 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:12:49
 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     74 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.083333  0.000000  0.000000      2.000000
  0.166667  0.000000  0.000000      2.000000
  0.250000  0.000000  0.000000      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.416667  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.083333  0.000000      2.000000
  0.083333  0.083333  0.000000      2.000000
  0.166667  0.083333  0.000000      2.000000
  0.250000  0.083333  0.000000      2.000000
  0.333333  0.083333  0.000000      2.000000
  0.416667  0.083333  0.000000      2.000000
  0.500000  0.083333  0.000000      2.000000
 -0.416667  0.083333  0.000000      2.000000
 -0.333333  0.083333  0.000000      2.000000
 -0.250000  0.083333  0.000000      2.000000
 -0.166667  0.083333  0.000000      2.000000
 -0.083333  0.083333  0.000000      2.000000
  0.000000  0.166667  0.000000      2.000000
  0.083333  0.166667  0.000000      2.000000
  0.166667  0.166667  0.000000      2.000000
  0.250000  0.166667  0.000000      2.000000
  0.333333  0.166667  0.000000      2.000000
  0.416667  0.166667  0.000000      2.000000
  0.500000  0.166667  0.000000      2.000000
 -0.416667  0.166667  0.000000      2.000000
 -0.333333  0.166667  0.000000      2.000000
 -0.250000  0.166667  0.000000      2.000000
 -0.166667  0.166667  0.000000      2.000000
 -0.083333  0.166667  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.083333  0.250000  0.000000      2.000000
  0.166667  0.250000  0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.333333  0.250000  0.000000      2.000000
  0.416667  0.250000  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
 -0.416667  0.250000  0.000000      2.000000
 -0.333333  0.250000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
 -0.166667  0.250000  0.000000      2.000000
 -0.083333  0.250000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.083333  0.333333  0.000000      2.000000
  0.166667  0.333333  0.000000      2.000000
  0.250000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.416667  0.333333  0.000000      2.000000
  0.500000  0.333333  0.000000      2.000000
 -0.416667  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 -0.250000  0.333333  0.000000      2.000000
 -0.166667  0.333333  0.000000      2.000000
 -0.083333  0.333333  0.000000      2.000000
  0.000000  0.416667  0.000000      2.000000
  0.083333  0.416667  0.000000      2.000000
  0.166667  0.416667  0.000000      2.000000
  0.250000  0.416667  0.000000      2.000000
  0.333333  0.416667  0.000000      2.000000
  0.416667  0.416667  0.000000      2.000000
  0.500000  0.416667  0.000000      2.000000
 -0.416667  0.416667  0.000000      2.000000
 -0.333333  0.416667  0.000000      2.000000
 -0.250000  0.416667  0.000000      2.000000
 -0.166667  0.416667  0.000000      2.000000
 -0.083333  0.416667  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.083333  0.500000  0.000000      2.000000
  0.166667  0.500000  0.000000      2.000000
  0.250000  0.500000  0.000000      2.000000
  0.333333  0.500000  0.000000      2.000000
  0.416667  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
  0.020828  0.000000  0.000000      2.000000
  0.041655  0.000000  0.000000      2.000000
  0.062483  0.000000  0.000000      2.000000
  0.083311  0.000000  0.000000      2.000000
  0.104138  0.000000  0.000000      2.000000
  0.124966  0.000000  0.000000      1.000000
  0.000000  0.019342  0.000000      2.000000
  0.020828  0.019342  0.000000      2.000000
  0.041655  0.019342  0.000000      2.000000
  0.062483  0.019342  0.000000      2.000000
  0.083311  0.019342  0.000000      2.000000
  0.104138  0.019342  0.000000      2.000000
  0.124966  0.019342  0.000000      2.000000
 -0.104138  0.019342  0.000000      2.000000
 -0.083311  0.019342  0.000000      2.000000
 -0.062483  0.019342  0.000000      2.000000
 -0.041655  0.019342  0.000000      2.000000
 -0.020828  0.019342  0.000000      2.000000
  0.000000  0.038684  0.000000      2.000000
  0.020828  0.038684  0.000000      2.000000
  0.041655  0.038684  0.000000      2.000000
  0.062483  0.038684  0.000000      2.000000
  0.083311  0.038684  0.000000      2.000000
  0.104138  0.038684  0.000000      2.000000
  0.124966  0.038684  0.000000      2.000000
 -0.104138  0.038684  0.000000      2.000000
 -0.083311  0.038684  0.000000      2.000000
 -0.062483  0.038684  0.000000      2.000000
 -0.041655  0.038684  0.000000      2.000000
 -0.020828  0.038684  0.000000      2.000000
  0.000000  0.058025  0.000000      2.000000
  0.020828  0.058025  0.000000      2.000000
  0.041655  0.058025  0.000000      2.000000
  0.062483  0.058025  0.000000      2.000000
  0.083311  0.058025  0.000000      2.000000
  0.104138  0.058025  0.000000      2.000000
  0.124966  0.058025  0.000000      2.000000
 -0.104138  0.058025  0.000000      2.000000
 -0.083311  0.058025  0.000000      2.000000
 -0.062483  0.058025  0.000000      2.000000
 -0.041655  0.058025  0.000000      2.000000
 -0.020828  0.058025  0.000000      2.000000
  0.000000  0.077367  0.000000      2.000000
  0.020828  0.077367  0.000000      2.000000
  0.041655  0.077367  0.000000      2.000000
  0.062483  0.077367  0.000000      2.000000
  0.083311  0.077367  0.000000      2.000000
  0.104138  0.077367  0.000000      2.000000
  0.124966  0.077367  0.000000      2.000000
 -0.104138  0.077367  0.000000      2.000000
 -0.083311  0.077367  0.000000      2.000000
 -0.062483  0.077367  0.000000      2.000000
 -0.041655  0.077367  0.000000      2.000000
 -0.020828  0.077367  0.000000      2.000000
  0.000000  0.096709  0.000000      2.000000
  0.020828  0.096709  0.000000      2.000000
  0.041655  0.096709  0.000000      2.000000
  0.062483  0.096709  0.000000      2.000000
  0.083311  0.096709  0.000000      2.000000
  0.104138  0.096709  0.000000      2.000000
  0.124966  0.096709  0.000000      2.000000
 -0.104138  0.096709  0.000000      2.000000
 -0.083311  0.096709  0.000000      2.000000
 -0.062483  0.096709  0.000000      2.000000
 -0.041655  0.096709  0.000000      2.000000
 -0.020828  0.096709  0.000000      2.000000
  0.000000  0.116051  0.000000      1.000000
  0.020828  0.116051  0.000000      2.000000
  0.041655  0.116051  0.000000      2.000000
  0.062483  0.116051  0.000000      2.000000
  0.083311  0.116051  0.000000      2.000000
  0.104138  0.116051  0.000000      2.000000
  0.124966  0.116051  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     74   k-points in BZ     NKDIM =     74   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       0.007
   0.02082763  0.00000000  0.00000000       0.014
   0.04165527  0.00000000  0.00000000       0.014
   0.06248290  0.00000000  0.00000000       0.014
   0.08331053  0.00000000  0.00000000       0.014
   0.10413816  0.00000000  0.00000000       0.014
   0.12496580  0.00000000  0.00000000       0.007
   0.00000000  0.01934183  0.00000000       0.014
   0.02082763  0.01934183  0.00000000       0.014
   0.04165527  0.01934183  0.00000000       0.014
   0.06248290  0.01934183  0.00000000       0.014
   0.08331053  0.01934183  0.00000000       0.014
   0.10413816  0.01934183  0.00000000       0.014
   0.12496580  0.01934183  0.00000000       0.014
  -0.10413816  0.01934183  0.00000000       0.014
  -0.08331053  0.01934183  0.00000000       0.014
  -0.06248290  0.01934183  0.00000000       0.014
  -0.04165527  0.01934183  0.00000000       0.014
  -0.02082763  0.01934183  0.00000000       0.014
   0.00000000  0.03868367  0.00000000       0.014
   0.02082763  0.03868367  0.00000000       0.014
   0.04165527  0.03868367  0.00000000       0.014
   0.06248290  0.03868367  0.00000000       0.014
   0.08331053  0.03868367  0.00000000       0.014
   0.10413816  0.03868367  0.00000000       0.014
   0.12496580  0.03868367  0.00000000       0.014
  -0.10413816  0.03868367  0.00000000       0.014
  -0.08331053  0.03868367  0.00000000       0.014
  -0.06248290  0.03868367  0.00000000       0.014
  -0.04165527  0.03868367  0.00000000       0.014
  -0.02082763  0.03868367  0.00000000       0.014
   0.00000000  0.05802550  0.00000000       0.014
   0.02082763  0.05802550  0.00000000       0.014
   0.04165527  0.05802550  0.00000000       0.014
   0.06248290  0.05802550  0.00000000       0.014
   0.08331053  0.05802550  0.00000000       0.014
   0.10413816  0.05802550  0.00000000       0.014
   0.12496580  0.05802550  0.00000000       0.014
  -0.10413816  0.05802550  0.00000000       0.014
  -0.08331053  0.05802550  0.00000000       0.014
  -0.06248290  0.05802550  0.00000000       0.014
  -0.04165527  0.05802550  0.00000000       0.014
  -0.02082763  0.05802550  0.00000000       0.014
   0.00000000  0.07736733  0.00000000       0.014
   0.02082763  0.07736733  0.00000000       0.014
   0.04165527  0.07736733  0.00000000       0.014
   0.06248290  0.07736733  0.00000000       0.014
   0.08331053  0.07736733  0.00000000       0.014
   0.10413816  0.07736733  0.00000000       0.014
   0.12496580  0.07736733  0.00000000       0.014
  -0.10413816  0.07736733  0.00000000       0.014
  -0.08331053  0.07736733  0.00000000       0.014
  -0.06248290  0.07736733  0.00000000       0.014
  -0.04165527  0.07736733  0.00000000       0.014
  -0.02082763  0.07736733  0.00000000       0.014
   0.00000000  0.09670916  0.00000000       0.014
   0.02082763  0.09670916  0.00000000       0.014
   0.04165527  0.09670916  0.00000000       0.014
   0.06248290  0.09670916  0.00000000       0.014
   0.08331053  0.09670916  0.00000000       0.014
   0.10413816  0.09670916  0.00000000       0.014
   0.12496580  0.09670916  0.00000000       0.014
  -0.10413816  0.09670916  0.00000000       0.014
  -0.08331053  0.09670916  0.00000000       0.014
  -0.06248290  0.09670916  0.00000000       0.014
  -0.04165527  0.09670916  0.00000000       0.014
  -0.02082763  0.09670916  0.00000000       0.014
   0.00000000  0.11605100  0.00000000       0.007
   0.02082763  0.11605100  0.00000000       0.014
   0.04165527  0.11605100  0.00000000       0.014
   0.06248290  0.11605100  0.00000000       0.014
   0.08331053  0.11605100  0.00000000       0.014
   0.10413816  0.11605100  0.00000000       0.014
   0.12496580  0.11605100  0.00000000       0.007
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.007
   0.08333333  0.00000000  0.00000000       0.014
   0.16666667  0.00000000  0.00000000       0.014
   0.25000000  0.00000000  0.00000000       0.014
   0.33333333  0.00000000  0.00000000       0.014
   0.41666667  0.00000000  0.00000000       0.014
   0.50000000  0.00000000  0.00000000       0.007
   0.00000000  0.08333333  0.00000000       0.014
   0.08333333  0.08333333  0.00000000       0.014
   0.16666667  0.08333333  0.00000000       0.014
   0.25000000  0.08333333  0.00000000       0.014
   0.33333333  0.08333333  0.00000000       0.014
   0.41666667  0.08333333  0.00000000       0.014
   0.50000000  0.08333333  0.00000000       0.014
  -0.41666667  0.08333333  0.00000000       0.014
  -0.33333333  0.08333333  0.00000000       0.014
  -0.25000000  0.08333333  0.00000000       0.014
  -0.16666667  0.08333333  0.00000000       0.014
  -0.08333333  0.08333333  0.00000000       0.014
   0.00000000  0.16666667  0.00000000       0.014
   0.08333333  0.16666667  0.00000000       0.014
   0.16666667  0.16666667  0.00000000       0.014
   0.25000000  0.16666667  0.00000000       0.014
   0.33333333  0.16666667  0.00000000       0.014
   0.41666667  0.16666667  0.00000000       0.014
   0.50000000  0.16666667  0.00000000       0.014
  -0.41666667  0.16666667  0.00000000       0.014
  -0.33333333  0.16666667  0.00000000       0.014
  -0.25000000  0.16666667  0.00000000       0.014
  -0.16666667  0.16666667  0.00000000       0.014
  -0.08333333  0.16666667  0.00000000       0.014
   0.00000000  0.25000000  0.00000000       0.014
   0.08333333  0.25000000  0.00000000       0.014
   0.16666667  0.25000000  0.00000000       0.014
   0.25000000  0.25000000  0.00000000       0.014
   0.33333333  0.25000000  0.00000000       0.014
   0.41666667  0.25000000  0.00000000       0.014
   0.50000000  0.25000000  0.00000000       0.014
  -0.41666667  0.25000000  0.00000000       0.014
  -0.33333333  0.25000000  0.00000000       0.014
  -0.25000000  0.25000000  0.00000000       0.014
  -0.16666667  0.25000000  0.00000000       0.014
  -0.08333333  0.25000000  0.00000000       0.014
   0.00000000  0.33333333  0.00000000       0.014
   0.08333333  0.33333333  0.00000000       0.014
   0.16666667  0.33333333  0.00000000       0.014
   0.25000000  0.33333333  0.00000000       0.014
   0.33333333  0.33333333  0.00000000       0.014
   0.41666667  0.33333333  0.00000000       0.014
   0.50000000  0.33333333  0.00000000       0.014
  -0.41666667  0.33333333  0.00000000       0.014
  -0.33333333  0.33333333  0.00000000       0.014
  -0.25000000  0.33333333  0.00000000       0.014
  -0.16666667  0.33333333  0.00000000       0.014
  -0.08333333  0.33333333  0.00000000       0.014
   0.00000000  0.41666667  0.00000000       0.014
   0.08333333  0.41666667  0.00000000       0.014
   0.16666667  0.41666667  0.00000000       0.014
   0.25000000  0.41666667  0.00000000       0.014
   0.33333333  0.41666667  0.00000000       0.014
   0.41666667  0.41666667  0.00000000       0.014
   0.50000000  0.41666667  0.00000000       0.014
  -0.41666667  0.41666667  0.00000000       0.014
  -0.33333333  0.41666667  0.00000000       0.014
  -0.25000000  0.41666667  0.00000000       0.014
  -0.16666667  0.41666667  0.00000000       0.014
  -0.08333333  0.41666667  0.00000000       0.014
   0.00000000  0.50000000  0.00000000       0.007
   0.08333333  0.50000000  0.00000000       0.014
   0.16666667  0.50000000  0.00000000       0.014
   0.25000000  0.50000000  0.00000000       0.014
   0.33333333  0.50000000  0.00000000       0.014
   0.41666667  0.50000000  0.00000000       0.014
   0.50000000  0.50000000  0.00000000       0.007
 
 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 :   0.0833 0.0000 0.0000  plane waves:   26551
 k-point  3 :   0.1667 0.0000 0.0000  plane waves:   26551
 k-point  4 :   0.2500 0.0000 0.0000  plane waves:   26540
 k-point  5 :   0.3333 0.0000 0.0000  plane waves:   26548
 k-point  6 :   0.4167 0.0000 0.0000  plane waves:   26500
 k-point  7 :   0.5000 0.0000 0.0000  plane waves:   26462
 k-point  8 :   0.0000 0.0833 0.0000  plane waves:   26570
 k-point  9 :   0.0833 0.0833 0.0000  plane waves:   26565
 k-point 10 :   0.1667 0.0833 0.0000  plane waves:   26535
 k-point 11 :   0.2500 0.0833 0.0000  plane waves:   26520
 k-point 12 :   0.3333 0.0833 0.0000  plane waves:   26520
 k-point 13 :   0.4167 0.0833 0.0000  plane waves:   26512
 k-point 14 :   0.5000 0.0833 0.0000  plane waves:   26488
 k-point 15 :  -0.4167 0.0833 0.0000  plane waves:   26512
 k-point 16 :  -0.3333 0.0833 0.0000  plane waves:   26520
 k-point 17 :  -0.2500 0.0833 0.0000  plane waves:   26520
 k-point 18 :  -0.1667 0.0833 0.0000  plane waves:   26535
 k-point 19 :  -0.0833 0.0833 0.0000  plane waves:   26565
 k-point 20 :   0.0000 0.1667 0.0000  plane waves:   26612
 k-point 21 :   0.0833 0.1667 0.0000  plane waves:   26577
 k-point 22 :   0.1667 0.1667 0.0000  plane waves:   26560
 k-point 23 :   0.2500 0.1667 0.0000  plane waves:   26522
 k-point 24 :   0.3333 0.1667 0.0000  plane waves:   26559
 k-point 25 :   0.4167 0.1667 0.0000  plane waves:   26527
 k-point 26 :   0.5000 0.1667 0.0000  plane waves:   26546
 k-point 27 :  -0.4167 0.1667 0.0000  plane waves:   26527
 k-point 28 :  -0.3333 0.1667 0.0000  plane waves:   26559
 k-point 29 :  -0.2500 0.1667 0.0000  plane waves:   26522
 k-point 30 :  -0.1667 0.1667 0.0000  plane waves:   26560
 k-point 31 :  -0.0833 0.1667 0.0000  plane waves:   26577
 k-point 32 :   0.0000 0.2500 0.0000  plane waves:   26594
 k-point 33 :   0.0833 0.2500 0.0000  plane waves:   26602
 k-point 34 :   0.1667 0.2500 0.0000  plane waves:   26553
 k-point 35 :   0.2500 0.2500 0.0000  plane waves:   26571
 k-point 36 :   0.3333 0.2500 0.0000  plane waves:   26591
 k-point 37 :   0.4167 0.2500 0.0000  plane waves:   26578
 k-point 38 :   0.5000 0.2500 0.0000  plane waves:   26596
 k-point 39 :  -0.4167 0.2500 0.0000  plane waves:   26578
 k-point 40 :  -0.3333 0.2500 0.0000  plane waves:   26591
 k-point 41 :  -0.2500 0.2500 0.0000  plane waves:   26571
 k-point 42 :  -0.1667 0.2500 0.0000  plane waves:   26553
 k-point 43 :  -0.0833 0.2500 0.0000  plane waves:   26602
 k-point 44 :   0.0000 0.3333 0.0000  plane waves:   26620
 k-point 45 :   0.0833 0.3333 0.0000  plane waves:   26580
 k-point 46 :   0.1667 0.3333 0.0000  plane waves:   26557
 k-point 47 :   0.2500 0.3333 0.0000  plane waves:   26565
 k-point 48 :   0.3333 0.3333 0.0000  plane waves:   26605
 k-point 49 :   0.4167 0.3333 0.0000  plane waves:   26617
 k-point 50 :   0.5000 0.3333 0.0000  plane waves:   26650
 k-point 51 :  -0.4167 0.3333 0.0000  plane waves:   26617
 k-point 52 :  -0.3333 0.3333 0.0000  plane waves:   26605
 k-point 53 :  -0.2500 0.3333 0.0000  plane waves:   26565
 k-point 54 :  -0.1667 0.3333 0.0000  plane waves:   26557
 k-point 55 :  -0.0833 0.3333 0.0000  plane waves:   26580
 k-point 56 :   0.0000 0.4167 0.0000  plane waves:   26562
 k-point 57 :   0.0833 0.4167 0.0000  plane waves:   26556
 k-point 58 :   0.1667 0.4167 0.0000  plane waves:   26584
 k-point 59 :   0.2500 0.4167 0.0000  plane waves:   26567
 k-point 60 :   0.3333 0.4167 0.0000  plane waves:   26591
 k-point 61 :   0.4167 0.4167 0.0000  plane waves:   26653
 k-point 62 :   0.5000 0.4167 0.0000  plane waves:   26682
 k-point 63 :  -0.4167 0.4167 0.0000  plane waves:   26653
 k-point 64 :  -0.3333 0.4167 0.0000  plane waves:   26591
 k-point 65 :  -0.2500 0.4167 0.0000  plane waves:   26567
 k-point 66 :  -0.1667 0.4167 0.0000  plane waves:   26584
 k-point 67 :  -0.0833 0.4167 0.0000  plane waves:   26556
 k-point 68 :   0.0000 0.5000 0.0000  plane waves:   26532
 k-point 69 :   0.0833 0.5000 0.0000  plane waves:   26562
 k-point 70 :   0.1667 0.5000 0.0000  plane waves:   26576
 k-point 71 :   0.2500 0.5000 0.0000  plane waves:   26598
 k-point 72 :   0.3333 0.5000 0.0000  plane waves:   26602
 k-point 73 :   0.4167 0.5000 0.0000  plane waves:   26688
 k-point 74 :   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:     26688
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   69
   IXMIN=   -9   IYMIN=  -10   IZMIN=  -69


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   159604. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      48096. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      55629. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

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


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0035: real time    0.0035


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


    POTLOK:  cpu time    0.1316: real time    0.1391
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    4.4237: real time    4.4400
       DOS:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    4.5576: real time    4.5816

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.4441993E+03  (-0.1704623E+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 =        -0.00025060
  eigenvalues    EBANDS =      -113.79933020
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       444.19929378 eV

  energy without entropy =      444.19954438  energy(sigma->0) =      444.19941908


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




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


     EDDAV:  cpu time    6.4034: real time    6.4251
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    6.4039: real time    6.4255

 eigenvalue-minimisations  :  6764
 total energy-change (2. order) :-0.4423377E+03  (-0.4261320E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -556.13732485
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.86154973 eV

  energy without entropy =        1.86154973  energy(sigma->0) =        1.86154973


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




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


     EDDAV:  cpu time    4.8333: real time    4.8495
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    4.8338: real time    4.8500

 eigenvalue-minimisations  :  4784
 total energy-change (2. order) :-0.8498325E+02  (-0.8476057E+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 =      -641.12057837
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.12170379 eV

  energy without entropy =      -83.12170379  energy(sigma->0) =      -83.12170379


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




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


     EDDAV:  cpu time    5.7081: real time    5.7266
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    5.7085: real time    5.7270

 eigenvalue-minimisations  :  5968
 total energy-change (2. order) :-0.3128168E+01  (-0.3118296E+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 =      -644.24874658
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.24987200 eV

  energy without entropy =      -86.24987200  energy(sigma->0) =      -86.24987200


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




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


     EDDAV:  cpu time    5.9198: real time    5.9406
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2398: real time    0.2407
    MIXING:  cpu time    0.0059: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    6.1660: real time    6.1882

 eigenvalue-minimisations  :  6228
 total energy-change (2. order) :-0.6524049E-01  (-0.6511046E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5580384 magnetization 

 Broyden mixing:
  rms(total) = 0.14706E+01    rms(broyden)= 0.14705E+01
  rms(prec ) = 0.15081E+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 =      -644.31398707
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31511249 eV

  energy without entropy =      -86.31511249  energy(sigma->0) =      -86.31511249


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




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


    POTLOK:  cpu time    0.1101: real time    0.1105
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    5.6869: real time    5.7062
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2367: real time    0.2373
    MIXING:  cpu time    0.0059: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    6.0415: real time    6.0619

 eigenvalue-minimisations  :  5840
 total energy-change (2. order) : 0.3371423E+01  (-0.6219569E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4293704 magnetization 

 Broyden mixing:
  rms(total) = 0.77754E+00    rms(broyden)= 0.77754E+00
  rms(prec ) = 0.79320E+00
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.07819832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21674703
  PAW double counting   =      1985.00430425    -1992.86412155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.41538694
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94368904 eV

  energy without entropy =      -82.94368904  energy(sigma->0) =      -82.94368904


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




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


    POTLOK:  cpu time    0.1077: real time    0.1084
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    5.3976: real time    5.4162
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2370: real time    0.2376
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    5.7501: real time    5.7700

 eigenvalue-minimisations  :  5528
 total energy-change (2. order) : 0.7989955E+00  (-0.1531581E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942289 magnetization 

 Broyden mixing:
  rms(total) = 0.30403E+00    rms(broyden)= 0.30403E+00
  rms(prec ) = 0.30895E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8122
  1.2251  2.3993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.51574228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22428713
  PAW double counting   =      2901.79575339    -2910.20870571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.63325256
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14469353 eV

  energy without entropy =      -82.14469353  energy(sigma->0) =      -82.14469353


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




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


    POTLOK:  cpu time    0.1079: real time    0.1085
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    5.5317: real time    5.5504
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2372: real time    0.2379
    MIXING:  cpu time    0.0062: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    5.8853: real time    5.9054

 eigenvalue-minimisations  :  5772
 total energy-change (2. order) : 0.7759237E-01  (-0.2354016E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3959498 magnetization 

 Broyden mixing:
  rms(total) = 0.76763E-01    rms(broyden)= 0.76762E-01
  rms(prec ) = 0.80638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7414
  1.1703  2.3216  1.7322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.87156432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96230014
  PAW double counting   =      3467.32970087    -3475.92146054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.75904379
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06710116 eV

  energy without entropy =      -82.06710116  energy(sigma->0) =      -82.06710116


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




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


    POTLOK:  cpu time    0.1086: real time    0.1091
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    5.3978: real time    5.4140
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2392: real time    0.2399
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    5.7546: real time    5.7719

 eigenvalue-minimisations  :  5556
 total energy-change (2. order) : 0.1063208E-01  (-0.3198855E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941730 magnetization 

 Broyden mixing:
  rms(total) = 0.20463E-01    rms(broyden)= 0.20462E-01
  rms(prec ) = 0.26393E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6598
  2.4722  1.1100  1.1100  1.9470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.45266413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95133449
  PAW double counting   =      3508.50403000    -3517.06464920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.18748672
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05646908 eV

  energy without entropy =      -82.05646908  energy(sigma->0) =      -82.05646908


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




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


    POTLOK:  cpu time    0.1097: real time    0.1102
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    5.7530: real time    5.7703
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2370: real time    0.2378
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    6.1088: real time    6.1273

 eigenvalue-minimisations  :  5984
 total energy-change (2. order) : 0.3872605E-02  (-0.2728068E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938414 magnetization 

 Broyden mixing:
  rms(total) = 0.11232E-01    rms(broyden)= 0.11232E-01
  rms(prec ) = 0.17245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6841
  2.3160  2.3160  1.0478  1.3704  1.3704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.47341435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99362723
  PAW double counting   =      3533.67249525    -3542.22949377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.20877732
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05259647 eV

  energy without entropy =      -82.05259647  energy(sigma->0) =      -82.05259647


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




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


    POTLOK:  cpu time    0.1087: real time    0.1093
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    5.2661: real time    5.2822
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2381: real time    0.2387
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    5.6209: real time    5.6382

 eigenvalue-minimisations  :  5320
 total energy-change (2. order) : 0.1951344E-02  (-0.3508976E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942826 magnetization 

 Broyden mixing:
  rms(total) = 0.86521E-02    rms(broyden)= 0.86521E-02
  rms(prec ) = 0.12092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7605
  3.1420  2.5465  1.7216  1.0481  1.0524  1.0524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.37930736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01870601
  PAW double counting   =      3520.08825504    -3528.63947084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.33179445
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05064513 eV

  energy without entropy =      -82.05064513  energy(sigma->0) =      -82.05064513


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




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


    POTLOK:  cpu time    0.1091: real time    0.1097
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    5.3136: real time    5.3297
       DOS:  cpu time    0.0004: real time    0.0005
    CHARGE:  cpu time    0.2368: real time    0.2374
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    5.6676: real time    5.6848

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) : 0.2591333E-03  (-0.1822114E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3928931 magnetization 

 Broyden mixing:
  rms(total) = 0.44367E-02    rms(broyden)= 0.44367E-02
  rms(prec ) = 0.64868E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9438
  3.9097  2.6904  1.8990  1.8990  0.9519  1.1283  1.1283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.36016543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06117816
  PAW double counting   =      3524.51870214    -3533.06937734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.39369001
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05038599 eV

  energy without entropy =      -82.05038599  energy(sigma->0) =      -82.05038599


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




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


    POTLOK:  cpu time    0.1098: real time    0.1103
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    4.9870: real time    5.0000
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2369: real time    0.2375
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    5.3429: real time    5.3571

 eigenvalue-minimisations  :  5004
 total energy-change (2. order) :-0.1453231E-02  (-0.5761810E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926319 magnetization 

 Broyden mixing:
  rms(total) = 0.33573E-02    rms(broyden)= 0.33572E-02
  rms(prec ) = 0.41119E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0395
  5.3772  2.4547  2.4547  1.7103  0.9379  1.1630  1.1092  1.1092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.35667485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06464099
  PAW double counting   =      3520.18914387    -3528.73664207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.40527365
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05183922 eV

  energy without entropy =      -82.05183922  energy(sigma->0) =      -82.05183922


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




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


    POTLOK:  cpu time    0.1099: real time    0.1104
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    5.0710: real time    5.0855
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2370: real time    0.2376
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    5.4277: real time    5.4433

 eigenvalue-minimisations  :  5144
 total energy-change (2. order) :-0.6932447E-03  (-0.1680022E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926892 magnetization 

 Broyden mixing:
  rms(total) = 0.14895E-02    rms(broyden)= 0.14895E-02
  rms(prec ) = 0.20085E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2208
  6.5683  3.0303  2.3302  2.2089  1.4752  1.1623  1.1623  0.9568  1.0926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.25193306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07046201
  PAW double counting   =      3520.59901232    -3529.14788220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.51515802
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05253247 eV

  energy without entropy =      -82.05253247  energy(sigma->0) =      -82.05253247


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




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


    POTLOK:  cpu time    0.1086: real time    0.1093
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    4.8342: real time    4.8483
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2372: real time    0.2379
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    5.1883: real time    5.2038

 eigenvalue-minimisations  :  4780
 total energy-change (2. order) :-0.8504728E-03  (-0.1018729E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927230 magnetization 

 Broyden mixing:
  rms(total) = 0.82552E-03    rms(broyden)= 0.82552E-03
  rms(prec ) = 0.10300E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2315
  7.2133  3.3617  2.5109  2.0458  1.7254  1.1503  1.1503  1.2128  0.9550  0.9894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.26959081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06717360
  PAW double counting   =      3520.31633515    -3528.86575141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.49451596
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05338294 eV

  energy without entropy =      -82.05338294  energy(sigma->0) =      -82.05338294


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




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


    POTLOK:  cpu time    0.1083: real time    0.1088
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    4.9330: real time    4.9481
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2394: real time    0.2400
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    5.2898: real time    5.3060

 eigenvalue-minimisations  :  4936
 total energy-change (2. order) :-0.3694547E-03  (-0.2445998E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926835 magnetization 

 Broyden mixing:
  rms(total) = 0.67341E-03    rms(broyden)= 0.67341E-03
  rms(prec ) = 0.78374E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3955
  7.8251  4.3523  2.5963  2.5963  2.0701  1.5920  1.1508  1.1508  1.0873  1.0093
  0.9207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55669926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06821194
  PAW double counting   =      3520.81797146    -3529.36749379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.20870923
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05375240 eV

  energy without entropy =      -82.05375240  energy(sigma->0) =      -82.05375240


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




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


    POTLOK:  cpu time    0.1083: real time    0.1088
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    4.6481: real time    4.6627
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2370: real time    0.2377
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    5.0012: real time    5.0169

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.3447424E-03  (-0.6514355E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926175 magnetization 

 Broyden mixing:
  rms(total) = 0.46428E-03    rms(broyden)= 0.46427E-03
  rms(prec ) = 0.50049E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3905
  7.9161  5.0247  2.8005  2.5598  1.8131  1.6302  1.6302  1.1613  1.1613  0.9419
  1.0235  1.0235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69212614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06783032
  PAW double counting   =      3520.80909821    -3529.35784231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07402371
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05409714 eV

  energy without entropy =      -82.05409714  energy(sigma->0) =      -82.05409714


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




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


    POTLOK:  cpu time    0.1076: real time    0.1084
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    5.0501: real time    5.0656
       DOS:  cpu time    0.0005: real time    0.0004
    CHARGE:  cpu time    0.2373: real time    0.2378
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    5.4035: real time    5.4204

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) :-0.5355135E-04  (-0.6503934E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926629 magnetization 

 Broyden mixing:
  rms(total) = 0.14814E-03    rms(broyden)= 0.14814E-03
  rms(prec ) = 0.18803E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3972
  8.1977  5.2931  2.9326  2.6131  2.1177  2.1177  1.1893  1.1893  1.3446  1.1872
  0.9655  0.9655  1.0503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75617955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06764736
  PAW double counting   =      3520.71162285    -3529.26061174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.00959611
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05415069 eV

  energy without entropy =      -82.05415069  energy(sigma->0) =      -82.05415069


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




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


    POTLOK:  cpu time    0.1091: real time    0.1099
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    4.6426: real time    4.6574
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2366: real time    0.2373
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    4.9964: real time    5.0126

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) :-0.4593212E-04  (-0.4100338E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926547 magnetization 

 Broyden mixing:
  rms(total) = 0.74956E-04    rms(broyden)= 0.74956E-04
  rms(prec ) = 0.10160E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3822
  8.0294  5.9191  3.0555  2.7004  2.5771  1.8904  1.5974  1.1963  1.1963  0.9422
  1.0420  1.0420  1.0813  1.0813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.77077230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06722800
  PAW double counting   =      3520.68732921    -3529.23631969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99462833
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05419662 eV

  energy without entropy =      -82.05419662  energy(sigma->0) =      -82.05419662


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




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


    POTLOK:  cpu time    0.1091: real time    0.1098
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    4.9637: real time    4.9796
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2373: real time    0.2380
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    5.3189: real time    5.3361

 eigenvalue-minimisations  :  5000
 total energy-change (2. order) :-0.1637488E-04  (-0.7786871E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926542 magnetization 

 Broyden mixing:
  rms(total) = 0.50961E-04    rms(broyden)= 0.50961E-04
  rms(prec ) = 0.67880E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4136
  8.1222  6.3116  3.7304  2.8133  2.4146  1.9532  1.9532  1.1947  1.1947  1.2680
  1.1918  1.1918  0.9565  0.9565  0.9513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.79914845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734839
  PAW double counting   =      3520.69329568    -3529.24235178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96632332
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05421300 eV

  energy without entropy =      -82.05421300  energy(sigma->0) =      -82.05421300


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




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


    POTLOK:  cpu time    0.1101: real time    0.1109
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    4.3020: real time    4.3143
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2903: real time    0.2911
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    4.7116: real time    4.7255

 eigenvalue-minimisations  :  4060
 total energy-change (2. order) :-0.1173978E-04  (-0.4849472E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926518 magnetization 

 Broyden mixing:
  rms(total) = 0.25571E-04    rms(broyden)= 0.25571E-04
  rms(prec ) = 0.34242E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4638
  8.0913  7.0493  4.4289  2.8635  2.4678  2.4678  1.8796  1.5779  1.2051  1.2051
  1.1384  1.1384  1.0185  1.0185  0.9528  0.9181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82065256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734086
  PAW double counting   =      3520.66774927    -3529.21676131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94486748
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422474 eV

  energy without entropy =      -82.05422474  energy(sigma->0) =      -82.05422474


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




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


    POTLOK:  cpu time    0.1093: real time    0.1099
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    4.2609: real time    4.2730
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2379: real time    0.2384
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    4.6191: real time    4.6323

 eigenvalue-minimisations  :  3952
 total energy-change (2. order) :-0.4220285E-05  (-0.6625954E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926487 magnetization 

 Broyden mixing:
  rms(total) = 0.30885E-04    rms(broyden)= 0.30885E-04
  rms(prec ) = 0.33702E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5362
  7.8809  7.8809  4.8756  3.0994  2.5823  2.5823  2.2340  1.8617  1.5469  1.1884
  1.1884  1.1728  1.1728  0.9700  0.9700  0.9824  0.9261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83124488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735022
  PAW double counting   =      3520.70864032    -3529.25763066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93431044
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422896 eV

  energy without entropy =      -82.05422896  energy(sigma->0) =      -82.05422896


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




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


    POTLOK:  cpu time    0.1100: real time    0.1106
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    4.1968: real time    4.2096
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2374: real time    0.2381
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    4.5545: real time    4.5686

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.2534905E-05  (-0.3834633E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926526 magnetization 

 Broyden mixing:
  rms(total) = 0.12241E-04    rms(broyden)= 0.12241E-04
  rms(prec ) = 0.13179E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5176
  8.1750  8.1750  5.3209  3.4426  2.6860  2.5280  2.1769  1.9254  1.5210  1.1935
  1.1935  1.1615  1.1615  0.9800  0.9791  0.9791  0.8586  0.8586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83890082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736694
  PAW double counting   =      3520.69698537    -3529.24599326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92665621
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423149 eV

  energy without entropy =      -82.05423149  energy(sigma->0) =      -82.05423149


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




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


    POTLOK:  cpu time    0.1101: real time    0.1107
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    4.3246: real time    4.3391
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2371: real time    0.2378
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    4.6813: real time    4.6971

 eigenvalue-minimisations  :  3952
 total energy-change (2. order) :-0.3584564E-06  (-0.3945809E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926514 magnetization 

 Broyden mixing:
  rms(total) = 0.86093E-05    rms(broyden)= 0.86091E-05
  rms(prec ) = 0.91667E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5405
  8.6445  8.3948  5.6032  3.8139  2.8048  2.3627  2.3627  1.9254  1.5841  1.3024
  1.3024  1.1585  1.1585  1.0897  0.9626  0.9626  1.0044  0.9485  0.8843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83987770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736631
  PAW double counting   =      3520.69793338    -3529.24694113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92567920
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423185 eV

  energy without entropy =      -82.05423185  energy(sigma->0) =      -82.05423185


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




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


    POTLOK:  cpu time    0.1102: real time    0.1109
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    3.9754: real time    3.9889
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2364: real time    0.2369
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    4.3318: real time    4.3466

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.2714964E-06  (-0.1864338E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926511 magnetization 

 Broyden mixing:
  rms(total) = 0.41451E-05    rms(broyden)= 0.41451E-05
  rms(prec ) = 0.44022E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5394
  9.1689  8.2618  5.7668  4.0202  2.8047  2.5199  2.5199  1.9304  1.9304  1.3378
  1.1720  1.1720  1.2297  1.2297  1.0441  0.9728  0.9728  0.9505  0.8915  0.8915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84013300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736790
  PAW double counting   =      3520.69893880    -3529.24794506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92542727
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423212 eV

  energy without entropy =      -82.05423212  energy(sigma->0) =      -82.05423212


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




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


    POTLOK:  cpu time    0.1105: real time    0.1112
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    4.1529: real time    4.1652
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2366: real time    0.2373
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    4.5097: real time    4.5235

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.1057224E-06  (-0.1048632E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926508 magnetization 

 Broyden mixing:
  rms(total) = 0.15667E-05    rms(broyden)= 0.15667E-05
  rms(prec ) = 0.16427E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5130
  9.3350  8.2472  5.8207  4.1000  2.8984  2.5862  2.3406  2.3406  1.8350  1.4277
  1.2091  1.2091  1.1641  1.1641  1.1810  1.1810  1.0227  0.9516  0.9516  0.9239
  0.8843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83996129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736555
  PAW double counting   =      3520.69597086    -3529.24497572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92559811
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423223 eV

  energy without entropy =      -82.05423223  energy(sigma->0) =      -82.05423223


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




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


    POTLOK:  cpu time    0.1112: real time    0.1117
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    4.2401: real time    4.2530
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2373: real time    0.2378
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    4.5989: real time    4.6129

 eigenvalue-minimisations  :  3952
 total energy-change (2. order) :-0.2485831E-07  (-0.1924697E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926509 magnetization 

 Broyden mixing:
  rms(total) = 0.49408E-06    rms(broyden)= 0.49406E-06
  rms(prec ) = 0.54157E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5007
  9.3817  8.2910  5.8852  4.3348  3.0865  2.7809  2.5093  2.1836  1.8367  1.6188
  1.3299  1.3299  1.1810  1.1810  1.1640  1.1640  1.0947  0.9504  0.9504  0.9398
  0.9107  0.9107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83987142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736204
  PAW double counting   =      3520.69605349    -3529.24505830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92568455
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423225 eV

  energy without entropy =      -82.05423225  energy(sigma->0) =      -82.05423225


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




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


    POTLOK:  cpu time    0.1119: real time    0.1125
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    3.9800: real time    3.9920
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2373: real time    0.2380
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    4.3396: real time    4.3529

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.1088119E-07  (-0.8262816E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926509 magnetization 

 Broyden mixing:
  rms(total) = 0.62905E-06    rms(broyden)= 0.62904E-06
  rms(prec ) = 0.65511E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4476
  9.3970  8.2901  5.8929  4.3653  3.1685  2.7938  2.4842  1.9586  1.9586  1.6998
  1.3898  1.3898  1.2297  1.2297  1.1767  1.1767  1.1310  0.9465  0.9465  0.9621
  0.9621  0.8994  0.8451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83981014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736107
  PAW double counting   =      3520.69620835    -3529.24521350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92574454
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423226 eV

  energy without entropy =      -82.05423226  energy(sigma->0) =      -82.05423226


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




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


    POTLOK:  cpu time    0.1124: real time    0.1130
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    4.6097: real time    4.6238
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    4.7242: real time    4.7390

 eigenvalue-minimisations  :  4404
 total energy-change (2. order) :-0.1778972E-08  (-0.1000163E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83982965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736138
  PAW double counting   =      3520.69608584    -3529.24509128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92572505
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423227 eV

  energy without entropy =      -82.05423227  energy(sigma->0) =      -82.05423227


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




 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 :  -3.0380     XC(G=0):  -1.9598     alpha+bet : -1.6608


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7165      2.00000
      2     -21.3816      2.00000
      3     -20.6296      2.00000
      4     -20.4253      2.00000
      5     -17.2649      2.00000
      6     -15.5161      2.00000
      7     -14.8875      2.00000
      8     -13.4850      2.00000
      9     -12.6372      2.00000
     10     -12.2239      2.00000
     11     -11.0312      2.00000
     12     -11.0289      2.00000
     13      -9.9204      2.00000
     14      -9.3140      2.00000
     15      -8.4783      2.00000
     16      -7.6971      2.00000
     17      -5.1007      2.00000
     18      -4.0455      2.00000
     19      -3.7239      2.00000
     20      -3.1672      2.00000
     21       0.4817      0.00000
     22       0.5559      0.00000
     23       1.3728      0.00000
     24       1.5921      0.00000
     25       1.9582      0.00000
     26       2.3831      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.0833    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6688      2.00000
      2     -21.3465      2.00000
      3     -20.7114      2.00000
      4     -20.6061      2.00000
      5     -16.9273      2.00000
      6     -15.7140      2.00000
      7     -15.1038      2.00000
      8     -13.3756      2.00000
      9     -12.5976      2.00000
     10     -11.9888      2.00000
     11     -10.9896      2.00000
     12     -10.8530      2.00000
     13      -9.9522      2.00000
     14      -9.3983      2.00000
     15      -8.5693      2.00000
     16      -7.7671      2.00000
     17      -5.0751      2.00000
     18      -4.0903      2.00000
     19      -3.8065      2.00000
     20      -3.2094      2.00000
     21       0.5221      0.00000
     22       0.6092      0.00000
     23       1.4373      0.00000
     24       1.6542      0.00000
     25       2.0190      0.00000
     26       2.4388      0.00000
     27       2.6139      0.00000
     28       2.8499      0.00000

 k-point     3 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5260      2.00000
      2     -21.3452      2.00000
      3     -21.2436      2.00000
      4     -20.5414      2.00000
      5     -16.1660      2.00000
      6     -16.1442      2.00000
      7     -15.5854      2.00000
      8     -13.1441      2.00000
      9     -12.4825      2.00000
     10     -11.4408      2.00000
     11     -10.8766      2.00000
     12     -10.4007      2.00000
     13     -10.0620      2.00000
     14      -9.6237      2.00000
     15      -8.8158      2.00000
     16      -7.9481      2.00000
     17      -4.9935      2.00000
     18      -4.2440      2.00000
     19      -4.0317      2.00000
     20      -3.3318      2.00000
     21       0.6505      0.00000
     22       0.7727      0.00000
     23       1.6312      0.00000
     24       1.8416      0.00000
     25       2.2026      0.00000
     26       2.6088      0.00000
     27       3.0079      0.00000
     28       3.0184      0.00000

 k-point     4 :       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       1.9549      0.00000
     24       2.1564      0.00000
     25       2.5121      0.00000
     26       2.8919      0.00000
     27       3.2331      0.00000
     28       3.4441      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9591      2.00000
      2     -22.7835      2.00000
      3     -20.8754      2.00000
      4     -20.3823      2.00000
      5     -17.0736      2.00000
      6     -16.6454      2.00000
      7     -14.1968      2.00000
      8     -12.5173      2.00000
      9     -12.1108      2.00000
     10     -10.8408      2.00000
     11     -10.6083      2.00000
     12     -10.5822      2.00000
     13      -9.6921      2.00000
     14      -9.4075      2.00000
     15      -9.3368      2.00000
     16      -8.4483      2.00000
     17      -4.8329      2.00000
     18      -4.6741      2.00000
     19      -4.6562      2.00000
     20      -3.7447      2.00000
     21       1.2258      0.00000
     22       1.4625      0.00000
     23       2.4090      0.00000
     24       2.5974      0.00000
     25       2.9507      0.00000
     26       3.1930      0.00000
     27       3.3184      0.00000
     28       3.4699      0.00000

 k-point     6 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5388      2.00000
      2     -23.4432      2.00000
      3     -20.6570      2.00000
      4     -20.3764      2.00000
      5     -17.3001      2.00000
      6     -17.0520      2.00000
      7     -13.2585      2.00000
      8     -12.1217      2.00000
      9     -12.0639      2.00000
     10     -11.2258      2.00000
     11     -10.9024      2.00000
     12     -10.6521      2.00000
     13      -9.3946      2.00000
     14      -9.2642      2.00000
     15      -9.0259      2.00000
     16      -8.7615      2.00000
     17      -5.0592      2.00000
     18      -4.9495      2.00000
     19      -4.4327      2.00000
     20      -3.9773      2.00000
     21       1.6739      0.00000
     22       1.9917      0.00000
     23       2.7385      0.00000
     24       2.9932      0.00000
     25       3.0765      0.00000
     26       3.2597      0.00000
     27       3.3602      0.00000
     28       3.5173      0.00000

 k-point     7 :       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       3.7068      0.00000
     28       3.7069      0.00000

 k-point     8 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -25.6782      2.00000
      2     -21.7182      2.00000
      3     -20.3952      2.00000
      4     -20.3296      2.00000
      5     -17.2480      2.00000
      6     -15.8394      2.00000
      7     -14.5382      2.00000
      8     -13.4311      2.00000
      9     -12.7564      2.00000
     10     -12.3741      2.00000
     11     -10.9979      2.00000
     12     -10.8348      2.00000
     13      -9.8961      2.00000
     14      -9.2767      2.00000
     15      -8.5729      2.00000
     16      -7.6746      2.00000
     17      -5.1361      2.00000
     18      -4.0600      2.00000
     19      -3.7494      2.00000
     20      -3.2021      2.00000
     21       0.5145      0.00000
     22       0.5870      0.00000
     23       1.4272      0.00000
     24       1.6456      0.00000
     25       1.9992      0.00000
     26       2.4347      0.00000
     27       2.5134      0.00000
     28       2.5984      0.00000

 k-point     9 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -25.6306      2.00000
      2     -21.6804      2.00000
      3     -20.6803      2.00000
      4     -20.3144      2.00000
      5     -16.9134      2.00000
      6     -16.0275      2.00000
      7     -14.7563      2.00000
      8     -13.3140      2.00000
      9     -12.7123      2.00000
     10     -12.1498      2.00000
     11     -10.9694      2.00000
     12     -10.6576      2.00000
     13      -9.9277      2.00000
     14      -9.3585      2.00000
     15      -8.6543      2.00000
     16      -7.7413      2.00000
     17      -5.1135      2.00000
     18      -4.1042      2.00000
     19      -3.8305      2.00000
     20      -3.2459      2.00000
     21       0.5554      0.00000
     22       0.6397      0.00000
     23       1.4917      0.00000
     24       1.7078      0.00000
     25       2.0591      0.00000
     26       2.4899      0.00000
     27       2.6357      0.00000
     28       2.7238      0.00000

 k-point    10 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -25.4880      2.00000
      2     -21.5690      2.00000
      3     -21.3127      2.00000
      4     -20.2773      2.00000
      5     -16.4474      2.00000
      6     -16.1391      2.00000
      7     -15.2458      2.00000
      8     -13.0719      2.00000
      9     -12.5824      2.00000
     10     -11.6081      2.00000
     11     -10.8996      2.00000
     12     -10.2210      2.00000
     13     -10.0261      2.00000
     14      -9.5769      2.00000
     15      -8.8663      2.00000
     16      -7.9220      2.00000
     17      -5.0397      2.00000
     18      -4.2555      2.00000
     19      -4.0517      2.00000
     20      -3.3725      2.00000
     21       0.6852      0.00000
     22       0.8009      0.00000
     23       1.6854      0.00000
     24       1.8955      0.00000
     25       2.2400      0.00000
     26       2.6604      0.00000
     27       2.9483      0.00000
     28       3.0001      0.00000

 k-point    11 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -25.2511      2.00000
      2     -22.0367      2.00000
      3     -21.3895      2.00000
      4     -20.2463      2.00000
      5     -16.8842      2.00000
      6     -15.8122      2.00000
      7     -15.1996      2.00000
      8     -12.7807      2.00000
      9     -12.3792      2.00000
     10     -11.0069      2.00000
     11     -10.8622      2.00000
     12     -10.1596      2.00000
     13      -9.8948      2.00000
     14      -9.6394      2.00000
     15      -9.1423      2.00000
     16      -8.1678      2.00000
     17      -4.9064      2.00000
     18      -4.5228      2.00000
     19      -4.3593      2.00000
     20      -3.5655      2.00000
     21       0.9186      0.00000
     22       1.0791      0.00000
     23       2.0087      0.00000
     24       2.2106      0.00000
     25       2.5453      0.00000
     26       2.9412      0.00000
     27       3.2398      0.00000
     28       3.3107      0.00000

 k-point    12 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1     -24.9216      2.00000
      2     -22.7484      2.00000
      3     -21.1533      2.00000
      4     -20.2688      2.00000
      5     -17.1937      2.00000
      6     -16.3570      2.00000
      7     -14.2342      2.00000
      8     -12.4398      2.00000
      9     -12.1535      2.00000
     10     -10.9885      2.00000
     11     -10.8268      2.00000
     12     -10.2425      2.00000
     13      -9.7938      2.00000
     14      -9.3820      2.00000
     15      -9.2125      2.00000
     16      -8.4422      2.00000
     17      -4.8353      2.00000
     18      -4.7193      2.00000
     19      -4.6855      2.00000
     20      -3.7962      2.00000
     21       1.2642      0.00000
     22       1.4812      0.00000
     23       2.4623      0.00000
     24       2.6508      0.00000
     25       2.9786      0.00000
     26       3.1118      0.00000
     27       3.4032      0.00000
     28       3.5781      0.00000

 k-point    13 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1     -24.5016      2.00000
      2     -23.4072      2.00000
      3     -20.8815      2.00000
      4     -20.3898      2.00000
      5     -17.2885      2.00000
      6     -16.8205      2.00000
      7     -13.3351      2.00000
      8     -12.1334      2.00000
      9     -12.0466      2.00000
     10     -11.1680      2.00000
     11     -11.0823      2.00000
     12     -10.4492      2.00000
     13      -9.3647      2.00000
     14      -9.3478      2.00000
     15      -8.9721      2.00000
     16      -8.7523      2.00000
     17      -5.0607      2.00000
     18      -4.9575      2.00000
     19      -4.4995      2.00000
     20      -4.0351      2.00000
     21       1.7129      0.00000
     22       2.0044      0.00000
     23       2.7302      0.00000
     24       3.0458      0.00000
     25       3.1387      0.00000
     26       3.3083      0.00000
     27       3.3499      0.00000
     28       3.5379      0.00000

 k-point    14 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -23.9954      2.00000
      2     -23.9944      2.00000
      3     -20.6102      2.00000
      4     -20.6090      2.00000
      5     -17.1515      2.00000
      6     -17.1487      2.00000
      7     -12.5899      2.00000
      8     -12.5874      2.00000
      9     -11.6127      2.00000
     10     -11.6112      2.00000
     11     -10.8215      2.00000
     12     -10.8203      2.00000
     13      -9.0917      2.00000
     14      -9.0902      2.00000
     15      -9.0221      2.00000
     16      -9.0208      2.00000
     17      -5.1043      2.00000
     18      -5.0997      2.00000
     19      -4.2704      2.00000
     20      -4.2677      2.00000
     21       2.2256      0.00000
     22       2.2260      0.00000
     23       2.6353      0.00000
     24       2.6370      0.00000
     25       3.1867      0.00000
     26       3.1873      0.00000
     27       3.7579      0.00000
     28       3.7580      0.00000

 k-point    15 :      -0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1     -24.5016      2.00000
      2     -23.4072      2.00000
      3     -20.8814      2.00000
      4     -20.3899      2.00000
      5     -17.2880      2.00000
      6     -16.8210      2.00000
      7     -13.3349      2.00000
      8     -12.1341      2.00000
      9     -12.0465      2.00000
     10     -11.1682      2.00000
     11     -11.0819      2.00000
     12     -10.4490      2.00000
     13      -9.3646      2.00000
     14      -9.3467      2.00000
     15      -8.9730      2.00000
     16      -8.7526      2.00000
     17      -5.0609      2.00000
     18      -4.9572      2.00000
     19      -4.5000      2.00000
     20      -4.0346      2.00000
     21       1.7128      0.00000
     22       2.0044      0.00000
     23       2.7299      0.00000
     24       3.0458      0.00000
     25       3.1389      0.00000
     26       3.3085      0.00000
     27       3.3501      0.00000
     28       3.5378      0.00000

 k-point    16 :      -0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1     -24.9216      2.00000
      2     -22.7484      2.00000
      3     -21.1533      2.00000
      4     -20.2689      2.00000
      5     -17.1932      2.00000
      6     -16.3575      2.00000
      7     -14.2341      2.00000
      8     -12.4396      2.00000
      9     -12.1539      2.00000
     10     -10.9887      2.00000
     11     -10.8270      2.00000
     12     -10.2416      2.00000
     13      -9.7926      2.00000
     14      -9.3820      2.00000
     15      -9.2134      2.00000
     16      -8.4426      2.00000
     17      -4.8355      2.00000
     18      -4.7199      2.00000
     19      -4.6852      2.00000
     20      -3.7958      2.00000
     21       1.2641      0.00000
     22       1.4812      0.00000
     23       2.4623      0.00000
     24       2.6507      0.00000
     25       2.9785      0.00000
     26       3.1112      0.00000
     27       3.4032      0.00000
     28       3.5936      0.00000

 k-point    17 :      -0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -25.2511      2.00000
      2     -22.0367      2.00000
      3     -21.3894      2.00000
      4     -20.2464      2.00000
      5     -16.8837      2.00000
      6     -15.8129      2.00000
      7     -15.1996      2.00000
      8     -12.7806      2.00000
      9     -12.3793      2.00000
     10     -11.0065      2.00000
     11     -10.8628      2.00000
     12     -10.1586      2.00000
     13      -9.8942      2.00000
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     17      -4.9069      2.00000
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     25       2.5453      0.00000
     26       2.9409      0.00000
     27       3.2395      0.00000
     28       3.3106      0.00000

 k-point    18 :      -0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -25.4880      2.00000
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     25       2.2400      0.00000
     26       2.6603      0.00000
     27       2.9485      0.00000
     28       3.0002      0.00000

 k-point    19 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -25.6306      2.00000
      2     -21.6804      2.00000
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     17      -5.1138      2.00000
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     21       0.5554      0.00000
     22       0.6397      0.00000
     23       1.4917      0.00000
     24       1.7078      0.00000
     25       2.0591      0.00000
     26       2.4899      0.00000
     27       2.6359      0.00000
     28       2.7241      0.00000

 k-point    20 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.5640      2.00000
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     11     -10.9521      2.00000
     12     -10.4342      2.00000
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     14      -9.1676      2.00000
     15      -8.8134      2.00000
     16      -7.6362      2.00000
     17      -5.2202      2.00000
     18      -4.1040      2.00000
     19      -3.8371      2.00000
     20      -3.3056      2.00000
     21       0.6177      0.00000
     22       0.6813      0.00000
     23       1.5905      0.00000
     24       1.8067      0.00000
     25       2.1162      0.00000
     26       2.5835      0.00000
     27       2.6015      0.00000
     28       2.6294      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.5164      2.00000
      2     -22.2368      2.00000
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     10     -12.3816      2.00000
     11     -10.9551      2.00000
     12     -10.2681      2.00000
     13      -9.8814      2.00000
     14      -9.2398      2.00000
     15      -8.8662      2.00000
     16      -7.6940      2.00000
     17      -5.2068      2.00000
     18      -4.1464      2.00000
     19      -3.9147      2.00000
     20      -3.3535      2.00000
     21       0.6601      0.00000
     22       0.7321      0.00000
     23       1.6547      0.00000
     24       1.8692      0.00000
     25       2.1729      0.00000
     26       2.6404      0.00000
     27       2.7066      0.00000
     28       2.7269      0.00000

 k-point    22 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.3741      2.00000
      2     -22.1155      2.00000
      3     -21.2159      2.00000
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     10     -11.8992      2.00000
     11     -10.9985      2.00000
     12      -9.9449      2.00000
     13      -9.8822      2.00000
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     16      -7.8667      2.00000
     17      -5.1560      2.00000
     18      -4.2906      2.00000
     19      -4.1260      2.00000
     20      -3.4907      2.00000
     21       0.7940      0.00000
     22       0.8864      0.00000
     23       1.8475      0.00000
     24       2.0576      0.00000
     25       2.3438      0.00000
     26       2.8136      0.00000
     27       2.9104      0.00000
     28       3.0222      0.00000

 k-point    23 :       0.2500    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.1379      2.00000
      2     -21.9355      2.00000
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     10     -11.2651      2.00000
     11     -11.1621      2.00000
     12      -9.9664      2.00000
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     14      -9.3414      2.00000
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     18      -4.5457      2.00000
     19      -4.4206      2.00000
     20      -3.6971      2.00000
     21       1.0328      0.00000
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     25       2.6333      0.00000
     26       3.0720      0.00000
     27       3.2101      0.00000
     28       3.2526      0.00000

 k-point    24 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -24.8092      2.00000
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     10     -11.3998      2.00000
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     17      -4.8877      2.00000
     18      -4.8480      2.00000
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     20      -3.9415      2.00000
     21       1.3828      0.00000
     22       1.5379      0.00000
     23       2.6208      0.00000
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     25       3.0218      0.00000
     26       3.0471      0.00000
     27       3.5665      0.00000
     28       3.6068      0.00000

 k-point    25 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1     -24.3904      2.00000
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     10     -11.2458      2.00000
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     12     -10.1898      2.00000
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     20      -4.1961      2.00000
     21       1.8324      0.00000
     22       2.0429      0.00000
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     24       3.2005      0.00000
     25       3.2923      0.00000
     26       3.3200      0.00000
     27       3.4442      0.00000
     28       3.5844      0.00000

 k-point    26 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -23.8858      2.00000
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     10     -11.4103      2.00000
     11     -10.7101      2.00000
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     20      -4.4451      2.00000
     21       2.3364      0.00000
     22       2.3371      0.00000
     23       2.6500      0.00000
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     25       3.2896      0.00000
     26       3.2904      0.00000
     27       3.9027      0.00000
     28       3.9028      0.00000

 k-point    27 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1     -24.3904      2.00000
      2     -23.2997      2.00000
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     20      -4.1953      2.00000
     21       1.8322      0.00000
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     24       3.2005      0.00000
     25       3.2927      0.00000
     26       3.3203      0.00000
     27       3.4443      0.00000
     28       3.5840      0.00000

 k-point    28 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -24.8092      2.00000
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     10     -11.3997      2.00000
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     20      -3.9407      2.00000
     21       1.3826      0.00000
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     25       3.0214      0.00000
     26       3.0469      0.00000
     27       3.5664      0.00000
     28       3.6066      0.00000

 k-point    29 :      -0.2500    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.1379      2.00000
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     20      -3.6964      2.00000
     21       1.0326      0.00000
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     25       2.6332      0.00000
     26       3.0714      0.00000
     27       3.2100      0.00000
     28       3.2526      0.00000

 k-point    30 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.3741      2.00000
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     10     -11.8978      2.00000
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     17      -5.1567      2.00000
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     20      -3.4903      2.00000
     21       0.7939      0.00000
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     23       1.8475      0.00000
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     25       2.3438      0.00000
     26       2.8134      0.00000
     27       2.9106      0.00000
     28       3.0223      0.00000

 k-point    31 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -25.5164      2.00000
      2     -22.2368      2.00000
      3     -20.5884      2.00000
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     10     -12.3803      2.00000
     11     -10.9554      2.00000
     12     -10.2687      2.00000
     13      -9.8808      2.00000
     14      -9.2396      2.00000
     15      -8.8664      2.00000
     16      -7.6942      2.00000
     17      -5.2072      2.00000
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     19      -3.9144      2.00000
     20      -3.3533      2.00000
     21       0.6600      0.00000
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     23       1.6547      0.00000
     24       1.8692      0.00000
     25       2.1729      0.00000
     26       2.6404      0.00000
     27       2.7068      0.00000
     28       2.7271      0.00000

 k-point    32 :       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
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      7     -13.5069      2.00000
      8     -13.4028      2.00000
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     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       1.8625      0.00000
     24       2.0767      0.00000
     25       2.3043      0.00000
     26       2.6887      0.00000
     27       2.8094      0.00000
     28       2.8516      0.00000

 k-point    33 :       0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.3273      2.00000
      2     -22.8113      2.00000
      3     -20.4392      2.00000
      4     -19.5896      2.00000
      5     -16.8293      2.00000
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      8     -13.3284      2.00000
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     10     -12.2923      2.00000
     11     -11.0256      2.00000
     12      -9.8799      2.00000
     13      -9.8596      2.00000
     14      -9.1446      2.00000
     15      -9.0396      2.00000
     16      -7.6647      2.00000
     17      -5.2970      2.00000
     18      -4.2140      2.00000
     19      -4.0782      2.00000
     20      -3.5236      2.00000
     21       0.8468      0.00000
     22       0.8989      0.00000
     23       1.9263      0.00000
     24       2.1396      0.00000
     25       2.3567      0.00000
     26       2.7977      0.00000
     27       2.8637      0.00000
     28       2.9139      0.00000

 k-point    34 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.1856      2.00000
      2     -22.6833      2.00000
      3     -21.0577      2.00000
      4     -19.7594      2.00000
      5     -16.9773      2.00000
      6     -16.1375      2.00000
      7     -14.1315      2.00000
      8     -13.1076      2.00000
      9     -12.7904      2.00000
     10     -11.9886      2.00000
     11     -11.2149      2.00000
     12      -9.8645      2.00000
     13      -9.5982      2.00000
     14      -9.1666      2.00000
     15      -9.1445      2.00000
     16      -7.8160      2.00000
     17      -5.2833      2.00000
     18      -4.3450      2.00000
     19      -4.2815      2.00000
     20      -3.6733      2.00000
     21       0.9868      0.00000
     22       1.0440      0.00000
     23       2.1172      0.00000
     24       2.3291      0.00000
     25       2.5122      0.00000
     26       3.0067      0.00000
     27       3.0289      0.00000
     28       3.1571      0.00000

 k-point    35 :       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       2.4347      0.00000
     24       2.6450      0.00000
     25       2.7747      0.00000
     26       3.1124      0.00000
     27       3.2400      0.00000
     28       3.4073      0.00000

 k-point    36 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.6232      2.00000
      2     -22.4711      2.00000
      3     -22.1830      2.00000
      4     -20.4801      2.00000
      5     -16.9620      2.00000
      6     -15.3049      2.00000
      7     -14.5762      2.00000
      8     -12.4066      2.00000
      9     -11.8890      2.00000
     10     -11.7743      2.00000
     11     -10.9152      2.00000
     12      -9.7976      2.00000
     13      -9.7459      2.00000
     14      -9.2608      2.00000
     15      -8.8325      2.00000
     16      -8.4181      2.00000
     17      -5.1073      2.00000
     18      -4.8841      2.00000
     19      -4.8461      2.00000
     20      -4.1544      2.00000
     21       1.5879      0.00000
     22       1.6528      0.00000
     23       2.8788      0.00000
     24       2.9146      0.00000
     25       3.1087      0.00000
     26       3.1620      0.00000
     27       3.5786      0.00000
     28       3.8019      0.00000

 k-point    37 :       0.4167    0.2500    0.0000
  band No.  band energies     occupation 
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     25       3.4554      0.00000
     26       3.4931      0.00000
     27       3.6839      0.00000
     28       3.7020      0.00000

 k-point    38 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -23.7046      2.00000
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     23       2.7064      0.00000
     24       2.7075      0.00000
     25       3.4512      0.00000
     26       3.4519      0.00000
     27       4.0887      0.00000
     28       4.0893      0.00000

 k-point    39 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.2065      2.00000
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     15      -8.8629      2.00000
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     18      -5.0883      2.00000
     19      -4.9306      2.00000
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     21       2.0366      0.00000
     22       2.1316      0.00000
     23       2.8106      0.00000
     24       3.3050      0.00000
     25       3.4554      0.00000
     26       3.4934      0.00000
     27       3.6838      0.00000
     28       3.7018      0.00000

 k-point    40 :      -0.3333    0.2500    0.0000
  band No.  band energies     occupation 
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     23       2.8788      0.00000
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     25       3.1087      0.00000
     26       3.1617      0.00000
     27       3.5789      0.00000
     28       3.8008      0.00000

 k-point    41 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.9504      2.00000
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     10     -11.5415      2.00000
     11     -11.4815      2.00000
     12      -9.8046      2.00000
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     14      -9.2010      2.00000
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     18      -4.5898      2.00000
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     20      -3.8937      2.00000
     21       1.2327      0.00000
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     24       2.6450      0.00000
     25       2.7746      0.00000
     26       3.1119      0.00000
     27       3.2404      0.00000
     28       3.4242      0.00000

 k-point    42 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.1856      2.00000
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     26       3.0073      0.00000
     27       3.0288      0.00000
     28       3.1150      0.00000

 k-point    43 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
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     27       2.8638      0.00000
     28       2.9138      0.00000

 k-point    44 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
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 k-point    45 :       0.0833    0.3333    0.0000
  band No.  band energies     occupation 
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     27       3.0436      0.00000
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 k-point    46 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
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     26       3.0249      0.00000
     27       3.0526      0.00000
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 k-point    47 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
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 k-point    48 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
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 k-point    49 :       0.4167    0.3333    0.0000
  band No.  band energies     occupation 
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     27       3.9275      0.00000
     28       4.0397      0.00000

 k-point    50 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
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     11     -10.4412      2.00000
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     17      -5.2899      2.00000
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     25       3.6409      0.00000
     26       3.6414      0.00000
     27       4.2077      0.00000
     28       4.2088      0.00000

 k-point    51 :      -0.4167    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.9521      2.00000
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     17      -5.2408      2.00000
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     20      -4.6858      2.00000
     21       2.3256      0.00000
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     25       3.7187      0.00000
     26       3.7604      0.00000
     27       3.9275      0.00000
     28       4.0396      0.00000

 k-point    52 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
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     12      -9.6788      2.00000
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     14      -9.2337      2.00000
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     17      -5.3106      2.00000
     18      -5.0477      2.00000
     19      -4.9004      2.00000
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     21       1.8767      0.00000
     22       1.8809      0.00000
     23       2.8653      0.00000
     24       3.1706      0.00000
     25       3.3303      0.00000
     26       3.4799      0.00000
     27       3.5257      0.00000
     28       3.9052      0.00000

 k-point    53 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.6906      2.00000
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     10     -11.9787      2.00000
     11     -11.3589      2.00000
     12      -9.7506      2.00000
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     14      -9.2968      2.00000
     15      -8.7126      2.00000
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     17      -5.3584      2.00000
     18      -4.7807      2.00000
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     20      -4.1242      2.00000
     21       1.5233      0.00000
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     23       2.7895      0.00000
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     25       2.9818      0.00000
     26       3.0468      0.00000
     27       3.1866      0.00000
     28       3.6005      0.00000

 k-point    54 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -24.9243      2.00000
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     10     -11.6581      2.00000
     11     -11.5518      2.00000
     12      -9.8591      2.00000
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     14      -9.3603      2.00000
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     17      -5.3495      2.00000
     18      -4.5254      2.00000
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     20      -3.8934      2.00000
     21       1.2702      0.00000
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     26       3.0248      0.00000
     27       3.0526      0.00000
     28       3.3251      0.00000

 k-point    55 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.0652      2.00000
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      3     -20.2401      2.00000
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     10     -11.8783      2.00000
     11     -11.2327      2.00000
     12      -9.9306      2.00000
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     14      -9.4091      2.00000
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     17      -5.3144      2.00000
     18      -4.3644      2.00000
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     21       1.1238      0.00000
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     26       2.8658      0.00000
     27       3.0439      0.00000
     28       3.1987      0.00000

 k-point    56 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1     -24.7794      2.00000
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     10     -11.4483      2.00000
     11     -11.4049      2.00000
     12     -10.3312      2.00000
     13      -9.5380      2.00000
     14      -9.5157      2.00000
     15      -8.4076      2.00000
     16      -7.8117      2.00000
     17      -5.1711      2.00000
     18      -4.6134      2.00000
     19      -4.1831      2.00000
     20      -3.8961      2.00000
     21       1.4344      0.00000
     22       1.5109      0.00000
     23       2.4834      0.00000
     24       2.6240      0.00000
     25       2.7731      0.00000
     26       2.9600      0.00000
     27       3.1858      0.00000
     28       3.4330      0.00000

 k-point    57 :       0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1     -24.7327      2.00000
      2     -23.8751      2.00000
      3     -20.0051      2.00000
      4     -19.5569      2.00000
      5     -16.9505      2.00000
      6     -16.8073      2.00000
      7     -13.8186      2.00000
      8     -13.7523      2.00000
      9     -12.5220      2.00000
     10     -11.5740      2.00000
     11     -11.3447      2.00000
     12     -10.2635      2.00000
     13      -9.4866      2.00000
     14      -9.4747      2.00000
     15      -8.3987      2.00000
     16      -7.8194      2.00000
     17      -5.2069      2.00000
     18      -4.6681      2.00000
     19      -4.2373      2.00000
     20      -3.9543      2.00000
     21       1.4842      0.00000
     22       1.5584      0.00000
     23       2.5275      0.00000
     24       2.6786      0.00000
     25       2.8344      0.00000
     26       3.0211      0.00000
     27       3.2081      0.00000
     28       3.4226      0.00000

 k-point    58 :       0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1     -24.5931      2.00000
      2     -23.7394      2.00000
      3     -20.5839      2.00000
      4     -20.0160      2.00000
      5     -16.7614      2.00000
      6     -16.3229      2.00000
      7     -13.4308      2.00000
      8     -13.2265      2.00000
      9     -12.9889      2.00000
     10     -11.9801      2.00000
     11     -11.1455      2.00000
     12     -10.1212      2.00000
     13      -9.4089      2.00000
     14      -9.3569      2.00000
     15      -8.3895      2.00000
     16      -7.8849      2.00000
     17      -5.2926      2.00000
     18      -4.8225      2.00000
     19      -4.3857      2.00000
     20      -4.1150      2.00000
     21       1.6366      0.00000
     22       1.6966      0.00000
     23       2.6518      0.00000
     24       2.7927      0.00000
     25       3.0049      0.00000
     26       3.1716      0.00000
     27       3.2009      0.00000
     28       3.4974      0.00000

 k-point    59 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1     -24.3615      2.00000
      2     -23.5147      2.00000
      3     -21.2618      2.00000
      4     -20.6000      2.00000
      5     -16.4965      2.00000
      6     -15.7965      2.00000
      7     -13.5969      2.00000
      8     -12.8734      2.00000
      9     -12.4471      2.00000
     10     -12.4318      2.00000
     11     -10.9105      2.00000
     12      -9.9653      2.00000
     13      -9.3068      2.00000
     14      -9.3010      2.00000
     15      -8.4283      2.00000
     16      -8.0813      2.00000
     17      -5.3812      2.00000
     18      -5.0425      2.00000
     19      -4.6079      2.00000
     20      -4.3476      2.00000
     21       1.8949      0.00000
     22       1.9160      0.00000
     23       2.8111      0.00000
     24       2.8167      0.00000
     25       3.1440      0.00000
     26       3.3718      0.00000
     27       3.4774      0.00000
     28       3.6258      0.00000

 k-point    60 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1     -24.0397      2.00000
      2     -23.2035      2.00000
      3     -21.9381      2.00000
      4     -21.2122      2.00000
      5     -16.1632      2.00000
      6     -15.2856      2.00000
      7     -14.1913      2.00000
      8     -13.1394      2.00000
      9     -11.9374      2.00000
     10     -11.6330      2.00000
     11     -10.6457      2.00000
     12      -9.8428      2.00000
     13      -9.3549      2.00000
     14      -9.2075      2.00000
     15      -8.5754      2.00000
     16      -8.4270      2.00000
     17      -5.4246      2.00000
     18      -5.2596      2.00000
     19      -4.8878      2.00000
     20      -4.6254      2.00000
     21       2.2278      0.00000
     22       2.2511      0.00000
     23       2.8108      0.00000
     24       3.0652      0.00000
     25       3.4176      0.00000
     26       3.7801      0.00000
     27       3.8028      0.00000
     28       3.9899      0.00000

 k-point    61 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1     -23.6306      2.00000
      2     -22.8095      2.00000
      3     -22.5706      2.00000
      4     -21.8010      2.00000
      5     -15.7611      2.00000
      6     -14.7764      2.00000
      7     -14.7645      2.00000
      8     -13.6984      2.00000
      9     -11.0974      2.00000
     10     -10.9059      2.00000
     11     -10.4088      2.00000
     12      -9.8873      2.00000
     13      -9.4320      2.00000
     14      -9.1310      2.00000
     15      -8.8727      2.00000
     16      -8.8191      2.00000
     17      -5.3874      2.00000
     18      -5.3712      2.00000
     19      -5.1693      2.00000
     20      -4.9243      2.00000
     21       2.6623      0.00000
     22       2.6863      0.00000
     23       3.0528      0.00000
     24       3.4539      0.00000
     25       3.6443      0.00000
     26       3.8568      0.00000
     27       4.1701      0.00000
     28       4.3007      0.00000

 k-point    62 :       0.5000    0.4167    0.0000
  band No.  band energies     occupation 
      1     -23.1390      2.00000
      2     -23.1383      2.00000
      3     -22.3390      2.00000
      4     -22.3386      2.00000
      5     -15.2926      2.00000
      6     -15.2922      2.00000
      7     -14.2497      2.00000
      8     -14.2489      2.00000
      9     -10.4521      2.00000
     10     -10.4505      2.00000
     11     -10.3361      2.00000
     12     -10.3349      2.00000
     13      -9.2563      2.00000
     14      -9.2545      2.00000
     15      -9.0426      2.00000
     16      -9.0415      2.00000
     17      -5.3598      2.00000
     18      -5.3572      2.00000
     19      -5.1950      2.00000
     20      -5.1935      2.00000
     21       3.1617      0.00000
     22       3.1638      0.00000
     23       3.1845      0.00000
     24       3.1848      0.00000
     25       3.7627      0.00000
     26       3.7632      0.00000
     27       4.0207      0.00000
     28       4.0232      0.00000

 k-point    63 :      -0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1     -23.6306      2.00000
      2     -22.8094      2.00000
      3     -22.5706      2.00000
      4     -21.8011      2.00000
      5     -15.7608      2.00000
      6     -14.7765      2.00000
      7     -14.7647      2.00000
      8     -13.6984      2.00000
      9     -11.0973      2.00000
     10     -10.9070      2.00000
     11     -10.4072      2.00000
     12      -9.8876      2.00000
     13      -9.4316      2.00000
     14      -9.1303      2.00000
     15      -8.8734      2.00000
     16      -8.8198      2.00000
     17      -5.3857      2.00000
     18      -5.3727      2.00000
     19      -5.1707      2.00000
     20      -4.9230      2.00000
     21       2.6624      0.00000
     22       2.6863      0.00000
     23       3.0525      0.00000
     24       3.4538      0.00000
     25       3.6441      0.00000
     26       3.8566      0.00000
     27       4.1704      0.00000
     28       4.3010      0.00000

 k-point    64 :      -0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1     -24.0397      2.00000
      2     -23.2035      2.00000
      3     -21.9381      2.00000
      4     -21.2123      2.00000
      5     -16.1630      2.00000
      6     -15.2856      2.00000
      7     -14.1916      2.00000
      8     -13.1396      2.00000
      9     -11.9372      2.00000
     10     -11.6337      2.00000
     11     -10.6440      2.00000
     12      -9.8429      2.00000
     13      -9.3551      2.00000
     14      -9.2072      2.00000
     15      -8.5757      2.00000
     16      -8.4275      2.00000
     17      -5.4262      2.00000
     18      -5.2580      2.00000
     19      -4.8890      2.00000
     20      -4.6243      2.00000
     21       2.2280      0.00000
     22       2.2508      0.00000
     23       2.8106      0.00000
     24       3.0651      0.00000
     25       3.4172      0.00000
     26       3.7802      0.00000
     27       3.8030      0.00000
     28       3.9898      0.00000

 k-point    65 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1     -24.3615      2.00000
      2     -23.5147      2.00000
      3     -21.2618      2.00000
      4     -20.6001      2.00000
      5     -16.4963      2.00000
      6     -15.7965      2.00000
      7     -13.5973      2.00000
      8     -12.8738      2.00000
      9     -12.4476      2.00000
     10     -12.4315      2.00000
     11     -10.9089      2.00000
     12      -9.9653      2.00000
     13      -9.3069      2.00000
     14      -9.3015      2.00000
     15      -8.4281      2.00000
     16      -8.0816      2.00000
     17      -5.3826      2.00000
     18      -5.0412      2.00000
     19      -4.6089      2.00000
     20      -4.3466      2.00000
     21       1.8946      0.00000
     22       1.9161      0.00000
     23       2.8108      0.00000
     24       2.8169      0.00000
     25       3.1435      0.00000
     26       3.3718      0.00000
     27       3.4775      0.00000
     28       3.6240      0.00000

 k-point    66 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1     -24.5931      2.00000
      2     -23.7394      2.00000
      3     -20.5839      2.00000
      4     -20.0161      2.00000
      5     -16.7612      2.00000
      6     -16.3229      2.00000
      7     -13.4309      2.00000
      8     -13.2265      2.00000
      9     -12.9898      2.00000
     10     -11.9800      2.00000
     11     -11.1439      2.00000
     12     -10.1212      2.00000
     13      -9.4090      2.00000
     14      -9.3577      2.00000
     15      -8.3892      2.00000
     16      -7.8851      2.00000
     17      -5.2936      2.00000
     18      -4.8216      2.00000
     19      -4.3864      2.00000
     20      -4.1143      2.00000
     21       1.6363      0.00000
     22       1.6966      0.00000
     23       2.6521      0.00000
     24       2.7925      0.00000
     25       3.0048      0.00000
     26       3.1712      0.00000
     27       3.2009      0.00000
     28       3.4998      0.00000

 k-point    67 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1     -24.7327      2.00000
      2     -23.8751      2.00000
      3     -20.0051      2.00000
      4     -19.5570      2.00000
      5     -16.9503      2.00000
      6     -16.8073      2.00000
      7     -13.8187      2.00000
      8     -13.7524      2.00000
      9     -12.5228      2.00000
     10     -11.5740      2.00000
     11     -11.3434      2.00000
     12     -10.2634      2.00000
     13      -9.4868      2.00000
     14      -9.4752      2.00000
     15      -8.3985      2.00000
     16      -7.8195      2.00000
     17      -5.2075      2.00000
     18      -4.6676      2.00000
     19      -4.2376      2.00000
     20      -3.9539      2.00000
     21       1.4841      0.00000
     22       1.5584      0.00000
     23       2.5276      0.00000
     24       2.6786      0.00000
     25       2.8344      0.00000
     26       3.0211      0.00000
     27       3.2079      0.00000
     28       3.4227      0.00000

 k-point    68 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3805      2.00000
      2     -24.3800      2.00000
      3     -19.5320      2.00000
      4     -19.5306      2.00000
      5     -17.0298      2.00000
      6     -17.0287      2.00000
      7     -14.0308      2.00000
      8     -14.0296      2.00000
      9     -11.8125      2.00000
     10     -11.8114      2.00000
     11     -10.8740      2.00000
     12     -10.8713      2.00000
     13      -9.5063      2.00000
     14      -9.5030      2.00000
     15      -8.0760      2.00000
     16      -8.0729      2.00000
     17      -4.9273      2.00000
     18      -4.9257      2.00000
     19      -4.0805      2.00000
     20      -4.0782      2.00000
     21       1.7639      0.00000
     22       1.7645      0.00000
     23       2.2781      0.00000
     24       2.2788      0.00000
     25       3.3729      0.00000
     26       3.3729      0.00000
     27       3.4904      0.00000
     28       3.4922      0.00000

 k-point    69 :       0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3344      2.00000
      2     -24.3339      2.00000
      3     -19.7613      2.00000
      4     -19.7600      2.00000
      5     -16.8715      2.00000
      6     -16.8706      2.00000
      7     -13.8616      2.00000
      8     -13.8606      2.00000
      9     -12.0157      2.00000
     10     -12.0146      2.00000
     11     -10.7805      2.00000
     12     -10.7778      2.00000
     13      -9.4634      2.00000
     14      -9.4602      2.00000
     15      -8.0677      2.00000
     16      -8.0647      2.00000
     17      -4.9759      2.00000
     18      -4.9742      2.00000
     19      -4.1369      2.00000
     20      -4.1348      2.00000
     21       1.8162      0.00000
     22       1.8168      0.00000
     23       2.3204      0.00000
     24       2.3210      0.00000
     25       3.4212      0.00000
     26       3.4218      0.00000
     27       3.4840      0.00000
     28       3.4857      0.00000

 k-point    70 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.1965      2.00000
      2     -24.1960      2.00000
      3     -20.2971      2.00000
      4     -20.2961      2.00000
      5     -16.5273      2.00000
      6     -16.5269      2.00000
      7     -13.3864      2.00000
      8     -13.3856      2.00000
      9     -12.4696      2.00000
     10     -12.4687      2.00000
     11     -10.6003      2.00000
     12     -10.5976      2.00000
     13      -9.3669      2.00000
     14      -9.3640      2.00000
     15      -8.0838      2.00000
     16      -8.0813      2.00000
     17      -5.1039      2.00000
     18      -5.1020      2.00000
     19      -4.2922      2.00000
     20      -4.2904      2.00000
     21       1.9729      0.00000
     22       1.9736      0.00000
     23       2.4309      0.00000
     24       2.4314      0.00000
     25       3.3069      0.00000
     26       3.3081      0.00000
     27       3.6375      0.00000
     28       3.6376      0.00000

 k-point    71 :       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       3.9531      0.00000
     28       3.9531      0.00000

 k-point    72 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.6504      2.00000
      2     -23.6499      2.00000
      3     -21.5928      2.00000
      4     -21.5921      2.00000
      5     -15.7180      2.00000
      6     -15.7177      2.00000
      7     -13.6523      2.00000
      8     -13.6517      2.00000
      9     -11.7995      2.00000
     10     -11.7990      2.00000
     11     -10.2059      2.00000
     12     -10.2033      2.00000
     13      -9.2266      2.00000
     14      -9.2242      2.00000
     15      -8.4850      2.00000
     16      -8.4838      2.00000
     17      -5.4079      2.00000
     18      -5.4057      2.00000
     19      -4.7985      2.00000
     20      -4.7973      2.00000
     21       2.5593      0.00000
     22       2.5601      0.00000
     23       2.7419      0.00000
     24       2.7424      0.00000
     25       3.4338      0.00000
     26       3.4345      0.00000
     27       4.3826      0.00000
     28       4.3827      0.00000

 k-point    73 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.2475      2.00000
      2     -23.2470      2.00000
      3     -22.2083      2.00000
      4     -22.2077      2.00000
      5     -15.2652      2.00000
      6     -15.2647      2.00000
      7     -14.2259      2.00000
      8     -14.2254      2.00000
      9     -10.9662      2.00000
     10     -10.9655      2.00000
     11     -10.0942      2.00000
     12     -10.0918      2.00000
     13      -9.2303      2.00000
     14      -9.2285      2.00000
     15      -8.8743      2.00000
     16      -8.8736      2.00000
     17      -5.4467      2.00000
     18      -5.4448      2.00000
     19      -5.0950      2.00000
     20      -5.0937      2.00000
     21       2.9740      0.00000
     22       2.9747      0.00000
     23       3.1293      0.00000
     24       3.1302      0.00000
     25       3.6963      0.00000
     26       3.6970      0.00000
     27       4.3444      0.00000
     28       4.3452      0.00000

 k-point    74 :       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    0.2373: real time    0.2379
    FORLOC:  cpu time    0.0159: real time    0.0159
    FORNL :  cpu time    0.3844: real time    0.3857
    STRESS:  cpu time    1.8974: real time    1.9027
    FORCOR:  cpu time    0.1277: real time    0.1281
    FORHAR:  cpu time    0.0398: real time    0.0400
    MIXING:  cpu time    0.0099: real time    0.0100
    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    0.0379: real time    0.0398

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17151.10878 17062.16683-16929.43577     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08110-34466.66442 34638.02905    -0.05337    -0.00810    -0.04832
  n-local   -72.80717   -76.10574   -84.34877    -0.00017    -0.00015     0.00244
  augment     2.67491     3.06822     4.41072    -0.00024     0.00003    -0.00043
  Kinetic   664.16583   676.79479   723.36804    -0.00706     0.00748    -0.05043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.91673    -0.93447    -0.21497     0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.45321    -1.31924    -2.12859     0.00396     0.00513    -0.03768
  in kB      -4.50213    -4.08709    -6.59449     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   -.228E-06 -.197E-06 -.141E-05
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   0.516E-07 -.472E-06 0.121E-05
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   0.138E-06 0.437E-06 0.117E-05
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   -.308E-06 0.191E-06 -.150E-05
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   0.133E-06 0.275E-06 -.996E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.121E-06 -.280E-06 0.964E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.118E-06 0.273E-06 0.948E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.129E-06 -.272E-06 -.100E-05
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.383E-06 0.800E-06 -.223E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   -.374E-06 -.663E-06 0.242E-05
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.225E-06 0.705E-06 0.241E-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   -.489E-06 -.812E-06 -.221E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.132E-05 -.152E-07 -.227E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105909      0.098129     -0.318247
      0.30600      0.32863      0.72962         0.104064     -0.098995      0.323808
      2.30637      1.72224      0.72934         0.107275      0.103184      0.321953
      0.30556      2.48293     29.52288         0.105133     -0.100103     -0.314795
      2.61130      4.30467     28.53534        -0.119047     -0.168472      0.378139
      0.61257      4.21063      1.71905        -0.128804      0.166843     -0.391066
      2.61224      2.14992      1.71825        -0.127357     -0.167941     -0.385193
      0.60995      2.05639     28.53308        -0.117069      0.165496      0.388554
      0.83485      3.83389     29.60436         0.020839     -0.027057      0.157702
      2.83576      0.37109      0.64941         0.012103      0.027935     -0.161799
      0.83513      1.67963      0.64805         0.017139     -0.028332     -0.157341
      2.83535      2.52539     29.60394         0.019814      0.029310      0.158285
 -----------------------------------------------------------------------------------
    total drift:                                0.000179      0.000000     -0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95527947 eV

  energy  without entropy=      -82.95527947  energy(sigma->0) =      -82.95527947
  enthalpy is  TOTEN    =       -82.95495668 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1194: real time    0.1198


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


     LOOP+:  cpu time  154.4203: real time  154.9267
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   159604. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      48096. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      55629. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      158.816
                            User time (sec):      157.509
                          System time (sec):        1.307
                         Elapsed time (sec):      159.375
  
                   Maximum memory used (kb):      212880.
                   Average memory used (kb):           0.
  
                          Minor page faults:        76212
                          Major page faults:            0
                 Voluntary context switches:         1984
