3.0423      0.00000
     28       3.1709      0.00000

 k-point    89 :      -0.0625    0.3125    0.0000
  band No.  band energies     occupation 
      1     -25.1580      2.00000
      2     -23.2480      2.00000
      3     -20.1815      2.00000
      4     -19.4403      2.00000
      5     -16.9193      2.00000
      6     -16.9146      2.00000
      7     -13.5992      2.00000
      8     -13.5616      2.00000
      9     -13.1185      2.00000
     10     -12.0414      2.00000
     11     -11.1232      2.00000
     12      -9.8995      2.00000
     13      -9.7027      2.00000
     14      -9.3604      2.00000
     15      -8.8193      2.00000
     16      -7.6619      2.00000
     17      -5.3146      2.00000
     18      -4.2859      2.00000
     19      -4.1862      2.00000
     20      -3.6557      2.00000
     21       1.0255      0.00000
     22       1.0716      0.00000
     23       2.1733      0.00000
     24       2.3860      0.00000
     25       2.5253      0.00000
     26       2.8224      0.00000
     27       3.0060      0.00000
     28       3.1307      0.00000

 k-point    90 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.9544      2.00000
      2     -23.6702      2.00000
      3     -19.8627      2.00000
      4     -19.3424      2.00000
      5     -17.0472      2.00000
      6     -16.9966      2.00000
      7     -13.8660      2.00000
      8     -13.8521      2.00000
      9     -12.5688      2.00000
     10     -11.7260      2.00000
     11     -11.2434      2.00000
     12     -10.1093      2.00000
     13      -9.5994      2.00000
     14      -9.4970      2.00000
     15      -8.5766      2.00000
     16      -7.7226      2.00000
     17      -5.2497      2.00000
     18      -4.4554      2.00000
     19      -4.1953      2.00000
     20      -3.7887      2.00000
     21       1.2468      0.00000
     22       1.3072      0.00000
     23       2.4609      0.00000
     24       2.6472      0.00000
     25       2.6652      0.00000
     26       2.7776      0.00000
     27       3.0498      0.00000
     28       3.3308      0.00000

 k-point    91 :       0.0625    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.9280      2.00000
      2     -23.6449      2.00000
      3     -20.0168      2.00000
      4     -19.4296      2.00000
      5     -16.9813      2.00000
      6     -16.8991      2.00000
      7     -13.7889      2.00000
      8     -13.7434      2.00000
      9     -12.7010      2.00000
     10     -11.6621      2.00000
     11     -11.3267      2.00000
     12     -10.0821      2.00000
     13      -9.5526      2.00000
     14      -9.4833      2.00000
     15      -8.5768      2.00000
     16      -7.7317      2.00000
     17      -5.2657      2.00000
     18      -4.4860      2.00000
     19      -4.2268      2.00000
     20      -3.8216      2.00000
     21       1.2741      0.00000
     22       1.3335      0.00000
     23       2.4947      0.00000
     24       2.6747      0.00000
     25       2.7029      0.00000
     26       2.8142      0.00000
     27       3.0632      0.00000
     28       3.3435      0.00000

 k-point    92 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.8490      2.00000
      2     -23.5693      2.00000
      3     -20.3994      2.00000
      4     -19.6716      2.00000
      5     -16.9282      2.00000
      6     -16.5387      2.00000
      7     -13.5976      2.00000
      8     -13.4074      2.00000
      9     -13.0165      2.00000
     10     -11.5520      2.00000
     11     -11.5235      2.00000
     12     -10.0121      2.00000
     13      -9.4478      2.00000
     14      -9.4441      2.00000
     15      -8.5756      2.00000
     16      -7.7725      2.00000
     17      -5.3062      2.00000
     18      -4.5779      2.00000
     19      -4.3146      2.00000
     20      -3.9157      2.00000
     21       1.3571      0.00000
     22       1.4114      0.00000
     23       2.5941      0.00000
     24       2.7557      0.00000
     25       2.8122      0.00000
     26       2.9048      0.00000
     27       3.0774      0.00000
     28       3.3565      0.00000

 k-point    93 :       0.1875    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.7177      2.00000
      2     -23.4437      2.00000
      3     -20.8876      2.00000
      4     -20.0227      2.00000
      5     -16.8261      2.00000
      6     -16.0970      2.00000
      7     -13.4304      2.00000
      8     -13.2792      2.00000
      9     -12.9106      2.00000
     10     -11.8691      2.00000
     11     -11.3539      2.00000
     12      -9.9192      2.00000
     13      -9.3862      2.00000
     14      -9.3596      2.00000
     15      -8.5694      2.00000
     16      -7.8740      2.00000
     17      -5.3527      2.00000
     18      -4.7262      2.00000
     19      -4.4472      2.00000
     20      -4.0600      2.00000
     21       1.4989      0.00000
     22       1.5384      0.00000
     23       2.7466      0.00000
     24       2.8799      0.00000
     25       2.9479      0.00000
     26       3.0179      0.00000
     27       3.0855      0.00000
     28       3.4552      0.00000

 k-point    94 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.5345      2.00000
      2     -23.2689      2.00000
      3     -21.4081      2.00000
      4     -20.4349      2.00000
      5     -16.6706      2.00000
      6     -15.6496      2.00000
      7     -13.8703      2.00000
      8     -12.8690      2.00000
      9     -12.3440      2.00000
     10     -12.2090      2.00000
     11     -11.1552      2.00000
     12      -9.8204      2.00000
     13      -9.3512      2.00000
     14      -9.3162      2.00000
     15      -8.5653      2.00000
     16      -8.0568      2.00000
     17      -5.3857      2.00000
     18      -4.9112      2.00000
     19      -4.6207      2.00000
     20      -4.2401      2.00000
     21       1.7009      0.00000
     22       1.7143      0.00000
     23       2.9010      0.00000
     24       2.9162      0.00000
     25       3.0603      0.00000
     26       3.2210      0.00000
     27       3.2595      0.00000
     28       3.6484      0.00000

 k-point    95 :       0.3125    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.3002      2.00000
      2     -23.0463      2.00000
      3     -21.9250      2.00000
      4     -20.8709      2.00000
      5     -16.4626      2.00000
      6     -15.2214      2.00000
      7     -14.3190      2.00000
      8     -12.7907      2.00000
      9     -12.1443      2.00000
     10     -11.7644      2.00000
     11     -10.9219      2.00000
     12      -9.7428      2.00000
     13      -9.4257      2.00000
     14      -9.2438      2.00000
     15      -8.5998      2.00000
     16      -8.3171      2.00000
     17      -5.3895      2.00000
     18      -5.0994      2.00000
     19      -4.8287      2.00000
     20      -4.4439      2.00000
     21       1.9470      0.00000
     22       1.9603      0.00000
     23       2.8445      0.00000
     24       3.0854      0.00000
     25       3.3334      0.00000
     26       3.4868      0.00000
     27       3.5824      0.00000
     28       3.8777      0.00000

 k-point    96 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.0160      2.00000
      2     -22.7773      2.00000
      3     -22.4196      2.00000
      4     -21.3056      2.00000
      5     -16.2051      2.00000
      6     -14.8101      2.00000
      7     -14.7569      2.00000
      8     -13.1658      2.00000
      9     -11.5756      2.00000
     10     -11.2482      2.00000
     11     -10.6665      2.00000
     12      -9.7491      2.00000
     13      -9.5229      2.00000
     14      -9.1727      2.00000
     15      -8.7216      2.00000
     16      -8.6115      2.00000
     17      -5.3479      2.00000
     18      -5.2538      2.00000
     19      -5.0448      2.00000
     20      -4.6627      2.00000
     21       2.2467      0.00000
     22       2.2693      0.00000
     23       2.8865      0.00000
     24       3.3535      0.00000
     25       3.6235      0.00000
     26       3.8145      0.00000
     27       3.9672      0.00000
     28       4.0161      0.00000

 k-point    97 :       0.4375    0.3750    0.0000
  band No.  band energies     occupation 
      1     -23.6833      2.00000
      2     -22.8815      2.00000
      3     -22.4645      2.00000
      4     -21.7227      2.00000
      5     -15.9014      2.00000
      6     -15.1717      2.00000
      7     -14.4045      2.00000
      8     -13.5809      2.00000
      9     -10.9557      2.00000
     10     -10.8534      2.00000
     11     -10.5033      2.00000
     12      -9.9495      2.00000
     13      -9.5004      2.00000
     14      -9.0943      2.00000
     15      -8.9521      2.00000
     16      -8.8512      2.00000
     17      -5.3396      2.00000
     18      -5.2472      2.00000
     19      -5.2258      2.00000
     20      -4.8845      2.00000
     21       2.6112      0.00000
     22       2.6197      0.00000
     23       3.0553      0.00000
     24       3.3845      0.00000
     25       3.7125      0.00000
     26       3.8449      0.00000
     27       4.1166      0.00000
     28       4.1344      0.00000

 k-point    98 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1     -23.3045      2.00000
      2     -23.3038      2.00000
      3     -22.1115      2.00000
      4     -22.1112      2.00000
      5     -15.5556      2.00000
      6     -15.5551      2.00000
      7     -13.9963      2.00000
      8     -13.9953      2.00000
      9     -10.5888      2.00000
     10     -10.5873      2.00000
     11     -10.3827      2.00000
     12     -10.3816      2.00000
     13      -9.2577      2.00000
     14      -9.2559      2.00000
     15      -8.9970      2.00000
     16      -8.9959      2.00000
     17      -5.3329      2.00000
     18      -5.3299      2.00000
     19      -5.0881      2.00000
     20      -5.0867      2.00000
     21       2.9797      0.00000
     22       2.9816      0.00000
     23       3.0162      0.00000
     24       3.0166      0.00000
     25       3.7212      0.00000
     26       3.7216      0.00000
     27       4.1588      0.00000
     28       4.1608      0.00000

 k-point    99 :      -0.4375    0.3750    0.0000
  band No.  band energies     occupation 
      1     -23.6833      2.00000
      2     -22.8815      2.00000
      3     -22.4645      2.00000
      4     -21.7227      2.00000
      5     -15.9012      2.00000
      6     -15.1721      2.00000
      7     -14.4044      2.00000
      8     -13.5811      2.00000
      9     -10.9557      2.00000
     10     -10.8543      2.00000
     11     -10.5021      2.00000
     12      -9.9493      2.00000
     13      -9.4995      2.00000
     14      -9.0937      2.00000
     15      -8.9531      2.00000
     16      -8.8520      2.00000
     17      -5.3379      2.00000
     18      -5.2486      2.00000
     19      -5.2273      2.00000
     20      -4.8832      2.00000
     21       2.6112      0.00000
     22       2.6196      0.00000
     23       3.0550      0.00000
     24       3.3847      0.00000
     25       3.7123      0.00000
     26       3.8448      0.00000
     27       4.1160      0.00000
     28       4.1348      0.00000

 k-point   100 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.0160      2.00000
      2     -22.7773      2.00000
      3     -22.4196      2.00000
      4     -21.3057      2.00000
      5     -16.2049      2.00000
      6     -14.8100      2.00000
      7     -14.7573      2.00000
      8     -13.1660      2.00000
      9     -11.5755      2.00000
     10     -11.2493      2.00000
     11     -10.6647      2.00000
     12      -9.7488      2.00000
     13      -9.5225      2.00000
     14      -9.1725      2.00000
     15      -8.7223      2.00000
     16      -8.6121      2.00000
     17      -5.3494      2.00000
     18      -5.2522      2.00000
     19      -5.0461      2.00000
     20      -4.6615      2.00000
     21       2.2468      0.00000
     22       2.2690      0.00000
     23       2.8863      0.00000
     24       3.3537      0.00000
     25       3.6226      0.00000
     26       3.8147      0.00000
     27       3.9673      0.00000
     28       4.0157      0.00000

 k-point   101 :      -0.3125    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.3002      2.00000
      2     -23.0462      2.00000
      3     -21.9250      2.00000
      4     -20.8709      2.00000
      5     -16.4624      2.00000
      6     -15.2214      2.00000
      7     -14.3195      2.00000
      8     -12.7911      2.00000
      9     -12.1441      2.00000
     10     -11.7653      2.00000
     11     -10.9199      2.00000
     12      -9.7423      2.00000
     13      -9.4258      2.00000
     14      -9.2441      2.00000
     15      -8.6002      2.00000
     16      -8.3175      2.00000
     17      -5.3910      2.00000
     18      -5.0980      2.00000
     19      -4.8298      2.00000
     20      -4.4429      2.00000
     21       1.9470      0.00000
     22       1.9600      0.00000
     23       2.8442      0.00000
     24       3.0857      0.00000
     25       3.3326      0.00000
     26       3.4864      0.00000
     27       3.5824      0.00000
     28       3.8786      0.00000

 k-point   102 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.5345      2.00000
      2     -23.2689      2.00000
      3     -21.4081      2.00000
      4     -20.4349      2.00000
      5     -16.6703      2.00000
      6     -15.6496      2.00000
      7     -13.8709      2.00000
      8     -12.8693      2.00000
      9     -12.3446      2.00000
     10     -12.2088      2.00000
     11     -11.1533      2.00000
     12      -9.8196      2.00000
     13      -9.3518      2.00000
     14      -9.3168      2.00000
     15      -8.5652      2.00000
     16      -8.0571      2.00000
     17      -5.3871      2.00000
     18      -4.9099      2.00000
     19      -4.6217      2.00000
     20      -4.2392      2.00000
     21       1.7006      0.00000
     22       1.7143      0.00000
     23       2.9015      0.00000
     24       2.9159      0.00000
     25       3.0600      0.00000
     26       3.2201      0.00000
     27       3.2596      0.00000
     28       3.6489      0.00000

 k-point   103 :      -0.1875    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.7177      2.00000
      2     -23.4437      2.00000
      3     -20.8875      2.00000
      4     -20.0228      2.00000
      5     -16.8259      2.00000
      6     -16.0970      2.00000
      7     -13.4310      2.00000
      8     -13.2793      2.00000
      9     -12.9111      2.00000
     10     -11.8691      2.00000
     11     -11.3521      2.00000
     12      -9.9184      2.00000
     13      -9.3869      2.00000
     14      -9.3605      2.00000
     15      -8.5690      2.00000
     16      -7.8742      2.00000
     17      -5.3539      2.00000
     18      -4.7252      2.00000
     19      -4.4480      2.00000
     20      -4.0593      2.00000
     21       1.4987      0.00000
     22       1.5384      0.00000
     23       2.7468      0.00000
     24       2.8801      0.00000
     25       2.9476      0.00000
     26       3.0180      0.00000
     27       3.0847      0.00000
     28       3.4554      0.00000

 k-point   104 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.8490      2.00000
      2     -23.5693      2.00000
      3     -20.3994      2.00000
      4     -19.6717      2.00000
      5     -16.9280      2.00000
      6     -16.5387      2.00000
      7     -13.5977      2.00000
      8     -13.4076      2.00000
      9     -13.0174      2.00000
     10     -11.5521      2.00000
     11     -11.5218      2.00000
     12     -10.0114      2.00000
     13      -9.4488      2.00000
     14      -9.4446      2.00000
     15      -8.5752      2.00000
     16      -7.7726      2.00000
     17      -5.3071      2.00000
     18      -4.5772      2.00000
     19      -4.3150      2.00000
     20      -3.9152      2.00000
     21       1.3569      0.00000
     22       1.4114      0.00000
     23       2.5941      0.00000
     24       2.7558      0.00000
     25       2.8121      0.00000
     26       2.9047      0.00000
     27       3.0773      0.00000
     28       3.3561      0.00000

 k-point   105 :      -0.0625    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.9280      2.00000
      2     -23.6449      2.00000
      3     -20.0168      2.00000
      4     -19.4296      2.00000
      5     -16.9812      2.00000
      6     -16.8991      2.00000
      7     -13.7889      2.00000
      8     -13.7435      2.00000
      9     -12.7018      2.00000
     10     -11.6609      2.00000
     11     -11.3268      2.00000
     12     -10.0816      2.00000
     13      -9.5532      2.00000
     14      -9.4836      2.00000
     15      -8.5766      2.00000
     16      -7.7317      2.00000
     17      -5.2661      2.00000
     18      -4.4857      2.00000
     19      -4.2270      2.00000
     20      -3.8213      2.00000
     21       1.2740      0.00000
     22       1.3335      0.00000
     23       2.4947      0.00000
     24       2.6747      0.00000
     25       2.7028      0.00000
     26       2.8142      0.00000
     27       3.0633      0.00000
     28       3.3428      0.00000

 k-point   106 :       0.0000    0.4375    0.0000
  band No.  band energies     occupation 
      1     -24.6856      2.00000
      2     -24.0407      2.00000
      3     -19.6935      2.00000
      4     -19.4024      2.00000
      5     -17.0309      2.00000
      6     -17.0285      2.00000
      7     -13.9872      2.00000
      8     -13.9841      2.00000
      9     -12.1734      2.00000
     10     -11.4970      2.00000
     11     -11.3054      2.00000
     12     -10.4581      2.00000
     13      -9.5206      2.00000
     14      -9.5146      2.00000
     15      -8.3217      2.00000
     16      -7.8675      2.00000
     17      -5.1199      2.00000
     18      -4.6941      2.00000
     19      -4.1666      2.00000
     20      -3.9470      2.00000
     21       1.5313      0.00000
     22       1.6131      0.00000
     23       2.3997      0.00000
     24       2.5371      0.00000
     25       2.9076      0.00000
     26       3.0963      0.00000
     27       3.2908      0.00000
     28       3.4742      0.00000

 k-point   107 :       0.0625    0.4375    0.0000
  band No.  band energies     occupation 
      1     -24.6595      2.00000
      2     -24.0151      2.00000
      3     -19.8396      2.00000
      4     -19.5166      2.00000
      5     -16.9741      2.00000
      6     -16.9049      2.00000
      7     -13.9053      2.00000
      8     -13.8761      2.00000
      9     -12.3018      2.00000
     10     -11.6016      2.00000
     11     -11.2434      2.00000
     12     -10.4127      2.00000
     13      -9.4967      2.00000
     14      -9.4864      2.00000
     15      -8.3151      2.00000
     16      -7.8681      2.00000
     17      -5.1426      2.00000
     18      -4.7247      2.00000
     19      -4.1976      2.00000
     20      -3.9800      2.00000
     21       1.5596      0.00000
     22       1.6405      0.00000
     23       2.4240      0.00000
     24       2.5658      0.00000
     25       2.9424      0.00000
     26       3.1308      0.00000
     27       3.3017      0.00000
     28       3.4700      0.00000

 k-point   108 :       0.1250    0.4375    0.0000
  band No.  band energies     occupation 
      1     -24.5810      2.00000
      2     -23.9383      2.00000
      3     -20.2056      2.00000
      4     -19.8174      2.00000
      5     -16.8295      2.00000
      6     -16.6067      2.00000
      7     -13.6705      2.00000
      8     -13.5630      2.00000
      9     -12.6102      2.00000
     10     -11.8681      2.00000
     11     -11.1105      2.00000
     12     -10.3089      2.00000
     13      -9.4458      2.00000
     14      -9.4078      2.00000
     15      -8.3036      2.00000
     16      -7.8853      2.00000
     17      -5.2036      2.00000
     18      -4.8123      2.00000
     19      -4.2857      2.00000
     20      -4.0741      2.00000
     21       1.6454      0.00000
     22       1.7211      0.00000
     23       2.4955      0.00000
     24       2.6408      0.00000
     25       3.0431      0.00000
     26       3.2324      0.00000
     27       3.2693      0.00000
     28       3.5014      0.00000

 k-point   109 :       0.1875    0.4375    0.0000
  band No.  band energies     occupation 
      1     -24.4507      2.00000
      2     -23.8107      2.00000
      3     -20.6775      2.00000
      4     -20.2270      2.00000
      5     -16.6348      2.00000
      6     -16.2451      2.00000
      7     -13.2935      2.00000
      8     -13.1410      2.00000
      9     -12.9577      2.00000
     10     -12.2206      2.00000
     11     -10.9542      2.00000
     12     -10.1857      2.00000
     13      -9.3746      2.00000
     14      -9.3284      2.00000
     15      -8.3106      2.00000
     16      -7.9534      2.00000
     17      -5.2849      2.00000
     18      -4.9459      2.00000
     19      -4.4203      2.00000
     20      -4.2174      2.00000
     21       1.7906      0.00000
     22       1.8501      0.00000
     23       2.6056      0.00000
     24       2.7214      0.00000
     25       3.1281      0.00000
     26       3.2676      0.00000
     27       3.3754      0.00000
     28       3.5146      0.00000

 k-point   110 :       0.2500    0.4375    0.0000
  band No.  band energies     occupation 
      1     -24.2689      2.00000
      2     -23.6330      2.00000
      3     -21.1846      2.00000
      4     -20.6850      2.00000
      5     -16.4065      2.00000
      6     -15.8764      2.00000
      7     -13.4633      2.00000
      8     -12.8838      2.00000
      9     -12.5273      2.00000
     10     -12.4972      2.00000
     11     -10.7823      2.00000
     12     -10.0597      2.00000
     13      -9.2966      2.00000
     14      -9.2852      2.00000
     15      -8.3653      2.00000
     16      -8.1027      2.00000
     17      -5.3655      2.00000
     18      -5.1055      2.00000
     19      -4.5938      2.00000
     20      -4.3968      2.00000
     21       1.9952      0.00000
     22       2.0217      0.00000
     23       2.7375      0.00000
     24       2.7455      0.00000
     25       3.1556      0.00000
     26       3.4438      0.00000
     27       3.4990      0.00000
     28       3.6874      0.00000

 k-point   111 :       0.3125    0.4375    0.0000
  band No.  band energies     occupation 
      1     -24.0366      2.00000
      2     -23.4063      2.00000
      3     -21.6909      2.00000
      4     -21.1544      2.00000
      5     -16.1462      2.00000
      6     -15.5123      2.00000
      7     -13.9070      2.00000
      8     -13.1261      2.00000
      9     -12.1146      2.00000
     10     -11.8790      2.00000
     11     -10.5984      2.00000
     12      -9.9475      2.00000
     13      -9.2963      2.00000
     14      -9.2248      2.00000
     15      -8.4907      2.00000
     16      -8.3411      2.00000
     17      -5.4235      2.00000
     18      -5.2612      2.00000
     19      -4.8000      2.00000
     20      -4.6023      2.00000
     21       2.2399      0.00000
     22       2.2542      0.00000
     23       2.7607      0.00000
     24       2.9125      0.00000
     25       3.3219      0.00000
     26       3.6052      0.00000
     27       3.8160      0.00000
     28       3.9991      0.00000

 k-point   112 :       0.3750    0.4375    0.0000
  band No.  band energies     occupation 
      1     -23.7548      2.00000
      2     -23.1319      2.00000
      3     -22.1773      2.00000
      4     -21.6131      2.00000
      5     -15.8523      2.00000
      6     -15.1464      2.00000
      7     -14.3460      2.00000
      8     -13.5462      2.00000
      9     -11.4859      2.00000
     10     -11.2697      2.00000
     11     -10.4198      2.00000
     12      -9.8877      2.00000
     13      -9.3492      2.00000
     14      -9.1707      2.00000
     15      -8.6978      2.00000
     16      -8.6418      2.00000
     17      -5.4336      2.00000
     18      -5.3762      2.00000
     19      -5.0209      2.00000
     20      -4.8250      2.00000
     21       2.5242      0.00000
     22       2.5574      0.00000
     23       2.8972      0.00000
     24       3.1779      0.00000
     25       3.5506      0.00000
     26       3.8000      0.00000
     27       4.1738      0.00000
     28       4.3746      0.00000

 k-point   113 :       0.4375    0.4375    0.0000
  band No.  band energies     occupation 
      1     -23.4253      2.00000
      2     -22.8119      2.00000
      3     -22.6327      2.00000
      4     -22.0476      2.00000
      5     -15.5237      2.00000
      6     -14.7701      2.00000
      7     -14.7664      2.00000
      8     -13.9684      2.00000
      9     -10.8602      2.00000
     10     -10.7440      2.00000
     11     -10.3089      2.00000
     12      -9.9759      2.00000
     13      -9.3746      2.00000
     14      -9.1316      2.00000
     15      -8.9729      2.00000
     16      -8.9189      2.00000
     17      -5.4168      2.00000
     18      -5.3736      2.00000
     19      -5.2218      2.00000
     20      -5.0471      2.00000
     21       2.8814      0.00000
     22       2.9043      0.00000
     23       3.1724      0.00000
     24       3.4893      0.00000
     25       3.6399      0.00000
     26       3.7911      0.00000
     27       4.1673      0.00000
     28       4.1924      0.00000

 k-point   114 :       0.5000    0.4375    0.0000
  band No.  band energies     occupation 
      1     -23.0506      2.00000
      2     -23.0499      2.00000
      3     -22.4494      2.00000
      4     -22.4489      2.00000
      5     -15.1610      2.00000
      6     -15.1606      2.00000
      7     -14.3780      2.00000
      8     -14.3773      2.00000
      9     -10.3992      2.00000
     10     -10.3976      2.00000
     11     -10.3195      2.00000
     12     -10.3183      2.00000
     13      -9.2451      2.00000
     14      -9.2433      2.00000
     15      -9.0722      2.00000
     16      -9.0710      2.00000
     17      -5.3646      2.00000
     18      -5.3621      2.00000
     19      -5.2403      2.00000
     20      -5.2388      2.00000
     21       3.2548      0.00000
     22       3.2569      0.00000
     23       3.2732      0.00000
     24       3.2736      0.00000
     25       3.7602      0.00000
     26       3.7607      0.00000
     27       3.9339      0.00000
     28       3.9365      0.00000

 k-point   115 :      -0.4375    0.4375    0.0000
  band No.  band energies     occupation 
      1     -23.4253      2.00000
      2     -22.8119      2.00000
      3     -22.6327      2.00000
      4     -22.0476      2.00000
      5     -15.5235      2.00000
      6     -14.7702      2.00000
      7     -14.7666      2.00000
      8     -13.9684      2.00000
      9     -10.8600      2.00000
     10     -10.7450      2.00000
     11     -10.3073      2.00000
     12      -9.9763      2.00000
     13      -9.3743      2.00000
     14      -9.1307      2.00000
     15      -8.9735      2.00000
     16      -8.9196      2.00000
     17      -5.4151      2.00000
     18      -5.3751      2.00000
     19      -5.2232      2.00000
     20      -5.0458      2.00000
     21       2.8816      0.00000
     22       2.9043      0.00000
     23       3.1721      0.00000
     24       3.4889      0.00000
     25       3.6400      0.00000
     26       3.7909      0.00000
     27       4.1676      0.00000
     28       4.1925      0.00000

 k-point   116 :      -0.3750    0.4375    0.0000
  band No.  band energies     occupation 
      1     -23.7549      2.00000
      2     -23.1319      2.00000
      3     -22.1773      2.00000
      4     -21.6132      2.00000
      5     -15.8522      2.00000
      6     -15.1464      2.00000
      7     -14.3463      2.00000
      8     -13.5462      2.00000
      9     -11.4858      2.00000
     10     -11.2704      2.00000
     11     -10.4183      2.00000
     12      -9.8882      2.00000
     13      -9.3494      2.00000
     14      -9.1701      2.00000
     15      -8.6981      2.00000
     16      -8.6423      2.00000
     17      -5.4351      2.00000
     18      -5.3746      2.00000
     19      -5.0222      2.00000
     20      -4.8238      2.00000
     21       2.5245      0.00000
     22       2.5573      0.00000
     23       2.8969      0.00000
     24       3.1775      0.00000
     25       3.5506      0.00000
     26       3.8000      0.00000
     27       4.1741      0.00000
     28       4.3746      0.00000

 k-point   117 :      -0.3125    0.4375    0.0000
  band No.  band energies     occupation 
      1     -24.0366      2.00000
      2     -23.4063      2.00000
      3     -21.6909      2.00000
      4     -21.1544      2.00000
      5     -16.1461      2.00000
      6     -15.5123      2.00000
      7     -13.9074      2.00000
      8     -13.1261      2.00000
      9     -12.1144      2.00000
     10     -11.8795      2.00000
     11     -10.5969      2.00000
     12      -9.9479      2.00000
     13      -9.2967      2.00000
     14      -9.2245      2.00000
     15      -8.4908      2.00000
     16      -8.3414      2.00000
     17      -5.4251      2.00000
     18      -5.2596      2.00000
     19      -4.8011      2.00000
     20      -4.6012      2.00000
     21       2.2401      0.00000
     22       2.2539      0.00000
     23       2.7604      0.00000
     24       2.9125      0.00000
     25       3.3218      0.00000
     26       3.6052      0.00000
     27       3.8161      0.00000
     28       3.9991      0.00000

 k-point   118 :      -0.2500    0.4375    0.0000
  band No.  band energies     occupation 
      1     -24.2689      2.00000
      2     -23.6330      2.00000
      3     -21.1846      2.00000
      4     -20.6851      2.00000
      5     -16.4063      2.00000
      6     -15.8764      2.00000
      7     -13.4637      2.00000
      8     -12.8842      2.00000
      9     -12.5268      2.00000
     10     -12.4976      2.00000
     11     -10.7808      2.00000
     12     -10.0601      2.00000
     13      -9.2964      2.00000
     14      -9.2859      2.00000
     15      -8.3651      2.00000
     16      -8.1030      2.00000
     17      -5.3669      2.00000
     18      -5.1042      2.00000
     19      -4.5948      2.00000
     20      -4.3958      2.00000
     21       1.9949      0.00000
     22       2.0218      0.00000
     23       2.7377      0.00000
     24       2.7452      0.00000
     25       3.1553      0.00000
     26       3.4438      0.00000
     27       3.4990      0.00000
     28       3.6874      0.00000

 k-point   119 :      -0.1875    0.4375    0.0000
  band No.  band energies     occupation 
      1     -24.4507      2.00000
      2     -23.8107      2.00000
      3     -20.6774      2.00000
      4     -20.2270      2.00000
      5     -16.6347      2.00000
      6     -16.2451      2.00000
      7     -13.2936      2.00000
      8     -13.1410      2.00000
      9     -12.9586      2.00000
     10     -12.2204      2.00000
     11     -10.9527      2.00000
     12     -10.1860      2.00000
     13      -9.3745      2.00000
     14      -9.3291      2.00000
     15      -8.3103      2.00000
     16      -7.9536      2.00000
     17      -5.2861      2.00000
     18      -4.9448      2.00000
     19      -4.4211      2.00000
     20      -4.2167      2.00000
     21       1.7903      0.00000
     22       1.8501      0.00000
     23       2.6059      0.00000
     24       2.7211      0.00000
     25       3.1279      0.00000
     26       3.2675      0.00000
     27       3.3752      0.00000
     28       3.5099      0.00000

 k-point   120 :      -0.1250    0.4375    0.0000
  band No.  band energies     occupation 
      1     -24.5810      2.00000
      2     -23.9383      2.00000
      3     -20.2056      2.00000
      4     -19.8175      2.00000
      5     -16.8294      2.00000
      6     -16.6068      2.00000
      7     -13.6706      2.00000
      8     -13.5631      2.00000
      9     -12.6109      2.00000
     10     -11.8679      2.00000
     11     -11.1091      2.00000
     12     -10.3092      2.00000
     13      -9.4457      2.00000
     14      -9.4085      2.00000
     15      -8.3033      2.00000
     16      -7.8854      2.00000
     17      -5.2044      2.00000
     18      -4.8116      2.00000
     19      -4.2862      2.00000
     20      -4.0735      2.00000
     21       1.6452      0.00000
     22       1.7211      0.00000
     23       2.4958      0.00000
     24       2.6406      0.00000
     25       3.0431      0.00000
     26       3.2324      0.00000
     27       3.2690      0.00000
     28       3.5016      0.00000

 k-point   121 :      -0.0625    0.4375    0.0000
  band No.  band energies     occupation 
      1     -24.6595      2.00000
      2     -24.0151      2.00000
      3     -19.8396      2.00000
      4     -19.5167      2.00000
      5     -16.9741      2.00000
      6     -16.9049      2.00000
      7     -13.9053      2.00000
      8     -13.8761      2.00000
      9     -12.3024      2.00000
     10     -11.6015      2.00000
     11     -11.2424      2.00000
     12     -10.4129      2.00000
     13      -9.4967      2.00000
     14      -9.4868      2.00000
     15      -8.3149      2.00000
     16      -7.8682      2.00000
     17      -5.1430      2.00000
     18      -4.7243      2.00000
     19      -4.1978      2.00000
     20      -3.9797      2.00000
     21       1.5595      0.00000
     22       1.6405      0.00000
     23       2.4242      0.00000
     24       2.5658      0.00000
     25       2.9424      0.00000
     26       3.1307      0.00000
     27       3.3015      0.00000
     28       3.4700      0.00000

 k-point   122 :       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       2.2787      0.00000
     25       3.3726      0.00000
     26       3.3727      0.00000
     27       3.4907      0.00000
     28       3.4927      0.00000

 k-point   123 :       0.0625    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3546      2.00000
      2     -24.3541      2.00000
      3     -19.6655      2.00000
      4     -19.6642      2.00000
      5     -16.9366      2.00000
      6     -16.9357      2.00000
      7     -13.9350      2.00000
      8     -13.9339      2.00000
      9     -11.9320      2.00000
     10     -11.9310      2.00000
     11     -10.8175      2.00000
     12     -10.8147      2.00000
     13      -9.4814      2.00000
     14      -9.4781      2.00000
     15      -8.0704      2.00000
     16      -8.0673      2.00000
     17      -4.9551      2.00000
     18      -4.9534      2.00000
     19      -4.1125      2.00000
     20      -4.1104      2.00000
     21       1.7933      0.00000
     22       1.7939      0.00000
     23       2.3022      0.00000
     24       2.3028      0.00000
     25       3.4036      0.00000
     26       3.4038      0.00000
     27       3.4882      0.00000
     28       3.4903      0.00000

 k-point   124 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2769      2.00000
      2     -24.2764      2.00000
      3     -20.0058      2.00000
      4     -20.0048      2.00000
      5     -16.7106      2.00000
      6     -16.7100      2.00000
      7     -13.6573      2.00000
      8     -13.6563      2.00000
      9     -12.2251      2.00000
     10     -12.2241      2.00000
     11     -10.6945      2.00000
     12     -10.6918      2.00000
     13      -9.4182      2.00000
     14      -9.4151      2.00000
     15      -8.0675      2.00000
     16      -8.0648      2.00000
     17      -5.0323      2.00000
     18      -5.0305      2.00000
     19      -4.2039      2.00000
     20      -4.2019      2.00000
     21       1.8816      0.00000
     22       1.8822      0.00000
     23       2.3697      0.00000
     24       2.3703      0.00000
     25       3.3915      0.00000
     26       3.3931      0.00000
     27       3.5302      0.00000
     28       3.5304      0.00000

 k-point   125 :       0.1875    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.1477      2.00000
      2     -24.1472      2.00000
      3     -20.4531      2.00000
      4     -20.4522      2.00000
      5     -16.4314      2.00000
      6     -16.4312      2.00000
      7     -13.2335      2.00000
      8     -13.2327      2.00000
      9     -12.5961      2.00000
     10     -12.5953      2.00000
     11     -10.5515      2.00000
     12     -10.5488      2.00000
     13      -9.3413      2.00000
     14      -9.3385      2.00000
     15      -8.1017      2.00000
     16      -8.0993      2.00000
     17      -5.1437      2.00000
     18      -5.1416      2.00000
     19      -4.3432      2.00000
     20      -4.3414      2.00000
     21       2.0281      0.00000
     22       2.0287      0.00000
     23       2.4631      0.00000
     24       2.4636      0.00000
     25       3.2677      0.00000
     26       3.2688      0.00000
     27       3.7041      0.00000
     28       3.7042      0.00000

 k-point   126 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.9678      2.00000
      2     -23.9673      2.00000
      3     -20.9406      2.00000
      4     -20.9399      2.00000
      5     -16.1348      2.00000
      6     -16.1346      2.00000
      7     -13.0908      2.00000
      8     -13.0900      2.00000
      9     -12.6109      2.00000
     10     -12.6103      2.00000
     11     -10.4009      2.00000
     12     -10.3983      2.00000
     13      -9.2739      2.00000
     14      -9.2712      2.00000
     15      -8.2073      2.00000
     16      -8.2054      2.00000
     17      -5.2683      2.00000
     18      -5.2661      2.00000
     19      -4.5194      2.00000
     20      -4.5179      2.00000
     21       2.2290      0.00000
     22       2.2297      0.00000
     23       2.5555      0.00000
     24       2.5558      0.00000
     25       3.2342      0.00000
     26       3.2350      0.00000
     27       3.9529      0.00000
     28       3.9529      0.00000

 k-point   127 :       0.3125    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.7379      2.00000
      2     -23.7374      2.00000
      3     -21.4319      2.00000
      4     -21.4312      2.00000
      5     -15.8250      2.00000
      6     -15.8248      2.00000
      7     -13.5069      2.00000
      8     -13.5063      2.00000
      9     -12.0123      2.00000
     10     -12.0118      2.00000
     11     -10.2519      2.00000
     12     -10.2492      2.00000
     13      -9.2328      2.00000
     14      -9.2303      2.00000
     15      -8.4014      2.00000
     16      -8.4000      2.00000
     17      -5.3794      2.00000
     18      -5.3773      2.00000
     19      -4.7251      2.00000
     20      -4.7238      2.00000
     21       2.4719      0.00000
     22       2.4727      0.00000
     23       2.6774      0.00000
     24       2.6777      0.00000
     25       3.3644      0.00000
     26       3.3651      0.00000
     27       4.2676      0.00000
     28       4.2677      0.00000

 k-point   128 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.4594      2.00000
      2     -23.4589      2.00000
      3     -21.9069      2.00000
      4     -21.9062      2.00000
      5     -15.4969      2.00000
      6     -15.4965      2.00000
      7     -13.9418      2.00000
      8     -13.9412      2.00000
      9     -11.3742      2.00000
     10     -11.3736      2.00000
     11     -10.1293      2.00000
     12     -10.1267      2.00000
     13      -9.2249      2.00000
     14      -9.2227      2.00000
     15      -8.6738      2.00000
     16      -8.6729      2.00000
     17      -5.4443      2.00000
     18      -5.4422      2.00000
     19      -4.9484      2.00000
     20      -4.9472      2.00000
     21       2.7492      0.00000
     22       2.7500      0.00000
     23       2.9146      0.00000
     24       2.9154      0.00000
     25       3.5834      0.00000
     26       3.5840      0.00000
     27       4.5465      0.00000
     28       4.5467      0.00000

 k-point   129 :       0.4375    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1340      2.00000
      2     -23.1334      2.00000
      3     -22.3535      2.00000
      4     -22.3529      2.00000
      5     -15.1451      2.00000
      6     -15.1446      2.00000
      7     -14.3650      2.00000
      8     -14.3645      2.00000
      9     -10.7761      2.00000
     10     -10.7753      2.00000
     11     -10.1046      2.00000
     12     -10.1024      2.00000
     13      -9.2300      2.00000
     14      -9.2285      2.00000
     15      -8.9687      2.00000
     16      -8.9682      2.00000
     17      -5.4335      2.00000
     18      -5.4317      2.00000
     19      -5.1638      2.00000
     20      -5.1624      2.00000
     21       3.1004      0.00000
     22       3.1012      0.00000
     23       3.2452      0.00000
     24       3.2461      0.00000
     25       3.7131      0.00000
     26       3.7138      0.00000
     27       4.1819      0.00000
     28       4.1827      0.00000

 k-point   130 :       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    0.4105: real time    0.4117
    FORLOC:  cpu time    0.0157: real time    0.0158
    FORNL :  cpu time    0.6647: real time    0.6666
    STRESS:  cpu time    3.3408: real time    3.3495
    FORCOR:  cpu time    0.1282: real time    0.1286
    FORHAR:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0095: real time    0.0095
    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    0.0380: real time    0.0401

  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 17151.10875 17062.16680-16929.43573     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08098-34466.66429 34638.02909    -0.05337    -0.00810    -0.04832
  n-local   -72.80718   -76.10570   -84.34875    -0.00017    -0.00015     0.00244
  augment     2.67491     3.06823     4.41072    -0.00024     0.00003    -0.00043
  Kinetic   664.16579   676.79475   723.36798    -0.00706     0.00748    -0.05042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.91673    -0.93447    -0.21497     0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.45319    -1.31915    -2.12855     0.00396     0.00513    -0.03768
  in kB      -4.50207    -4.08681    -6.59436     0.01226     0.01590    -0.11674
  external pressure =       -5.06 kB  Pullay stress =        0.00 kB


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

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.732E+01 -.341E+02 0.301E+03   0.919E+01 0.367E+02 -.306E+03   -.176E+01 -.249E+01 0.466E+01   0.463E-06 0.127E-05 0.138E-05
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   0.432E-06 -.429E-06 -.112E-05
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   0.802E-07 0.780E-06 -.920E-06
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   0.659E-06 -.135E-05 0.183E-05
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   -.521E-07 0.361E-07 0.611E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   -.622E-07 -.879E-08 -.507E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.295E-08 0.764E-07 -.370E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   -.909E-07 -.168E-07 0.701E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.223E-07 -.518E-06 0.416E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   0.305E-06 -.376E-06 -.388E-05
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.105E-05 0.134E-06 -.398E-05
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.774E+01 0.110E+02 0.176E+02   0.895E-06 0.504E-06 0.388E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   0.156E-05 0.100E-06 0.179E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105913      0.098131     -0.318247
      0.30600      0.32863      0.72962         0.104069     -0.098996      0.323808
      2.30637      1.72224      0.72934         0.107279      0.103186      0.321953
      0.30556      2.48293     29.52288         0.105138     -0.100104     -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        -0.127358     -0.167941     -0.385192
      0.60995      2.05639     28.53308        -0.117069      0.165496      0.388553
      0.83485      3.83389     29.60436         0.020835     -0.027057      0.157702
      2.83576      0.37109      0.64941         0.012099      0.027935     -0.161799
      0.83513      1.67963      0.64805         0.017135     -0.028331     -0.157341
      2.83535      2.52539     29.60394         0.019810      0.029310      0.158285
 -----------------------------------------------------------------------------------
    total drift:                                0.000181      0.000001     -0.000073


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95528814 eV

  energy  without entropy=      -82.95528814  energy(sigma->0) =      -82.95528814
  enthalpy is  TOTEN    =       -82.95496536 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1151: real time    0.1159


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


     LOOP+:  cpu time  259.8594: real time  260.5406
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   237504. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      83957. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      97668. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      266.980
                            User time (sec):      264.983
                          System time (sec):        1.997
                         Elapsed time (sec):      267.789
  
                   Maximum memory used (kb):      299728.
                   Average memory used (kb):           0.
  
                          Minor page faults:        99998
                          Major page faults:            0
                 Voluntary context switches:         1843
