 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  19:03:35
 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

 
 

Automatic generation of k-mesh.
 generate k-points for:    8    8    2
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     68 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      2.000000
  0.250000  0.000000  0.000000      2.000000
  0.375000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.125000  0.000000      2.000000
  0.125000  0.125000  0.000000      2.000000
  0.250000  0.125000  0.000000      2.000000
  0.375000  0.125000  0.000000      2.000000
  0.500000  0.125000  0.000000      2.000000
 -0.375000  0.125000  0.000000      2.000000
 -0.250000  0.125000  0.000000      2.000000
 -0.125000  0.125000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.125000  0.250000  0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.375000  0.250000  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
 -0.375000  0.250000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
 -0.125000  0.250000  0.000000      2.000000
  0.000000  0.375000  0.000000      2.000000
  0.125000  0.375000  0.000000      2.000000
  0.250000  0.375000  0.000000      2.000000
  0.375000  0.375000  0.000000      2.000000
  0.500000  0.375000  0.000000      2.000000
 -0.375000  0.375000  0.000000      2.000000
 -0.250000  0.375000  0.000000      2.000000
 -0.125000  0.375000  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.125000  0.500000  0.000000      2.000000
  0.250000  0.500000  0.000000      2.000000
  0.375000  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.125000  0.000000  0.500000      2.000000
  0.250000  0.000000  0.500000      2.000000
  0.375000  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.125000  0.500000      2.000000
  0.125000  0.125000  0.500000      2.000000
  0.250000  0.125000  0.500000      2.000000
  0.375000  0.125000  0.500000      2.000000
  0.500000  0.125000  0.500000      2.000000
 -0.375000  0.125000  0.500000      2.000000
 -0.250000  0.125000  0.500000      2.000000
 -0.125000  0.125000  0.500000      2.000000
  0.000000  0.250000  0.500000      2.000000
  0.125000  0.250000  0.500000      2.000000
  0.250000  0.250000  0.500000      2.000000
  0.375000  0.250000  0.500000      2.000000
  0.500000  0.250000  0.500000      2.000000
 -0.375000  0.250000  0.500000      2.000000
 -0.250000  0.250000  0.500000      2.000000
 -0.125000  0.250000  0.500000      2.000000
  0.000000  0.375000  0.500000      2.000000
  0.125000  0.375000  0.500000      2.000000
  0.250000  0.375000  0.500000      2.000000
  0.375000  0.375000  0.500000      2.000000
  0.500000  0.375000  0.500000      2.000000
 -0.375000  0.375000  0.500000      2.000000
 -0.250000  0.375000  0.500000      2.000000
 -0.125000  0.375000  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.125000  0.500000  0.500000      2.000000
  0.250000  0.500000  0.500000      2.000000
  0.375000  0.500000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.031241  0.000000  0.000000      2.000000
  0.062483  0.000000  0.000000      2.000000
  0.093724  0.000000  0.000000      2.000000
  0.124966  0.000000  0.000000      1.000000
  0.000000  0.029013  0.000000      2.000000
  0.031241  0.029013  0.000000      2.000000
  0.062483  0.029013  0.000000      2.000000
  0.093724  0.029013  0.000000      2.000000
  0.124966  0.029013  0.000000      2.000000
 -0.093724  0.029013  0.000000      2.000000
 -0.062483  0.029013  0.000000      2.000000
 -0.031241  0.029013  0.000000      2.000000
  0.000000  0.058025  0.000000      2.000000
  0.031241  0.058025  0.000000      2.000000
  0.062483  0.058025  0.000000      2.000000
  0.093724  0.058025  0.000000      2.000000
  0.124966  0.058025  0.000000      2.000000
 -0.093724  0.058025  0.000000      2.000000
 -0.062483  0.058025  0.000000      2.000000
 -0.031241  0.058025  0.000000      2.000000
  0.000000  0.087038  0.000000      2.000000
  0.031241  0.087038  0.000000      2.000000
  0.062483  0.087038  0.000000      2.000000
  0.093724  0.087038  0.000000      2.000000
  0.124966  0.087038  0.000000      2.000000
 -0.093724  0.087038  0.000000      2.000000
 -0.062483  0.087038  0.000000      2.000000
 -0.031241  0.087038  0.000000      2.000000
  0.000000  0.116051  0.000000      1.000000
  0.031241  0.116051  0.000000      2.000000
  0.062483  0.116051  0.000000      2.000000
  0.093724  0.116051  0.000000      2.000000
  0.124966  0.116051  0.000000      1.000000
  0.000000  0.000000  0.016667      1.000000
  0.031241  0.000000  0.016667      2.000000
  0.062483  0.000000  0.016667      2.000000
  0.093724  0.000000  0.016667      2.000000
  0.124966  0.000000  0.016667      1.000000
  0.000000  0.029013  0.016667      2.000000
  0.031241  0.029013  0.016667      2.000000
  0.062483  0.029013  0.016667      2.000000
  0.093724  0.029013  0.016667      2.000000
  0.124966  0.029013  0.016667      2.000000
 -0.093724  0.029013  0.016667      2.000000
 -0.062483  0.029013  0.016667      2.000000
 -0.031241  0.029013  0.016667      2.000000
  0.000000  0.058025  0.016667      2.000000
  0.031241  0.058025  0.016667      2.000000
  0.062483  0.058025  0.016667      2.000000
  0.093724  0.058025  0.016667      2.000000
  0.124966  0.058025  0.016667      2.000000
 -0.093724  0.058025  0.016667      2.000000
 -0.062483  0.058025  0.016667      2.000000
 -0.031241  0.058025  0.016667      2.000000
  0.000000  0.087038  0.016667      2.000000
  0.031241  0.087038  0.016667      2.000000
  0.062483  0.087038  0.016667      2.000000
  0.093724  0.087038  0.016667      2.000000
  0.124966  0.087038  0.016667      2.000000
 -0.093724  0.087038  0.016667      2.000000
 -0.062483  0.087038  0.016667      2.000000
 -0.031241  0.087038  0.016667      2.000000
  0.000000  0.116051  0.016667      1.000000
  0.031241  0.116051  0.016667      2.000000
  0.062483  0.116051  0.016667      2.000000
  0.093724  0.116051  0.016667      2.000000
  0.124966  0.116051  0.016667      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     68   k-points in BZ     NKDIM =     68   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: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.008
   0.03124145  0.00000000  0.00000000       0.016
   0.06248290  0.00000000  0.00000000       0.016
   0.09372435  0.00000000  0.00000000       0.016
   0.12496580  0.00000000  0.00000000       0.008
   0.00000000  0.02901275  0.00000000       0.016
   0.03124145  0.02901275  0.00000000       0.016
   0.06248290  0.02901275  0.00000000       0.016
   0.09372435  0.02901275  0.00000000       0.016
   0.12496580  0.02901275  0.00000000       0.016
  -0.09372435  0.02901275  0.00000000       0.016
  -0.06248290  0.02901275  0.00000000       0.016
  -0.03124145  0.02901275  0.00000000       0.016
   0.00000000  0.05802550  0.00000000       0.016
   0.03124145  0.05802550  0.00000000       0.016
   0.06248290  0.05802550  0.00000000       0.016
   0.09372435  0.05802550  0.00000000       0.016
   0.12496580  0.05802550  0.00000000       0.016
  -0.09372435  0.05802550  0.00000000       0.016
  -0.06248290  0.05802550  0.00000000       0.016
  -0.03124145  0.05802550  0.00000000       0.016
   0.00000000  0.08703825  0.00000000       0.016
   0.03124145  0.08703825  0.00000000       0.016
   0.06248290  0.08703825  0.00000000       0.016
   0.09372435  0.08703825  0.00000000       0.016
   0.12496580  0.08703825  0.00000000       0.016
  -0.09372435  0.08703825  0.00000000       0.016
  -0.06248290  0.08703825  0.00000000       0.016
  -0.03124145  0.08703825  0.00000000       0.016
   0.00000000  0.11605100  0.00000000       0.008
   0.03124145  0.11605100  0.00000000       0.016
   0.06248290  0.11605100  0.00000000       0.016
   0.09372435  0.11605100  0.00000000       0.016
   0.12496580  0.11605100  0.00000000       0.008
   0.00000000  0.00000000  0.01666667       0.008
   0.03124145  0.00000000  0.01666667       0.016
   0.06248290  0.00000000  0.01666667       0.016
   0.09372435  0.00000000  0.01666667       0.016
   0.12496580  0.00000000  0.01666667       0.008
   0.00000000  0.02901275  0.01666667       0.016
   0.03124145  0.02901275  0.01666667       0.016
   0.06248290  0.02901275  0.01666667       0.016
   0.09372435  0.02901275  0.01666667       0.016
   0.12496580  0.02901275  0.01666667       0.016
  -0.09372435  0.02901275  0.01666667       0.016
  -0.06248290  0.02901275  0.01666667       0.016
  -0.03124145  0.02901275  0.01666667       0.016
   0.00000000  0.05802550  0.01666667       0.016
   0.03124145  0.05802550  0.01666667       0.016
   0.06248290  0.05802550  0.01666667       0.016
   0.09372435  0.05802550  0.01666667       0.016
   0.12496580  0.05802550  0.01666667       0.016
  -0.09372435  0.05802550  0.01666667       0.016
  -0.06248290  0.05802550  0.01666667       0.016
  -0.03124145  0.05802550  0.01666667       0.016
   0.00000000  0.08703825  0.01666667       0.016
   0.03124145  0.08703825  0.01666667       0.016
   0.06248290  0.08703825  0.01666667       0.016
   0.09372435  0.08703825  0.01666667       0.016
   0.12496580  0.08703825  0.01666667       0.016
  -0.09372435  0.08703825  0.01666667       0.016
  -0.06248290  0.08703825  0.01666667       0.016
  -0.03124145  0.08703825  0.01666667       0.016
   0.00000000  0.11605100  0.01666667       0.008
   0.03124145  0.11605100  0.01666667       0.016
   0.06248290  0.11605100  0.01666667       0.016
   0.09372435  0.11605100  0.01666667       0.016
   0.12496580  0.11605100  0.01666667       0.008
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.008
   0.12500000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.016
   0.37500000  0.00000000  0.00000000       0.016
   0.50000000  0.00000000  0.00000000       0.008
   0.00000000  0.12500000  0.00000000       0.016
   0.12500000  0.12500000  0.00000000       0.016
   0.25000000  0.12500000  0.00000000       0.016
   0.37500000  0.12500000  0.00000000       0.016
   0.50000000  0.12500000  0.00000000       0.016
  -0.37500000  0.12500000  0.00000000       0.016
  -0.25000000  0.12500000  0.00000000       0.016
  -0.12500000  0.12500000  0.00000000       0.016
   0.00000000  0.25000000  0.00000000       0.016
   0.12500000  0.25000000  0.00000000       0.016
   0.25000000  0.25000000  0.00000000       0.016
   0.37500000  0.25000000  0.00000000       0.016
   0.50000000  0.25000000  0.00000000       0.016
  -0.37500000  0.25000000  0.00000000       0.016
  -0.25000000  0.25000000  0.00000000       0.016
  -0.12500000  0.25000000  0.00000000       0.016
   0.00000000  0.37500000  0.00000000       0.016
   0.12500000  0.37500000  0.00000000       0.016
   0.25000000  0.37500000  0.00000000       0.016
   0.37500000  0.37500000  0.00000000       0.016
   0.50000000  0.37500000  0.00000000       0.016
  -0.37500000  0.37500000  0.00000000       0.016
  -0.25000000  0.37500000  0.00000000       0.016
  -0.12500000  0.37500000  0.00000000       0.016
   0.00000000  0.50000000  0.00000000       0.008
   0.12500000  0.50000000  0.00000000       0.016
   0.25000000  0.50000000  0.00000000       0.016
   0.37500000  0.50000000  0.00000000       0.016
   0.50000000  0.50000000  0.00000000       0.008
   0.00000000  0.00000000  0.50000000       0.008
   0.12500000  0.00000000  0.50000000       0.016
   0.25000000  0.00000000  0.50000000       0.016
   0.37500000  0.00000000  0.50000000       0.016
   0.50000000  0.00000000  0.50000000       0.008
   0.00000000  0.12500000  0.50000000       0.016
   0.12500000  0.12500000  0.50000000       0.016
   0.25000000  0.12500000  0.50000000       0.016
   0.37500000  0.12500000  0.50000000       0.016
   0.50000000  0.12500000  0.50000000       0.016
  -0.37500000  0.12500000  0.50000000       0.016
  -0.25000000  0.12500000  0.50000000       0.016
  -0.12500000  0.12500000  0.50000000       0.016
   0.00000000  0.25000000  0.50000000       0.016
   0.12500000  0.25000000  0.50000000       0.016
   0.25000000  0.25000000  0.50000000       0.016
   0.37500000  0.25000000  0.50000000       0.016
   0.50000000  0.25000000  0.50000000       0.016
  -0.37500000  0.25000000  0.50000000       0.016
  -0.25000000  0.25000000  0.50000000       0.016
  -0.12500000  0.25000000  0.50000000       0.016
   0.00000000  0.37500000  0.50000000       0.016
   0.12500000  0.37500000  0.50000000       0.016
   0.25000000  0.37500000  0.50000000       0.016
   0.37500000  0.37500000  0.50000000       0.016
   0.50000000  0.37500000  0.50000000       0.016
  -0.37500000  0.37500000  0.50000000       0.016
  -0.25000000  0.37500000  0.50000000       0.016
  -0.12500000  0.37500000  0.50000000       0.016
   0.00000000  0.50000000  0.50000000       0.008
   0.12500000  0.50000000  0.50000000       0.016
   0.25000000  0.50000000  0.50000000       0.016
   0.37500000  0.50000000  0.50000000       0.016
   0.50000000  0.50000000  0.50000000       0.008
 
 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 :   0.1250 0.0000 0.0000  plane waves:   26547
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:   26540
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:   26512
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:   26462
 k-point  6 :   0.0000 0.1250 0.0000  plane waves:   26580
 k-point  7 :   0.1250 0.1250 0.0000  plane waves:   26575
 k-point  8 :   0.2500 0.1250 0.0000  plane waves:   26555
 k-point  9 :   0.3750 0.1250 0.0000  plane waves:   26544
 k-point 10 :   0.5000 0.1250 0.0000  plane waves:   26504
 k-point 11 :  -0.3750 0.1250 0.0000  plane waves:   26544
 k-point 12 :  -0.2500 0.1250 0.0000  plane waves:   26555
 k-point 13 :  -0.1250 0.1250 0.0000  plane waves:   26575
 k-point 14 :   0.0000 0.2500 0.0000  plane waves:   26594
 k-point 15 :   0.1250 0.2500 0.0000  plane waves:   26573
 k-point 16 :   0.2500 0.2500 0.0000  plane waves:   26571
 k-point 17 :   0.3750 0.2500 0.0000  plane waves:   26572
 k-point 18 :   0.5000 0.2500 0.0000  plane waves:   26596
 k-point 19 :  -0.3750 0.2500 0.0000  plane waves:   26572
 k-point 20 :  -0.2500 0.2500 0.0000  plane waves:   26571
 k-point 21 :  -0.1250 0.2500 0.0000  plane waves:   26573
 k-point 22 :   0.0000 0.3750 0.0000  plane waves:   26606
 k-point 23 :   0.1250 0.3750 0.0000  plane waves:   26582
 k-point 24 :   0.2500 0.3750 0.0000  plane waves:   26580
 k-point 25 :   0.3750 0.3750 0.0000  plane waves:   26629
 k-point 26 :   0.5000 0.3750 0.0000  plane waves:   26682
 k-point 27 :  -0.3750 0.3750 0.0000  plane waves:   26629
 k-point 28 :  -0.2500 0.3750 0.0000  plane waves:   26580
 k-point 29 :  -0.1250 0.3750 0.0000  plane waves:   26582
 k-point 30 :   0.0000 0.5000 0.0000  plane waves:   26532
 k-point 31 :   0.1250 0.5000 0.0000  plane waves:   26556
 k-point 32 :   0.2500 0.5000 0.0000  plane waves:   26598
 k-point 33 :   0.3750 0.5000 0.0000  plane waves:   26664
 k-point 34 :   0.5000 0.5000 0.0000  plane waves:   26668
 k-point 35 :   0.0000 0.0000 0.5000  plane waves:   26526
 k-point 36 :   0.1250 0.0000 0.5000  plane waves:   26556
 k-point 37 :   0.2500 0.0000 0.5000  plane waves:   26558
 k-point 38 :   0.3750 0.0000 0.5000  plane waves:   26520
 k-point 39 :   0.5000 0.0000 0.5000  plane waves:   26504
 k-point 40 :   0.0000 0.1250 0.5000  plane waves:   26590
 k-point 41 :   0.1250 0.1250 0.5000  plane waves:   26556
 k-point 42 :   0.2500 0.1250 0.5000  plane waves:   26546
 k-point 43 :   0.3750 0.1250 0.5000  plane waves:   26550
 k-point 44 :   0.5000 0.1250 0.5000  plane waves:   26532
 k-point 45 :  -0.3750 0.1250 0.5000  plane waves:   26550
 k-point 46 :  -0.2500 0.1250 0.5000  plane waves:   26546
 k-point 47 :  -0.1250 0.1250 0.5000  plane waves:   26556
 k-point 48 :   0.0000 0.2500 0.5000  plane waves:   26622
 k-point 49 :   0.1250 0.2500 0.5000  plane waves:   26574
 k-point 50 :   0.2500 0.2500 0.5000  plane waves:   26562
 k-point 51 :   0.3750 0.2500 0.5000  plane waves:   26566
 k-point 52 :   0.5000 0.2500 0.5000  plane waves:   26596
 k-point 53 :  -0.3750 0.2500 0.5000  plane waves:   26566
 k-point 54 :  -0.2500 0.2500 0.5000  plane waves:   26562
 k-point 55 :  -0.1250 0.2500 0.5000  plane waves:   26574
 k-point 56 :   0.0000 0.3750 0.5000  plane waves:   26560
 k-point 57 :   0.1250 0.3750 0.5000  plane waves:   26592
 k-point 58 :   0.2500 0.3750 0.5000  plane waves:   26566
 k-point 59 :   0.3750 0.3750 0.5000  plane waves:   26604
 k-point 60 :   0.5000 0.3750 0.5000  plane waves:   26628
 k-point 61 :  -0.3750 0.3750 0.5000  plane waves:   26604
 k-point 62 :  -0.2500 0.3750 0.5000  plane waves:   26566
 k-point 63 :  -0.1250 0.3750 0.5000  plane waves:   26592
 k-point 64 :   0.0000 0.5000 0.5000  plane waves:   26568
 k-point 65 :   0.1250 0.5000 0.5000  plane waves:   26588
 k-point 66 :   0.2500 0.5000 0.5000  plane waves:   26532
 k-point 67 :   0.3750 0.5000 0.5000  plane waves:   26648
 k-point 68 :   0.5000 0.5000 0.5000  plane waves:   26704

 maximum and minimum number of plane-waves per node :      3366     3280

 maximum number of plane-waves:     26704
 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   151359. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      44301. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      51179. 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    0.0021: real time    0.0021


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


    POTLOK:  cpu time    0.1290: real time    0.1381
    SETDIJ:  cpu time    0.0010: real time    0.0011
     EDDAV:  cpu time    4.0519: real time    4.0666
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    4.1833: real time    4.2072

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.4474789E+03  (-0.1708772E+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 =        -0.00021591
  eigenvalues    EBANDS =      -110.51975662
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       447.47890206 eV

  energy without entropy =      447.47911796  energy(sigma->0) =      447.47901001


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




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


     EDDAV:  cpu time    5.7912: real time    5.8058
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    5.7917: real time    5.8062

 eigenvalue-minimisations  :  6176
 total energy-change (2. order) :-0.4439963E+03  (-0.4267426E+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 =      -554.51623616
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.48263842 eV

  energy without entropy =        3.48263842  energy(sigma->0) =        3.48263842


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




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


     EDDAV:  cpu time    4.4510: real time    4.4624
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    4.4515: real time    4.4629

 eigenvalue-minimisations  :  4376
 total energy-change (2. order) :-0.8650376E+02  (-0.8628121E+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 =      -641.01999511
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.02112053 eV

  energy without entropy =      -83.02112053  energy(sigma->0) =      -83.02112053


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




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


     EDDAV:  cpu time    5.2395: real time    5.2529
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    5.2399: real time    5.2533

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) :-0.3229432E+01  (-0.3219325E+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 =      -644.24942691
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25055233 eV

  energy without entropy =      -86.25055233  energy(sigma->0) =      -86.25055233


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




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


     EDDAV:  cpu time    5.5766: real time    5.5912
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2224: real time    0.2236
    MIXING:  cpu time    0.0055: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    5.8049: real time    5.8208

 eigenvalue-minimisations  :  5752
 total energy-change (2. order) :-0.6481204E-01  (-0.6469078E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5580678 magnetization 

 Broyden mixing:
  rms(total) = 0.14701E+01    rms(broyden)= 0.14701E+01
  rms(prec ) = 0.15077E+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 =      -644.31423895
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31536437 eV

  energy without entropy =      -86.31536437  energy(sigma->0) =      -86.31536437


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




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


    POTLOK:  cpu time    0.1090: real time    0.1094
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    5.1532: real time    5.1657
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2195: real time    0.2200
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    5.4901: real time    5.5036

 eigenvalue-minimisations  :  5332
 total energy-change (2. order) : 0.3371550E+01  (-0.6240065E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4291846 magnetization 

 Broyden mixing:
  rms(total) = 0.77779E+00    rms(broyden)= 0.77779E+00
  rms(prec ) = 0.79344E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6530
  1.6530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.08092989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21698376
  PAW double counting   =      1984.36188004    -1992.22153748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.41317765
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94381473 eV

  energy without entropy =      -82.94381473  energy(sigma->0) =      -82.94381473


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




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


    POTLOK:  cpu time    0.1083: real time    0.1088
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    4.9269: real time    4.9390
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2180: real time    0.2185
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    5.2603: real time    5.2734

 eigenvalue-minimisations  :  5048
 total energy-change (2. order) : 0.7987959E+00  (-0.1519549E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3943487 magnetization 

 Broyden mixing:
  rms(total) = 0.30471E+00    rms(broyden)= 0.30471E+00
  rms(prec ) = 0.30964E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8118
  1.2240  2.3995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.44457099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22095185
  PAW double counting   =      2900.05188052    -2908.46386938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.70237735
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14501886 eV

  energy without entropy =      -82.14501886  energy(sigma->0) =      -82.14501886


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




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


    POTLOK:  cpu time    0.1079: real time    0.1084
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    5.0650: real time    5.0774
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    5.4097: real time    5.4232

 eigenvalue-minimisations  :  5260
 total energy-change (2. order) : 0.7785658E-01  (-0.2361028E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3958895 magnetization 

 Broyden mixing:
  rms(total) = 0.76930E-01    rms(broyden)= 0.76930E-01
  rms(prec ) = 0.80803E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7426
  1.1678  2.3196  1.7403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.87388014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96304105
  PAW double counting   =      3467.21379722    -3475.80582254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.75726437
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06716228 eV

  energy without entropy =      -82.06716228  energy(sigma->0) =      -82.06716228


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




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


    POTLOK:  cpu time    0.1080: real time    0.1085
    SETDIJ:  cpu time    0.0106: real time    0.0106
     EDDAV:  cpu time    5.0472: real time    5.0602
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2180: real time    0.2185
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    5.3900: real time    5.4040

 eigenvalue-minimisations  :  5196
 total energy-change (2. order) : 0.1068269E-01  (-0.3221244E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941862 magnetization 

 Broyden mixing:
  rms(total) = 0.20315E-01    rms(broyden)= 0.20314E-01
  rms(prec ) = 0.26274E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6595
  2.4716  1.1105  1.1105  1.9456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.45588831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95080846
  PAW double counting   =      3508.52518668    -3517.08556558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.18398733
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05647959 eV

  energy without entropy =      -82.05647959  energy(sigma->0) =      -82.05647959


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




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


    POTLOK:  cpu time    0.1081: real time    0.1086
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    5.2739: real time    5.2871
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2208: real time    0.2213
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    5.6105: real time    5.6248

 eigenvalue-minimisations  :  5456
 total energy-change (2. order) : 0.3864089E-02  (-0.2734260E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938364 magnetization 

 Broyden mixing:
  rms(total) = 0.11227E-01    rms(broyden)= 0.11227E-01
  rms(prec ) = 0.17245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6851
  2.3186  2.3186  1.0461  1.3712  1.3712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.47022130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99366707
  PAW double counting   =      3533.61844152    -3542.17545143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.21201785
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05261551 eV

  energy without entropy =      -82.05261551  energy(sigma->0) =      -82.05261551


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




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


    POTLOK:  cpu time    0.1092: real time    0.1097
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    4.9022: real time    4.9145
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2177: real time    0.2183
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    5.2362: real time    5.2496

 eigenvalue-minimisations  :  4972
 total energy-change (2. order) : 0.1964603E-02  (-0.3537302E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942921 magnetization 

 Broyden mixing:
  rms(total) = 0.86434E-02    rms(broyden)= 0.86433E-02
  rms(prec ) = 0.12073E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7610
  3.1441  2.5495  1.7213  1.0451  1.0529  1.0529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.40585155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01889979
  PAW double counting   =      3520.13807971    -3528.68925673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.30548862
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05065090 eV

  energy without entropy =      -82.05065090  energy(sigma->0) =      -82.05065090


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




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


    POTLOK:  cpu time    0.1087: real time    0.1092
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    4.9322: real time    4.9446
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2180: real time    0.2185
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    5.2667: real time    5.2801

 eigenvalue-minimisations  :  5032
 total energy-change (2. order) : 0.2496207E-03  (-0.1788778E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3928869 magnetization 

 Broyden mixing:
  rms(total) = 0.44008E-02    rms(broyden)= 0.44007E-02
  rms(prec ) = 0.64567E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9474
  3.9332  2.6850  1.9034  1.9034  0.9511  1.1279  1.1279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.36877070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06114278
  PAW double counting   =      3524.42377392    -3532.97444472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.38506905
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05040128 eV

  energy without entropy =      -82.05040128  energy(sigma->0) =      -82.05040128


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




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


    POTLOK:  cpu time    0.1093: real time    0.1099
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    4.6291: real time    4.6406
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2178: real time    0.2184
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    4.9641: real time    4.9767

 eigenvalue-minimisations  :  4696
 total energy-change (2. order) :-0.1452543E-02  (-0.5529982E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926341 magnetization 

 Broyden mixing:
  rms(total) = 0.32665E-02    rms(broyden)= 0.32665E-02
  rms(prec ) = 0.40272E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0442
  5.3952  2.4561  2.4561  1.7148  0.9385  1.1707  1.1110  1.1110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.37882896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06482383
  PAW double counting   =      3520.21479401    -3528.76236766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.38324153
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05185382 eV

  energy without entropy =      -82.05185382  energy(sigma->0) =      -82.05185382


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




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


    POTLOK:  cpu time    0.1094: real time    0.1100
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    4.7448: real time    4.7568
       DOS:  cpu time    0.0005: real time    0.0004
    CHARGE:  cpu time    0.2205: real time    0.2210
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    5.0851: real time    5.0983

 eigenvalue-minimisations  :  4804
 total energy-change (2. order) :-0.6998182E-03  (-0.1581644E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926914 magnetization 

 Broyden mixing:
  rms(total) = 0.14611E-02    rms(broyden)= 0.14611E-02
  rms(prec ) = 0.19793E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2336
  6.6171  3.0593  2.3448  2.2129  1.5063  1.1560  1.1560  0.9548  1.0958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.27409555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07043369
  PAW double counting   =      3520.59881577    -3529.14769633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.49297772
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05255364 eV

  energy without entropy =      -82.05255364  energy(sigma->0) =      -82.05255364


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




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


    POTLOK:  cpu time    0.1085: real time    0.1089
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    4.4546: real time    4.4658
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2186: real time    0.2191
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    4.7910: real time    4.8033

 eigenvalue-minimisations  :  4432
 total energy-change (2. order) :-0.8611935E-03  (-0.1027257E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927235 magnetization 

 Broyden mixing:
  rms(total) = 0.86184E-03    rms(broyden)= 0.86184E-03
  rms(prec ) = 0.10529E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2342
  7.2200  3.3668  2.5084  2.0454  1.7090  1.1564  1.1564  1.2398  0.9531  0.9870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.29353545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06726992
  PAW double counting   =      3520.32271518    -3528.87219876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.47063222
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05341484 eV

  energy without entropy =      -82.05341484  energy(sigma->0) =      -82.05341484


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




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


    POTLOK:  cpu time    0.1077: real time    0.1082
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    4.7034: real time    4.7156
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2173: real time    0.2179
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    5.0375: real time    5.0507

 eigenvalue-minimisations  :  4564
 total energy-change (2. order) :-0.3591437E-03  (-0.2330352E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926841 magnetization 

 Broyden mixing:
  rms(total) = 0.61529E-03    rms(broyden)= 0.61529E-03
  rms(prec ) = 0.72977E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3965
  7.8164  4.3696  2.6008  2.6008  2.0715  1.5750  1.1524  1.1524  1.1045  0.9989
  0.9188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55337942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06814470
  PAW double counting   =      3520.81640246    -3529.36587804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21203016
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05377398 eV

  energy without entropy =      -82.05377398  energy(sigma->0) =      -82.05377398


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




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


    POTLOK:  cpu time    0.1073: real time    0.1078
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    4.2927: real time    4.3036
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2197: real time    0.2202
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    4.6282: real time    4.6401

 eigenvalue-minimisations  :  4216
 total energy-change (2. order) :-0.3369292E-03  (-0.6170720E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926201 magnetization 

 Broyden mixing:
  rms(total) = 0.44982E-03    rms(broyden)= 0.44982E-03
  rms(prec ) = 0.48605E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3961
  7.9262  5.0330  2.7925  2.5765  1.7526  1.6772  1.6772  1.1624  1.1624  0.9409
  1.0262  1.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69584387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06789151
  PAW double counting   =      3520.80756491    -3529.35633520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07035476
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05411091 eV

  energy without entropy =      -82.05411091  energy(sigma->0) =      -82.05411091


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




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


    POTLOK:  cpu time    0.1084: real time    0.1089
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    4.7493: real time    4.7613
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2176: real time    0.2181
    MIXING:  cpu time    0.0064: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    5.0830: real time    5.0959

 eigenvalue-minimisations  :  4784
 total energy-change (2. order) :-0.5564148E-04  (-0.6399465E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926672 magnetization 

 Broyden mixing:
  rms(total) = 0.15278E-03    rms(broyden)= 0.15278E-03
  rms(prec ) = 0.19099E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3929
  8.1845  5.3088  2.9339  2.6050  2.1015  2.1015  1.3728  1.1910  1.1910  0.9610
  0.9610  1.0980  1.0980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75627726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06758489
  PAW double counting   =      3520.69600067    -3529.24500289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.00943844
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05416655 eV

  energy without entropy =      -82.05416655  energy(sigma->0) =      -82.05416655


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




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


    POTLOK:  cpu time    0.1091: real time    0.1096
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    4.3997: real time    4.4113
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2182: real time    0.2187
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    4.7352: real time    4.7478

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) :-0.4301043E-04  (-0.3704744E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926563 magnetization 

 Broyden mixing:
  rms(total) = 0.67898E-04    rms(broyden)= 0.67898E-04
  rms(prec ) = 0.96795E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3863
  8.0346  5.9252  3.0600  2.7127  2.5820  1.8873  1.5991  1.2006  1.2006  0.9449
  1.0076  1.0867  1.0834  1.0834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.77141871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06726098
  PAW double counting   =      3520.67877568    -3529.22777637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99401762
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05420956 eV

  energy without entropy =      -82.05420956  energy(sigma->0) =      -82.05420956


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




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


    POTLOK:  cpu time    0.1085: real time    0.1090
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    4.3185: real time    4.3301
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2194: real time    0.2199
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    4.6553: real time    4.6680

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) :-0.1756215E-04  (-0.8810325E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926557 magnetization 

 Broyden mixing:
  rms(total) = 0.50435E-04    rms(broyden)= 0.50434E-04
  rms(prec ) = 0.67049E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4312
  8.1534  6.3613  3.8409  2.8182  2.3968  1.9924  1.9924  1.4293  1.1960  1.1960
  1.0961  1.0961  0.9486  0.9750  0.9750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.80067266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736710
  PAW double counting   =      3520.68484477    -3529.23391206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96482076
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422712 eV

  energy without entropy =      -82.05422712  energy(sigma->0) =      -82.05422712


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




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


    POTLOK:  cpu time    0.1086: real time    0.1092
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    4.0457: real time    4.0558
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2176: real time    0.2182
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    4.3809: real time    4.3921

 eigenvalue-minimisations  :  3832
 total energy-change (2. order) :-0.1166739E-04  (-0.5312511E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926532 magnetization 

 Broyden mixing:
  rms(total) = 0.24293E-04    rms(broyden)= 0.24293E-04
  rms(prec ) = 0.32758E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4664
  8.0584  7.0918  4.4306  2.8710  2.5153  2.4290  1.8350  1.5931  1.2093  1.2093
  1.1524  1.1524  1.0333  0.9805  0.9805  0.9209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82071405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06733403
  PAW double counting   =      3520.65833754    -3529.20735030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94481249
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423879 eV

  energy without entropy =      -82.05423879  energy(sigma->0) =      -82.05423879


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




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


    POTLOK:  cpu time    0.1093: real time    0.1099
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    3.8425: real time    3.8520
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2246: real time    0.2252
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    4.1848: real time    4.1954

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.4011568E-05  (-0.4708559E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926516 magnetization 

 Broyden mixing:
  rms(total) = 0.25223E-04    rms(broyden)= 0.25223E-04
  rms(prec ) = 0.28147E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5650
  7.9542  7.9542  5.0136  3.2573  2.6407  2.6407  2.2106  1.8594  1.5269  1.1944
  1.1944  1.1576  1.1576  0.9668  0.9668  0.9919  0.9188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83161951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734822
  PAW double counting   =      3520.70350135    -3529.25250508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93393427
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424280 eV

  energy without entropy =      -82.05424280  energy(sigma->0) =      -82.05424280


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




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


    POTLOK:  cpu time    0.1098: real time    0.1104
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    3.6550: real time    3.6639
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2178: real time    0.2183
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.9917: real time    4.0017

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) :-0.2529460E-05  (-0.3089165E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926536 magnetization 

 Broyden mixing:
  rms(total) = 0.80476E-05    rms(broyden)= 0.80471E-05
  rms(prec ) = 0.89340E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5292
  8.2037  8.2037  5.3666  3.4661  2.7067  2.5321  2.1964  1.8954  1.5318  1.2023
  1.2023  1.1556  1.1556  1.0274  0.9649  0.9649  0.8747  0.8747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83939598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737420
  PAW double counting   =      3520.68645469    -3529.23547185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92617287
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424533 eV

  energy without entropy =      -82.05424533  energy(sigma->0) =      -82.05424533


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




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


    POTLOK:  cpu time    0.1095: real time    0.1101
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    4.0058: real time    4.0155
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2190: real time    0.2195
    MIXING:  cpu time    0.0093: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    4.3454: real time    4.3562

 eigenvalue-minimisations  :  3724
 total energy-change (2. order) :-0.2812853E-06  (-0.2583966E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926530 magnetization 

 Broyden mixing:
  rms(total) = 0.68906E-05    rms(broyden)= 0.68905E-05
  rms(prec ) = 0.74403E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5557
  8.8271  8.2833  5.6323  3.8367  2.8007  2.4332  2.2020  1.9909  1.6202  1.3497
  1.3497  1.1743  1.1743  1.1285  0.9667  0.9667  0.9837  0.9503  0.8873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84007838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736948
  PAW double counting   =      3520.68804552    -3529.23706349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92548522
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424561 eV

  energy without entropy =      -82.05424561  energy(sigma->0) =      -82.05424561


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




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


    POTLOK:  cpu time    0.1101: real time    0.1105
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    3.6193: real time    3.6284
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2174: real time    0.2180
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.9577: real time    3.9678

 eigenvalue-minimisations  :  3244
 total energy-change (2. order) :-0.2635647E-06  (-0.1725638E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926532 magnetization 

 Broyden mixing:
  rms(total) = 0.37068E-05    rms(broyden)= 0.37068E-05
  rms(prec ) = 0.39370E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5641
  9.2353  8.2829  5.7938  4.1031  2.7695  2.6854  2.5154  1.9495  1.9495  1.4439
  1.1856  1.1856  1.1952  1.1952  1.1158  0.9838  0.9838  0.9499  0.8793  0.8793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84004086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736522
  PAW double counting   =      3520.68949638    -3529.23851151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92552159
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424588 eV

  energy without entropy =      -82.05424588  energy(sigma->0) =      -82.05424588


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




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


    POTLOK:  cpu time    0.1103: real time    0.1108
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    3.8213: real time    3.8310
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2189: real time    0.2194
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    4.1614: real time    4.1721

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.9535916E-07  (-0.9919083E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926528 magnetization 

 Broyden mixing:
  rms(total) = 0.13125E-05    rms(broyden)= 0.13124E-05
  rms(prec ) = 0.13703E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5267
  9.3323  8.2563  5.8282  4.1075  2.9571  2.5464  2.2266  2.2266  1.7041  1.7041
  1.6828  1.1905  1.1905  1.1645  1.1645  1.0669  1.0669  0.9327  0.9562  0.9562
  0.7999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83985620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736338
  PAW double counting   =      3520.68678871    -3529.23580306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92570529
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424597 eV

  energy without entropy =      -82.05424597  energy(sigma->0) =      -82.05424597


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




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


    POTLOK:  cpu time    0.1111: real time    0.1116
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    4.0466: real time    4.0568
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2241: real time    0.2247
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    4.3917: real time    4.4030

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.1685794E-07  (-0.1109689E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926530 magnetization 

 Broyden mixing:
  rms(total) = 0.54930E-06    rms(broyden)= 0.54928E-06
  rms(prec ) = 0.59008E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5070
  9.3858  8.2871  5.8836  4.3155  3.0598  2.7924  2.4716  2.2417  1.8056  1.8056
  1.4070  1.4070  1.1824  1.1824  1.1215  1.1215  1.1065  0.9412  0.9412  0.9509
  0.9334  0.8117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83994120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736299
  PAW double counting   =      3520.68697784    -3529.23599272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92561939
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424599 eV

  energy without entropy =      -82.05424599  energy(sigma->0) =      -82.05424599


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




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


    POTLOK:  cpu time    0.1122: real time    0.1128
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    3.5940: real time    3.6028
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    3.7080: real time    3.7174

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) :-0.8948973E-08  (-0.5558221E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926530 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83984548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736188
  PAW double counting   =      3520.68718580    -3529.23620062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571407
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424600 eV

  energy without entropy =      -82.05424600  energy(sigma->0) =      -82.05424600


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




 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 :  -3.1179     XC(G=0):  -1.9601     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       1.3719      0.00000
     24       1.5918      0.00000
     25       1.9582      0.00000
     26       2.3818      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6093      2.00000
      2     -21.3032      2.00000
      3     -21.0054      2.00000
      4     -20.5781      2.00000
      5     -16.5701      2.00000
      6     -15.9230      2.00000
      7     -15.3267      2.00000
      8     -13.2681      2.00000
      9     -12.5490      2.00000
     10     -11.7366      2.00000
     11     -10.9415      2.00000
     12     -10.6512      2.00000
     13      -9.9955      2.00000
     14      -9.4976      2.00000
     15      -8.6768      2.00000
     16      -7.8473      2.00000
     17      -5.0417      2.00000
     18      -4.1516      2.00000
     19      -3.9042      2.00000
     20      -3.2612      2.00000
     21       0.5743      0.00000
     22       0.6767      0.00000
     23       1.5172      0.00000
     24       1.7318      0.00000
     25       2.0954      0.00000
     26       2.5079      0.00000
     27       2.7845      0.00000
     28       2.9280      0.00000

 k-point     3 :       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       1.9541      0.00000
     24       2.1562      0.00000
     25       2.5121      0.00000
     26       2.8908      0.00000
     27       3.2329      0.00000
     28       3.4443      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7601      2.00000
      2     -23.1214      2.00000
      3     -20.7653      2.00000
      4     -20.3678      2.00000
      5     -17.2144      2.00000
      6     -16.8658      2.00000
      7     -13.7154      2.00000
      8     -12.3260      2.00000
      9     -12.0481      2.00000
     10     -11.0129      2.00000
     11     -10.7794      2.00000
     12     -10.5852      2.00000
     13      -9.4730      2.00000
     14      -9.4452      2.00000
     15      -9.1498      2.00000
     16      -8.5976      2.00000
     17      -4.9656      2.00000
     18      -4.8231      2.00000
     19      -4.5463      2.00000
     20      -3.8614      2.00000
     21       1.4383      0.00000
     22       1.7124      0.00000
     23       2.6840      0.00000
     24       2.8581      0.00000
     25       3.0303      0.00000
     26       3.2182      0.00000
     27       3.2214      0.00000
     28       3.6910      0.00000

 k-point     5 :       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       3.7060      0.00000
     28       3.7061      0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.6306      2.00000
      2     -21.9910      2.00000
      3     -20.3577      2.00000
      4     -20.1045      2.00000
      5     -17.2277      2.00000
      6     -16.0743      2.00000
      7     -14.2684      2.00000
      8     -13.3820      2.00000
      9     -12.8883      2.00000
     10     -12.4912      2.00000
     11     -10.9716      2.00000
     12     -10.6447      2.00000
     13      -9.8732      2.00000
     14      -9.2308      2.00000
     15      -8.6794      2.00000
     16      -7.6546      2.00000
     17      -5.1751      2.00000
     18      -4.0783      2.00000
     19      -3.7842      2.00000
     20      -3.2455      2.00000
     21       0.5567      0.00000
     22       0.6260      0.00000
     23       1.4944      0.00000
     24       1.7123      0.00000
     25       2.0489      0.00000
     26       2.4977      0.00000
     27       2.5637      0.00000
     28       2.5814      0.00000

 k-point     7 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.5236      2.00000
      2     -21.9027      2.00000
      3     -20.9341      2.00000
      4     -20.0940      2.00000
      5     -16.5483      2.00000
      6     -16.4318      2.00000
      7     -14.7150      2.00000
      8     -13.1266      2.00000
      9     -12.7779      2.00000
     10     -12.0473      2.00000
     11     -10.9430      2.00000
     12     -10.2808      2.00000
     13      -9.9414      2.00000
     14      -9.4011      2.00000
     15      -8.8263      2.00000
     16      -7.7939      2.00000
     17      -5.1309      2.00000
     18      -4.1811      2.00000
     19      -3.9575      2.00000
     20      -3.3469      2.00000
     21       0.6518      0.00000
     22       0.7433      0.00000
     23       1.6393      0.00000
     24       1.8528      0.00000
     25       2.1810      0.00000
     26       2.6229      0.00000
     27       2.7773      0.00000
     28       2.8477      0.00000

 k-point     8 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.2039      2.00000
      2     -21.9944      2.00000
      3     -21.6449      2.00000
      4     -20.1229      2.00000
      5     -17.0076      2.00000
      6     -15.5549      2.00000
      7     -15.2153      2.00000
      8     -12.6879      2.00000
      9     -12.4600      2.00000
     10     -11.1292      2.00000
     11     -11.0007      2.00000
     12     -10.0621      2.00000
     13      -9.8564      2.00000
     14      -9.4959      2.00000
     15      -9.1437      2.00000
     16      -8.1507      2.00000
     17      -4.9702      2.00000
     18      -4.5320      2.00000
     19      -4.3822      2.00000
     20      -3.6215      2.00000
     21       0.9655      0.00000
     22       1.1090      0.00000
     23       2.0749      0.00000
     24       2.2781      0.00000
     25       2.5836      0.00000
     26       2.9989      0.00000
     27       3.2425      0.00000
     28       3.2446      0.00000

 k-point     9 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.6760      2.00000
      2     -23.0415      2.00000
      3     -21.2439      2.00000
      4     -20.3371      2.00000
      5     -17.2467      2.00000
      6     -16.3745      2.00000
      7     -13.8417      2.00000
      8     -12.1556      2.00000
      9     -12.1455      2.00000
     10     -11.2479      2.00000
     11     -10.9190      2.00000
     12     -10.1600      2.00000
     13      -9.6562      2.00000
     14      -9.3843      2.00000
     15      -8.9895      2.00000
     16      -8.5861      2.00000
     17      -4.9707      2.00000
     18      -4.8490      2.00000
     19      -4.6892      2.00000
     20      -3.9815      2.00000
     21       1.5266      0.00000
     22       1.7478      0.00000
     23       2.8029      0.00000
     24       2.8874      0.00000
     25       3.0134      0.00000
     26       3.2675      0.00000
     27       3.4476      0.00000
     28       3.6783      0.00000

 k-point    10 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -23.9496      2.00000
      2     -23.9487      2.00000
      3     -20.7639      2.00000
      4     -20.7629      2.00000
      5     -16.9937      2.00000
      6     -16.9913      2.00000
      7     -12.7164      2.00000
      8     -12.7141      2.00000
      9     -11.5275      2.00000
     10     -11.5260      2.00000
     11     -10.7710      2.00000
     12     -10.7698      2.00000
     13      -9.0669      2.00000
     14      -9.0655      2.00000
     15      -9.0469      2.00000
     16      -9.0455      2.00000
     17      -5.1125      2.00000
     18      -5.1081      2.00000
     19      -4.3469      2.00000
     20      -4.3443      2.00000
     21       2.2709      0.00000
     22       2.2714      0.00000
     23       2.6408      0.00000
     24       2.6424      0.00000
     25       3.2300      0.00000
     26       3.2307      0.00000
     27       3.8194      0.00000
     28       3.8195      0.00000

 k-point    11 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -24.6760      2.00000
      2     -23.0415      2.00000
      3     -21.2439      2.00000
      4     -20.3372      2.00000
      5     -17.2462      2.00000
      6     -16.3751      2.00000
      7     -13.8415      2.00000
      8     -12.1554      2.00000
      9     -12.1464      2.00000
     10     -11.2476      2.00000
     11     -10.9193      2.00000
     12     -10.1591      2.00000
     13      -9.6549      2.00000
     14      -9.3842      2.00000
     15      -8.9905      2.00000
     16      -8.5867      2.00000
     17      -4.9709      2.00000
     18      -4.8486      2.00000
     19      -4.6900      2.00000
     20      -3.9808      2.00000
     21       1.5264      0.00000
     22       1.7477      0.00000
     23       2.8029      0.00000
     24       2.8870      0.00000
     25       3.0133      0.00000
     26       3.2674      0.00000
     27       3.4480      0.00000
     28       3.6786      0.00000

 k-point    12 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.2039      2.00000
      2     -21.9944      2.00000
      3     -21.6449      2.00000
      4     -20.1230      2.00000
      5     -17.0072      2.00000
      6     -15.5556      2.00000
      7     -15.2153      2.00000
      8     -12.6878      2.00000
      9     -12.4602      2.00000
     10     -11.1286      2.00000
     11     -11.0013      2.00000
     12     -10.0608      2.00000
     13      -9.8560      2.00000
     14      -9.4965      2.00000
     15      -9.1438      2.00000
     16      -8.1512      2.00000
     17      -4.9710      2.00000
     18      -4.5323      2.00000
     19      -4.3818      2.00000
     20      -3.6210      2.00000
     21       0.9654      0.00000
     22       1.1090      0.00000
     23       2.0749      0.00000
     24       2.2780      0.00000
     25       2.5835      0.00000
     26       2.9985      0.00000
     27       3.2425      0.00000
     28       3.2442      0.00000

 k-point    13 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -25.5236      2.00000
      2     -21.9027      2.00000
      3     -20.9341      2.00000
      4     -20.0940      2.00000
      5     -16.5483      2.00000
      6     -16.4314      2.00000
      7     -14.7159      2.00000
      8     -13.1266      2.00000
      9     -12.7779      2.00000
     10     -12.0462      2.00000
     11     -10.9434      2.00000
     12     -10.2815      2.00000
     13      -9.9408      2.00000
     14      -9.4008      2.00000
     15      -8.8263      2.00000
     16      -7.7941      2.00000
     17      -5.1314      2.00000
     18      -4.1814      2.00000
     19      -3.9572      2.00000
     20      -3.3466      2.00000
     21       0.6518      0.00000
     22       0.7433      0.00000
     23       1.6393      0.00000
     24       1.8528      0.00000
     25       2.1810      0.00000
     26       2.6229      0.00000
     27       2.7775      0.00000
     28       2.8480      0.00000

 k-point    14 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.3747      2.00000
      2     -22.8542      2.00000
      3     -20.1615      2.00000
      4     -19.5384      2.00000
      5     -17.1353      2.00000
      6     -16.6883      2.00000
      7     -13.5069      2.00000
      8     -13.4028      2.00000
      9     -13.4005      2.00000
     10     -12.4129      2.00000
     11     -10.9709      2.00000
     12     -10.0199      2.00000
     13      -9.8448      2.00000
     14      -9.1327      2.00000
     15      -8.9892      2.00000
     16      -7.6200      2.00000
     17      -5.2960      2.00000
     18      -4.1751      2.00000
     19      -4.0029      2.00000
     20      -3.4707      2.00000
     21       0.8021      0.00000
     22       0.8506      0.00000
     23       1.8617      0.00000
     24       2.0764      0.00000
     25       2.3041      0.00000
     26       2.6887      0.00000
     27       2.8097      0.00000
     28       2.8503      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.2682      2.00000
      2     -22.7579      2.00000
      3     -20.7256      2.00000
      4     -19.6579      2.00000
      5     -16.8886      2.00000
      6     -16.5102      2.00000
      7     -13.8649      2.00000
      8     -13.2370      2.00000
      9     -13.0515      2.00000
     10     -12.1623      2.00000
     11     -11.1012      2.00000
     12      -9.8678      2.00000
     13      -9.7369      2.00000
     14      -9.1554      2.00000
     15      -9.0947      2.00000
     16      -7.7254      2.00000
     17      -5.2940      2.00000
     18      -4.2662      2.00000
     19      -4.1669      2.00000
     20      -3.5876      2.00000
     21       0.9042      0.00000
     22       0.9593      0.00000
     23       2.0051      0.00000
     24       2.2183      0.00000
     25       2.4214      0.00000
     26       2.9114      0.00000
     27       2.9269      0.00000
     28       2.9943      0.00000

 k-point    16 :       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       2.4340      0.00000
     24       2.6448      0.00000
     25       2.7744      0.00000
     26       3.1123      0.00000
     27       3.2401      0.00000
     28       3.4256      0.00000

 k-point    17 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.4258      2.00000
      2     -22.8045      2.00000
      3     -22.0110      2.00000
      4     -20.7094      2.00000
      5     -16.8527      2.00000
      6     -15.5857      2.00000
      7     -14.2246      2.00000
      8     -12.5071      2.00000
      9     -11.6930      2.00000
     10     -11.5947      2.00000
     11     -10.7711      2.00000
     12      -9.8081      2.00000
     13      -9.7753      2.00000
     14      -9.2570      2.00000
     15      -8.8132      2.00000
     16      -8.5791      2.00000
     17      -5.0260      2.00000
     18      -5.0142      2.00000
     19      -4.9794      2.00000
     20      -4.2907      2.00000
     21       1.8024      0.00000
     22       1.8783      0.00000
     23       2.8501      0.00000
     24       3.1463      0.00000
     25       3.3675      0.00000
     26       3.3874      0.00000
     27       3.5992      0.00000
     28       3.7781      0.00000

 k-point    18 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -23.7046      2.00000
      2     -23.7038      2.00000
      3     -21.4024      2.00000
      4     -21.4021      2.00000
      5     -16.3291      2.00000
      6     -16.3277      2.00000
      7     -13.2820      2.00000
      8     -13.2804      2.00000
      9     -11.1067      2.00000
     10     -11.1054      2.00000
     11     -10.5747      2.00000
     12     -10.5735      2.00000
     13      -9.1606      2.00000
     14      -9.1591      2.00000
     15      -8.9829      2.00000
     16      -8.9817      2.00000
     17      -5.1939      2.00000
     18      -5.1901      2.00000
     19      -4.6967      2.00000
     20      -4.6948      2.00000
     21       2.5313      0.00000
     22       2.5325      0.00000
     23       2.7064      0.00000
     24       2.7075      0.00000
     25       3.4512      0.00000
     26       3.4519      0.00000
     27       4.0887      0.00000
     28       4.0893      0.00000

 k-point    19 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.4258      2.00000
      2     -22.8045      2.00000
      3     -22.0110      2.00000
      4     -20.7095      2.00000
      5     -16.8523      2.00000
      6     -15.5863      2.00000
      7     -14.2244      2.00000
      8     -12.5079      2.00000
      9     -11.6930      2.00000
     10     -11.5944      2.00000
     11     -10.7710      2.00000
     12      -9.8068      2.00000
     13      -9.7741      2.00000
     14      -9.2573      2.00000
     15      -8.8142      2.00000
     16      -8.5798      2.00000
     17      -5.0272      2.00000
     18      -5.0129      2.00000
     19      -4.9804      2.00000
     20      -4.2897      2.00000
     21       1.8021      0.00000
     22       1.8782      0.00000
     23       2.8499      0.00000
     24       3.1462      0.00000
     25       3.3675      0.00000
     26       3.3871      0.00000
     27       3.5998      0.00000
     28       3.7782      0.00000

 k-point    20 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -24.9504      2.00000
      2     -22.4725      2.00000
      3     -21.7693      2.00000
      4     -20.0654      2.00000
      5     -17.0565      2.00000
      6     -15.3400      2.00000
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     26       3.1118      0.00000
     27       3.2406      0.00000
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 k-point    21 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
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     27       2.9272      0.00000
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 k-point    22 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.9544      2.00000
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     21       1.2468      0.00000
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     25       2.6651      0.00000
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     27       3.0499      0.00000
     28       3.3310      0.00000

 k-point    23 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -24.8490      2.00000
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     25       2.8121      0.00000
     26       2.9047      0.00000
     27       3.0773      0.00000
     28       3.3566      0.00000

 k-point    24 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
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     25       3.0600      0.00000
     26       3.2207      0.00000
     27       3.2594      0.00000
     28       3.6485      0.00000

 k-point    25 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
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     27       3.9671      0.00000
     28       4.0161      0.00000

 k-point    26 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
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     27       4.1588      0.00000
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 k-point    27 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
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     27       3.9672      0.00000
     28       4.0157      0.00000

 k-point    28 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
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     27       3.2594      0.00000
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 k-point    29 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
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     27       3.0773      0.00000
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 k-point    30 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
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 k-point    31 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
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 k-point    32 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.9678      2.00000
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 k-point    33 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
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     25       3.5834      0.00000
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     27       4.5465      0.00000
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 k-point    34 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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 k-point    35 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
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     21       0.4816      0.00000
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     26       2.4080      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point    36 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.6093      2.00000
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     10     -11.7366      2.00000
     11     -10.9415      2.00000
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     14      -9.4976      2.00000
     15      -8.6768      2.00000
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     17      -5.0417      2.00000
     18      -4.1516      2.00000
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     20      -3.2612      2.00000
     21       0.5743      0.00000
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     25       2.0723      0.00000
     26       2.5390      0.00000
     27       2.7845      0.00000
     28       2.8757      0.00000

 k-point    37 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.2890      2.00000
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     10     -10.8866      2.00000
     11     -10.7133      2.00000
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     27       3.1549      0.00000
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 k-point    38 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.7601      2.00000
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     25       3.0303      0.00000
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 k-point    39 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
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     17      -5.1003      2.00000
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     21       2.1903      0.00000
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     23       2.6306      0.00000
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     25       3.1517      0.00000
     26       3.1520      0.00000
     27       3.7056      0.00000
     28       3.7059      0.00000

 k-point    40 :       0.0000    0.1250    0.5000
  band No.  band energies     occupation 
      1     -25.6306      2.00000
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     23       1.4924      0.00000
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     25       2.0544      0.00000
     26       2.4279      0.00000
     27       2.5812      0.00000
     28       2.6262      0.00000

 k-point    41 :       0.1250    0.1250    0.5000
  band No.  band energies     occupation 
      1     -25.5236      2.00000
      2     -21.9027      2.00000
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     11     -10.9430      2.00000
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     21       0.6518      0.00000
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     23       1.6373      0.00000
     24       1.8560      0.00000
     25       2.1897      0.00000
     26       2.5558      0.00000
     27       2.8350      0.00000
     28       2.8674      0.00000

 k-point    42 :       0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1     -25.2039      2.00000
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     22       1.1091      0.00000
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     25       2.6009      0.00000
     26       2.9351      0.00000
     27       3.1824      0.00000
     28       3.4579      0.00000

 k-point    43 :       0.3750    0.1250    0.5000
  band No.  band energies     occupation 
      1     -24.6760      2.00000
      2     -23.0415      2.00000
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     10     -11.2479      2.00000
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     13      -9.6562      2.00000
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     20      -3.9815      2.00000
     21       1.5266      0.00000
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     23       2.7952      0.00000
     24       2.9095      0.00000
     25       2.9903      0.00000
     26       3.2878      0.00000
     27       3.5040      0.00000
     28       3.5725      0.00000

 k-point    44 :       0.5000    0.1250    0.5000
  band No.  band energies     occupation 
      1     -23.9496      2.00000
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     10     -11.5260      2.00000
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     19      -4.3469      2.00000
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     21       2.2709      0.00000
     22       2.2714      0.00000
     23       2.6408      0.00000
     24       2.6424      0.00000
     25       3.2299      0.00000
     26       3.2306      0.00000
     27       3.8397      0.00000
     28       3.8748      0.00000

 k-point    45 :      -0.3750    0.1250    0.5000
  band No.  band energies     occupation 
      1     -24.6760      2.00000
      2     -23.0415      2.00000
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     10     -11.2476      2.00000
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     21       1.5264      0.00000
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     25       2.9902      0.00000
     26       3.2878      0.00000
     27       3.5046      0.00000
     28       3.5725      0.00000

 k-point    46 :      -0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1     -25.2039      2.00000
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     25       2.6008      0.00000
     26       2.9350      0.00000
     27       3.1818      0.00000
     28       3.4580      0.00000

 k-point    47 :      -0.1250    0.1250    0.5000
  band No.  band energies     occupation 
      1     -25.5236      2.00000
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     11     -10.9434      2.00000
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     25       2.1897      0.00000
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     27       2.8353      0.00000
     28       2.8676      0.00000

 k-point    48 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -25.3747      2.00000
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     11     -10.9709      2.00000
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     26       2.5663      0.00000
     27       2.6964      0.00000
     28       2.9810      0.00000

 k-point    49 :       0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -25.2682      2.00000
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     25       2.5441      0.00000
     26       2.6738      0.00000
     27       2.9282      0.00000
     28       3.0579      0.00000

 k-point    50 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -24.9504      2.00000
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     21       1.2329      0.00000
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     25       2.9498      0.00000
     26       3.0036      0.00000
     27       3.1378      0.00000
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 k-point    51 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -24.4258      2.00000
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     21       1.8024      0.00000
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     25       3.2381      0.00000
     26       3.5324      0.00000
     27       3.6553      0.00000
     28       3.7238      0.00000

 k-point    52 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -23.7046      2.00000
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     21       2.5313      0.00000
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     25       3.4512      0.00000
     26       3.4519      0.00000
     27       4.1105      0.00000
     28       4.1114      0.00000

 k-point    53 :      -0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -24.4258      2.00000
      2     -22.8045      2.00000
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     10     -11.5944      2.00000
     11     -10.7710      2.00000
     12      -9.8068      2.00000
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     14      -9.2573      2.00000
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     17      -5.0272      2.00000
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     21       1.8021      0.00000
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     23       2.8497      0.00000
     24       3.1808      0.00000
     25       3.2378      0.00000
     26       3.5326      0.00000
     27       3.6553      0.00000
     28       3.7199      0.00000

 k-point    54 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -24.9504      2.00000
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     10     -11.5415      2.00000
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     12      -9.8046      2.00000
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     14      -9.2010      2.00000
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     17      -5.2259      2.00000
     18      -4.5898      2.00000
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     20      -3.8937      2.00000
     21       1.2327      0.00000
     22       1.2911      0.00000
     23       2.4492      0.00000
     24       2.5757      0.00000
     25       2.9495      0.00000
     26       3.0036      0.00000
     27       3.1377      0.00000
     28       3.3367      0.00000

 k-point    55 :      -0.1250    0.2500    0.5000
  band No.  band energies     occupation 
      1     -25.2682      2.00000
      2     -22.7579      2.00000
      3     -20.7256      2.00000
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     10     -12.1602      2.00000
     11     -11.1017      2.00000
     12      -9.8663      2.00000
     13      -9.7379      2.00000
     14      -9.1561      2.00000
     15      -9.0941      2.00000
     16      -7.7256      2.00000
     17      -5.2948      2.00000
     18      -4.2666      2.00000
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     20      -3.5872      2.00000
     21       0.9040      0.00000
     22       0.9593      0.00000
     23       2.0127      0.00000
     24       2.1793      0.00000
     25       2.5440      0.00000
     26       2.6737      0.00000
     27       2.9284      0.00000
     28       3.0581      0.00000

 k-point    56 :       0.0000    0.3750    0.5000
  band No.  band energies     occupation 
      1     -24.9544      2.00000
      2     -23.6702      2.00000
      3     -19.8627      2.00000
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     10     -11.7260      2.00000
     11     -11.2433      2.00000
     12     -10.1093      2.00000
     13      -9.5994      2.00000
     14      -9.4970      2.00000
     15      -8.5766      2.00000
     16      -7.7226      2.00000
     17      -5.2497      2.00000
     18      -4.4554      2.00000
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     20      -3.7887      2.00000
     21       1.2468      0.00000
     22       1.3072      0.00000
     23       2.4921      0.00000
     24       2.5375      0.00000
     25       2.7447      0.00000
     26       2.8209      0.00000
     27       3.0205      0.00000
     28       3.2018      0.00000

 k-point    57 :       0.1250    0.3750    0.5000
  band No.  band energies     occupation 
      1     -24.8490      2.00000
      2     -23.5693      2.00000
      3     -20.3994      2.00000
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     10     -11.5520      2.00000
     11     -11.5235      2.00000
     12     -10.0121      2.00000
     13      -9.4478      2.00000
     14      -9.4441      2.00000
     15      -8.5756      2.00000
     16      -7.7725      2.00000
     17      -5.3062      2.00000
     18      -4.5779      2.00000
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     20      -3.9157      2.00000
     21       1.3571      0.00000
     22       1.4114      0.00000
     23       2.6382      0.00000
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     25       2.8802      0.00000
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     27       3.1507      0.00000
     28       3.1902      0.00000

 k-point    58 :       0.2500    0.3750    0.5000
  band No.  band energies     occupation 
      1     -24.5345      2.00000
      2     -23.2689      2.00000
      3     -21.4081      2.00000
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     10     -12.2090      2.00000
     11     -11.1552      2.00000
     12      -9.8204      2.00000
     13      -9.3512      2.00000
     14      -9.3162      2.00000
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     17      -5.3857      2.00000
     18      -4.9112      2.00000
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     20      -4.2401      2.00000
     21       1.7009      0.00000
     22       1.7143      0.00000
     23       2.9054      0.00000
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     25       3.0775      0.00000
     26       3.1213      0.00000
     27       3.4140      0.00000
     28       3.5469      0.00000

 k-point    59 :       0.3750    0.3750    0.5000
  band No.  band energies     occupation 
      1     -24.0160      2.00000
      2     -22.7773      2.00000
      3     -22.4196      2.00000
      4     -21.3056      2.00000
      5     -16.2051      2.00000
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      8     -13.1658      2.00000
      9     -11.5756      2.00000
     10     -11.2482      2.00000
     11     -10.6665      2.00000
     12      -9.7491      2.00000
     13      -9.5229      2.00000
     14      -9.1727      2.00000
     15      -8.7216      2.00000
     16      -8.6115      2.00000
     17      -5.3479      2.00000
     18      -5.2538      2.00000
     19      -5.0448      2.00000
     20      -4.6627      2.00000
     21       2.2467      0.00000
     22       2.2693      0.00000
     23       2.8865      0.00000
     24       3.3537      0.00000
     25       3.6275      0.00000
     26       3.8057      0.00000
     27       3.9156      0.00000
     28       4.0047      0.00000

 k-point    60 :       0.5000    0.3750    0.5000
  band No.  band energies     occupation 
      1     -23.3045      2.00000
      2     -23.3038      2.00000
      3     -22.1115      2.00000
      4     -22.1112      2.00000
      5     -15.5556      2.00000
      6     -15.5551      2.00000
      7     -13.9963      2.00000
      8     -13.9953      2.00000
      9     -10.5888      2.00000
     10     -10.5873      2.00000
     11     -10.3827      2.00000
     12     -10.3816      2.00000
     13      -9.2577      2.00000
     14      -9.2559      2.00000
     15      -8.9970      2.00000
     16      -8.9959      2.00000
     17      -5.3329      2.00000
     18      -5.3299      2.00000
     19      -5.0881      2.00000
     20      -5.0867      2.00000
     21       2.9797      0.00000
     22       2.9816      0.00000
     23       3.0162      0.00000
     24       3.0166      0.00000
     25       3.7212      0.00000
     26       3.7216      0.00000
     27       4.1588      0.00000
     28       4.1609      0.00000

 k-point    61 :      -0.3750    0.3750    0.5000
  band No.  band energies     occupation 
      1     -24.0160      2.00000
      2     -22.7773      2.00000
      3     -22.4196      2.00000
      4     -21.3057      2.00000
      5     -16.2049      2.00000
      6     -14.8100      2.00000
      7     -14.7573      2.00000
      8     -13.1660      2.00000
      9     -11.5755      2.00000
     10     -11.2493      2.00000
     11     -10.6647      2.00000
     12      -9.7488      2.00000
     13      -9.5225      2.00000
     14      -9.1725      2.00000
     15      -8.7223      2.00000
     16      -8.6121      2.00000
     17      -5.3494      2.00000
     18      -5.2522      2.00000
     19      -5.0461      2.00000
     20      -4.6615      2.00000
     21       2.2468      0.00000
     22       2.2690      0.00000
     23       2.8863      0.00000
     24       3.3539      0.00000
     25       3.6265      0.00000
     26       3.8057      0.00000
     27       3.9162      0.00000
     28       4.0045      0.00000

 k-point    62 :      -0.2500    0.3750    0.5000
  band No.  band energies     occupation 
      1     -24.5345      2.00000
      2     -23.2689      2.00000
      3     -21.4081      2.00000
      4     -20.4349      2.00000
      5     -16.6703      2.00000
      6     -15.6496      2.00000
      7     -13.8709      2.00000
      8     -12.8693      2.00000
      9     -12.3446      2.00000
     10     -12.2088      2.00000
     11     -11.1533      2.00000
     12      -9.8196      2.00000
     13      -9.3518      2.00000
     14      -9.3168      2.00000
     15      -8.5652      2.00000
     16      -8.0571      2.00000
     17      -5.3871      2.00000
     18      -4.9099      2.00000
     19      -4.6217      2.00000
     20      -4.2392      2.00000
     21       1.7006      0.00000
     22       1.7143      0.00000
     23       2.9059      0.00000
     24       2.9156      0.00000
     25       3.0775      0.00000
     26       3.1204      0.00000
     27       3.4137      0.00000
     28       3.5469      0.00000

 k-point    63 :      -0.1250    0.3750    0.5000
  band No.  band energies     occupation 
      1     -24.8490      2.00000
      2     -23.5693      2.00000
      3     -20.3994      2.00000
      4     -19.6717      2.00000
      5     -16.9280      2.00000
      6     -16.5387      2.00000
      7     -13.5977      2.00000
      8     -13.4076      2.00000
      9     -13.0174      2.00000
     10     -11.5521      2.00000
     11     -11.5218      2.00000
     12     -10.0114      2.00000
     13      -9.4488      2.00000
     14      -9.4446      2.00000
     15      -8.5752      2.00000
     16      -7.7726      2.00000
     17      -5.3071      2.00000
     18      -4.5772      2.00000
     19      -4.3150      2.00000
     20      -3.9152      2.00000
     21       1.3569      0.00000
     22       1.4114      0.00000
     23       2.6382      0.00000
     24       2.6500      0.00000
     25       2.8802      0.00000
     26       2.9188      0.00000
     27       3.1506      0.00000
     28       3.1896      0.00000

 k-point    64 :       0.0000    0.5000    0.5000
  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       1.7638      0.00000
     22       1.7645      0.00000
     23       2.2781      0.00000
     24       2.2788      0.00000
     25       3.3701      0.00000
     26       3.3702      0.00000
     27       3.5372      0.00000
     28       3.5374      0.00000

 k-point    65 :       0.1250    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.2769      2.00000
      2     -24.2764      2.00000
      3     -20.0058      2.00000
      4     -20.0048      2.00000
      5     -16.7106      2.00000
      6     -16.7100      2.00000
      7     -13.6573      2.00000
      8     -13.6563      2.00000
      9     -12.2251      2.00000
     10     -12.2241      2.00000
     11     -10.6945      2.00000
     12     -10.6918      2.00000
     13      -9.4182      2.00000
     14      -9.4151      2.00000
     15      -8.0675      2.00000
     16      -8.0648      2.00000
     17      -5.0323      2.00000
     18      -5.0305      2.00000
     19      -4.2039      2.00000
     20      -4.2019      2.00000
     21       1.8815      0.00000
     22       1.8822      0.00000
     23       2.3697      0.00000
     24       2.3703      0.00000
     25       3.3940      0.00000
     26       3.3956      0.00000
     27       3.5226      0.00000
     28       3.5227      0.00000

 k-point    66 :       0.2500    0.5000    0.5000
  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       3.2343      0.00000
     26       3.2351      0.00000
     27       3.9541      0.00000
     28       3.9542      0.00000

 k-point    67 :       0.3750    0.5000    0.5000
  band No.  band energies     occupation 
      1     -23.4594      2.00000
      2     -23.4588      2.00000
      3     -21.9069      2.00000
      4     -21.9062      2.00000
      5     -15.4969      2.00000
      6     -15.4965      2.00000
      7     -13.9418      2.00000
      8     -13.9412      2.00000
      9     -11.3742      2.00000
     10     -11.3736      2.00000
     11     -10.1293      2.00000
     12     -10.1267      2.00000
     13      -9.2249      2.00000
     14      -9.2227      2.00000
     15      -8.6738      2.00000
     16      -8.6729      2.00000
     17      -5.4443      2.00000
     18      -5.4422      2.00000
     19      -4.9484      2.00000
     20      -4.9472      2.00000
     21       2.7492      0.00000
     22       2.7500      0.00000
     23       2.9146      0.00000
     24       2.9154      0.00000
     25       3.5834      0.00000
     26       3.5841      0.00000
     27       4.5527      0.00000
     28       4.5529      0.00000

 k-point    68 :       0.5000    0.5000    0.5000
  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     -14.7682      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    0.2186: real time    0.2191
    FORLOC:  cpu time    0.0158: real time    0.0159
    FORNL :  cpu time    0.3478: real time    0.3488
    STRESS:  cpu time    1.7452: real time    1.7497
    FORCOR:  cpu time    0.1247: real time    0.1251
    FORHAR:  cpu time    0.0390: real time    0.0392
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0001: real time    0.0003

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

         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    0.0378: 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  -34708.08106-34466.66426 34638.02926    -0.05337    -0.00810    -0.04832
  n-local   -72.80715   -76.10574   -84.34880    -0.00017    -0.00015     0.00244
  augment     2.67491     3.06823     4.41073    -0.00024     0.00003    -0.00043
  Kinetic   664.16576   676.79470   723.36792    -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      -1.45323    -1.31917    -2.12852     0.00396     0.00513    -0.03768
  in kB      -4.50218    -4.08687    -6.59428     0.01226     0.01590    -0.11675
  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   -.135E-05 -.107E-05 -.112E-05
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   0.400E-06 -.164E-05 -.623E-06
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   0.455E-06 0.867E-06 -.647E-06
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   -.557E-06 0.175E-05 -.190E-05
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   0.378E-07 0.205E-06 -.849E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   0.242E-06 -.445E-06 0.933E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.759E-07 0.314E-06 0.650E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   0.271E-06 -.325E-06 -.128E-05
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   0.116E-05 0.115E-05 -.265E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   -.151E-05 -.459E-06 0.487E-06
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   0.170E-05 0.521E-06 0.143E-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   -.228E-05 -.276E-06 -.188E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   -.137E-05 0.588E-06 -.745E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105908      0.098125     -0.318247
      0.30600      0.32863      0.72962         0.104063     -0.098991      0.323808
      2.30637      1.72224      0.72934         0.107274      0.103180      0.321953
      0.30556      2.48293     29.52288         0.105132     -0.100098     -0.314795
      2.61130      4.30467     28.53534        -0.119047     -0.168472      0.378140
      0.61257      4.21063      1.71905        -0.128804      0.166844     -0.391067
      2.61224      2.14992      1.71825        -0.127357     -0.167941     -0.385194
      0.60995      2.05639     28.53308        -0.117069      0.165496      0.388555
      0.83485      3.83389     29.60436         0.020840     -0.027060      0.157698
      2.83576      0.37109      0.64941         0.012105      0.027939     -0.161795
      0.83513      1.67963      0.64805         0.017140     -0.028335     -0.157338
      2.83535      2.52539     29.60394         0.019816      0.029314      0.158281
 -----------------------------------------------------------------------------------
    total drift:                                0.000180      0.000001     -0.000075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95529320 eV

  energy  without entropy=      -82.95529320  energy(sigma->0) =      -82.95529320
  enthalpy is  TOTEN    =       -82.95497042 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1145: real time    0.1147


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


     LOOP+:  cpu time  137.9009: real time  138.2773
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   151359. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      44301. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      51179. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      142.049
                            User time (sec):      140.399
                          System time (sec):        1.650
                         Elapsed time (sec):      142.475
  
                   Maximum memory used (kb):      204912.
                   Average memory used (kb):           0.
  
                          Minor page faults:        72465
                          Major page faults:            0
                 Voluntary context switches:         1988
