 vasp.5.3.5 31Mar14 (build Jun 01 2017 17:55:53) complex                        
  
 executed on             LinuxIFC date 2020.11.10  15:19:37
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


 INCAR:
 POTCAR:   PAW_PBE Si 05Jan2001                   
 POTCAR:   PAW_PBE Si 05Jan2001                   
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   103.0669 eV,    7.5752 Ry                                         
                                                                                
   TITEL  = PAW_PBE Si 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  322.069                                                            
   DEXC   =    -.007                                                            
   RMAX   =    2.944    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   QCUT   =   -4.246; QGAM   =    8.493    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     2   .000      7  1.900                                                     
  local pseudopotential read in
  partial core-charges 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 Si 05Jan2001                   :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0003 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in direct lattice
  velocities 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  0.000  0.000  0.000-   2 2.95   2 2.95   2 2.95   2 2.95
   2  0.250  0.250  0.250-   1 2.95   1 2.95   1 2.95   1 2.95
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     6.8127331764
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   3.4063665882,   3.4063665882)
 A2 = (   3.4063665882,   0.0000000000,   3.4063665882)
 A3 = (   3.4063665882,   3.4063665882,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .
 
 
 KPOINTS: Gamma centered Monkhorst-Pack           

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    8     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    9     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   10    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   13     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   14     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   15     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   16    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   18    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   19     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   20     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   21     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   22    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   25    -1.000000     0.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   26    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   27    -1.000000   120.000000     0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   28     1.000000    90.000000     0.000000     0.000000    -1.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.000000     0.707107     0.707107     0.250000     0.250000     0.250000
   30     1.000000    90.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   31    -1.000000   180.000000     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   32    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   33    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   34     1.000000    90.000000     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000    -1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.707107     0.000000     0.707107     0.250000     0.250000     0.250000
   37    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   38    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   39    -1.000000   180.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   40     1.000000    90.000000     0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   41     1.000000   180.000000     0.707107     0.707107     0.000000     0.250000     0.250000     0.250000
   42     1.000000    90.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   43    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   44    -1.000000   180.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   45    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   46     1.000000   180.000000     0.000000    -0.707107     0.707107     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.707107    -0.707107     0.000000     0.250000     0.250000     0.250000
   48     1.000000   180.000000     0.707107     0.000000    -0.707107     0.250000     0.250000     0.250000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     72 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.083333  0.000000  0.000000      8.000000
  0.166667  0.000000  0.000000      8.000000
  0.250000  0.000000  0.000000      8.000000
  0.333333  0.000000  0.000000      8.000000
  0.416667  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.083333  0.083333  0.000000      6.000000
  0.166667  0.083333  0.000000     24.000000
  0.250000  0.083333  0.000000     24.000000
  0.333333  0.083333  0.000000     24.000000
  0.416667  0.083333  0.000000     24.000000
  0.500000  0.083333  0.000000     24.000000
 -0.416667  0.083333  0.000000     24.000000
 -0.333333  0.083333  0.000000     24.000000
 -0.250000  0.083333  0.000000     24.000000
 -0.166667  0.083333  0.000000     24.000000
 -0.083333  0.083333  0.000000     12.000000
  0.166667  0.166667  0.000000      6.000000
  0.250000  0.166667  0.000000     24.000000
  0.333333  0.166667  0.000000     24.000000
  0.416667  0.166667  0.000000     24.000000
  0.500000  0.166667  0.000000     24.000000
 -0.416667  0.166667  0.000000     24.000000
 -0.333333  0.166667  0.000000     24.000000
 -0.250000  0.166667  0.000000     24.000000
 -0.166667  0.166667  0.000000     12.000000
  0.250000  0.250000  0.000000      6.000000
  0.333333  0.250000  0.000000     24.000000
  0.416667  0.250000  0.000000     24.000000
  0.500000  0.250000  0.000000     24.000000
 -0.416667  0.250000  0.000000     24.000000
 -0.333333  0.250000  0.000000     24.000000
 -0.250000  0.250000  0.000000     12.000000
  0.333333  0.333333  0.000000      6.000000
  0.416667  0.333333  0.000000     24.000000
  0.500000  0.333333  0.000000     24.000000
 -0.416667  0.333333  0.000000     24.000000
 -0.333333  0.333333  0.000000     12.000000
  0.416667  0.416667  0.000000      6.000000
  0.500000  0.416667  0.000000     24.000000
 -0.416667  0.416667  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.250000  0.166667  0.083333     24.000000
  0.333333  0.166667  0.083333     48.000000
  0.416667  0.166667  0.083333     48.000000
  0.500000  0.166667  0.083333     48.000000
 -0.416667  0.166667  0.083333     24.000000
  0.333333  0.250000  0.083333     24.000000
  0.416667  0.250000  0.083333     48.000000
  0.500000  0.250000  0.083333     48.000000
 -0.416667  0.250000  0.083333     48.000000
 -0.333333  0.250000  0.083333     48.000000
 -0.250000  0.250000  0.083333     48.000000
 -0.166667  0.250000  0.083333     24.000000
  0.416667  0.333333  0.083333     24.000000
  0.500000  0.333333  0.083333     48.000000
 -0.416667  0.333333  0.083333     48.000000
 -0.333333  0.333333  0.083333     48.000000
 -0.250000  0.333333  0.083333     24.000000
  0.500000  0.416667  0.083333     24.000000
 -0.416667  0.416667  0.083333     48.000000
 -0.333333  0.416667  0.083333     24.000000
 -0.416667  0.500000  0.083333     12.000000
  0.500000  0.333333  0.166667     24.000000
 -0.416667  0.333333  0.166667     48.000000
 -0.333333  0.333333  0.166667     24.000000
 -0.416667  0.416667  0.166667     24.000000
 -0.333333  0.416667  0.166667     48.000000
 -0.250000  0.416667  0.166667     24.000000
 -0.333333  0.500000  0.166667     12.000000
 -0.250000  0.500000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.083333  0.083333  0.083333      8.000000
 -0.166667  0.166667  0.166667      8.000000
 -0.250000  0.250000  0.250000      8.000000
 -0.333333  0.333333  0.333333      8.000000
 -0.416667  0.416667  0.416667      8.000000
 -0.500000  0.500000  0.500000      4.000000
  0.000000  0.000000  0.166667      6.000000
 -0.083333  0.083333  0.250000     24.000000
 -0.166667  0.166667  0.333333     24.000000
 -0.250000  0.250000  0.416667     24.000000
 -0.333333  0.333333  0.500000     24.000000
 -0.416667  0.416667  0.583333     24.000000
  0.500000 -0.500000 -0.333333     24.000000
  0.416667 -0.416667 -0.250000     24.000000
  0.333333 -0.333333 -0.166667     24.000000
  0.250000 -0.250000 -0.083333     24.000000
  0.166667 -0.166667  0.000000     12.000000
  0.000000  0.000000  0.333333      6.000000
 -0.083333  0.083333  0.416667     24.000000
 -0.166667  0.166667  0.500000     24.000000
 -0.250000  0.250000  0.583333     24.000000
 -0.333333  0.333333  0.666667     24.000000
  0.583333 -0.583333 -0.250000     24.000000
  0.500000 -0.500000 -0.166667     24.000000
  0.416667 -0.416667 -0.083333     24.000000
  0.333333 -0.333333  0.000000     12.000000
  0.000000  0.000000  0.500000      6.000000
 -0.083333  0.083333  0.583333     24.000000
 -0.166667  0.166667  0.666667     24.000000
 -0.250000  0.250000  0.750000     24.000000
  0.666667 -0.666667 -0.166667     24.000000
  0.583333 -0.583333 -0.083333     24.000000
  0.500000 -0.500000  0.000000     12.000000
  0.000000  0.000000  0.666667      6.000000
 -0.083333  0.083333  0.750000     24.000000
 -0.166667  0.166667  0.833333     24.000000
  0.750000 -0.750000 -0.083333     24.000000
  0.666667 -0.666667  0.000000     12.000000
  0.000000  0.000000  0.833333      6.000000
 -0.083333  0.083333  0.916667     24.000000
  0.833333 -0.833333  0.000000     12.000000
  0.000000  0.000000  1.000000      3.000000
  0.000000  0.166667  0.333333     24.000000
 -0.083333  0.250000  0.416667     48.000000
 -0.166667  0.333333  0.500000     48.000000
 -0.250000  0.416667  0.583333     48.000000
  0.666667 -0.500000 -0.333333     24.000000
  0.000000  0.166667  0.500000     24.000000
 -0.083333  0.250000  0.583333     48.000000
 -0.166667  0.333333  0.666667     48.000000
  0.750000 -0.583333 -0.250000     48.000000
  0.666667 -0.500000 -0.166667     48.000000
  0.583333 -0.416667 -0.083333     48.000000
  0.500000 -0.333333  0.000000     24.000000
 -0.000000  0.166667  0.666667     24.000000
 -0.083333  0.250000  0.750000     48.000000
  0.833333 -0.666667 -0.166667     48.000000
  0.750000 -0.583333 -0.083333     48.000000
  0.666667 -0.500000  0.000000     24.000000
  0.000000  0.166667  0.833333     24.000000
  0.916667 -0.750000 -0.083333     48.000000
  0.833333 -0.666667  0.000000     24.000000
  1.000000 -0.833333  0.000000     12.000000
  0.000000  0.333333  0.666667     24.000000
  0.916667 -0.583333 -0.250000     48.000000
  0.833333 -0.500000 -0.166667     24.000000
  1.000000 -0.666667 -0.166667     24.000000
  0.916667 -0.583333 -0.083333     48.000000
  0.833333 -0.500000  0.000000     24.000000
  1.000000 -0.666667  0.000000     12.000000
  1.000000 -0.500000  0.000000      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     72   k-points in BZ     NKDIM =     72   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11618
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               2
 NGX,Y,Z   is equivalent  to a cutoff of  10.35, 10.35, 10.35 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.71, 20.71, 20.71 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    29 NGY =   29 NGZ =   29
 SYSTEM =  Si
 POSCAR =  Si

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    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  =  600.0 eV  44.10 Ry    6.64 a.u.   9.62  9.62  9.62*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1200.0 eV  augmentation charge cutoff
   NELM   =    500;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-09   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
 Ionic relaxation
   EDIFFG = 0.1E-08   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   =      2    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=  -0.530E-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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    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 =    -1;   SIGMA  =   0.03  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 =  0.31E-11  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      39.53       266.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.762904  1.441680  7.918905  0.582023
  Thomas-Fermi vector in A             =   1.862469
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    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)


 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     =    PE    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

 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



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


 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            4
 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)
 Fermi-smearing in eV        SIGMA  =   0.03


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


  energy-cutoff  :      600.00
  volume of cell :       79.05
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  3.406366588  3.406366588    -0.146783967  0.146783967  0.146783967
     3.406366588  0.000000000  3.406366588     0.146783967 -0.146783967  0.146783967
     3.406366588  3.406366588  0.000000000     0.146783967  0.146783967 -0.146783967

  length of vectors
     4.817329827  4.817329827  4.817329827     0.254237288  0.254237288  0.254237288


 
 k-points in units of 2pi/SCALE and weight: Gamma centered Monkhorst-Pack           
   0.00000000  0.00000000  0.00000000       0.001
  -0.08333333  0.08333333  0.08333333       0.005
  -0.16666667  0.16666667  0.16666667       0.005
  -0.25000000  0.25000000  0.25000000       0.005
  -0.33333333  0.33333333  0.33333333       0.005
  -0.41666667  0.41666667  0.41666667       0.005
  -0.50000000  0.50000000  0.50000000       0.002
   0.00000000  0.00000000  0.16666667       0.003
  -0.08333333  0.08333333  0.25000000       0.014
  -0.16666667  0.16666667  0.33333333       0.014
  -0.25000000  0.25000000  0.41666667       0.014
  -0.33333333  0.33333333  0.50000000       0.014
  -0.41666667  0.41666667  0.58333333       0.014
   0.50000000 -0.50000000 -0.33333333       0.014
   0.41666667 -0.41666667 -0.25000000       0.014
   0.33333333 -0.33333333 -0.16666667       0.014
   0.25000000 -0.25000000 -0.08333333       0.014
   0.16666667 -0.16666667  0.00000000       0.007
   0.00000000  0.00000000  0.33333333       0.003
  -0.08333333  0.08333333  0.41666667       0.014
  -0.16666667  0.16666667  0.50000000       0.014
  -0.25000000  0.25000000  0.58333333       0.014
  -0.33333333  0.33333333  0.66666667       0.014
   0.58333333 -0.58333333 -0.25000000       0.014
   0.50000000 -0.50000000 -0.16666667       0.014
   0.41666667 -0.41666667 -0.08333333       0.014
   0.33333333 -0.33333333  0.00000000       0.007
   0.00000000  0.00000000  0.50000000       0.003
  -0.08333333  0.08333333  0.58333333       0.014
  -0.16666667  0.16666667  0.66666667       0.014
  -0.25000000  0.25000000  0.75000000       0.014
   0.66666667 -0.66666667 -0.16666667       0.014
   0.58333333 -0.58333333 -0.08333333       0.014
   0.50000000 -0.50000000  0.00000000       0.007
   0.00000000  0.00000000  0.66666667       0.003
  -0.08333333  0.08333333  0.75000000       0.014
  -0.16666667  0.16666667  0.83333333       0.014
   0.75000000 -0.75000000 -0.08333333       0.014
   0.66666667 -0.66666667  0.00000000       0.007
   0.00000000  0.00000000  0.83333333       0.003
  -0.08333333  0.08333333  0.91666667       0.014
   0.83333333 -0.83333333  0.00000000       0.007
   0.00000000  0.00000000  1.00000000       0.002
   0.00000000  0.16666667  0.33333333       0.014
  -0.08333333  0.25000000  0.41666667       0.028
  -0.16666667  0.33333333  0.50000000       0.028
  -0.25000000  0.41666667  0.58333333       0.028
   0.66666667 -0.50000000 -0.33333333       0.014
   0.00000000  0.16666667  0.50000000       0.014
  -0.08333333  0.25000000  0.58333333       0.028
  -0.16666667  0.33333333  0.66666667       0.028
   0.75000000 -0.58333333 -0.25000000       0.028
   0.66666667 -0.50000000 -0.16666667       0.028
   0.58333333 -0.41666667 -0.08333333       0.028
   0.50000000 -0.33333333  0.00000000       0.014
  -0.00000000  0.16666667  0.66666667       0.014
  -0.08333333  0.25000000  0.75000000       0.028
   0.83333333 -0.66666667 -0.16666667       0.028
   0.75000000 -0.58333333 -0.08333333       0.028
   0.66666667 -0.50000000  0.00000000       0.014
   0.00000000  0.16666667  0.83333333       0.014
   0.91666667 -0.75000000 -0.08333333       0.028
   0.83333333 -0.66666667  0.00000000       0.014
   1.00000000 -0.83333333  0.00000000       0.007
   0.00000000  0.33333333  0.66666667       0.014
   0.91666667 -0.58333333 -0.25000000       0.028
   0.83333333 -0.50000000 -0.16666667       0.014
   1.00000000 -0.66666667 -0.16666667       0.014
   0.91666667 -0.58333333 -0.08333333       0.028
   0.83333333 -0.50000000  0.00000000       0.014
   1.00000000 -0.66666667  0.00000000       0.007
   1.00000000 -0.50000000  0.00000000       0.003
 
 k-points in reciprocal lattice and weights: Gamma centered Monkhorst-Pack           
   0.00000000  0.00000000  0.00000000       0.001
   0.08333333  0.00000000  0.00000000       0.005
   0.16666667  0.00000000  0.00000000       0.005
   0.25000000  0.00000000  0.00000000       0.005
   0.33333333  0.00000000  0.00000000       0.005
   0.41666667  0.00000000  0.00000000       0.005
   0.50000000  0.00000000  0.00000000       0.002
   0.08333333  0.08333333  0.00000000       0.003
   0.16666667  0.08333333  0.00000000       0.014
   0.25000000  0.08333333  0.00000000       0.014
   0.33333333  0.08333333  0.00000000       0.014
   0.41666667  0.08333333  0.00000000       0.014
   0.50000000  0.08333333  0.00000000       0.014
  -0.41666667  0.08333333  0.00000000       0.014
  -0.33333333  0.08333333  0.00000000       0.014
  -0.25000000  0.08333333  0.00000000       0.014
  -0.16666667  0.08333333  0.00000000       0.014
  -0.08333333  0.08333333  0.00000000       0.007
   0.16666667  0.16666667  0.00000000       0.003
   0.25000000  0.16666667  0.00000000       0.014
   0.33333333  0.16666667  0.00000000       0.014
   0.41666667  0.16666667  0.00000000       0.014
   0.50000000  0.16666667  0.00000000       0.014
  -0.41666667  0.16666667  0.00000000       0.014
  -0.33333333  0.16666667  0.00000000       0.014
  -0.25000000  0.16666667  0.00000000       0.014
  -0.16666667  0.16666667  0.00000000       0.007
   0.25000000  0.25000000  0.00000000       0.003
   0.33333333  0.25000000  0.00000000       0.014
   0.41666667  0.25000000  0.00000000       0.014
   0.50000000  0.25000000  0.00000000       0.014
  -0.41666667  0.25000000  0.00000000       0.014
  -0.33333333  0.25000000  0.00000000       0.014
  -0.25000000  0.25000000  0.00000000       0.007
   0.33333333  0.33333333  0.00000000       0.003
   0.41666667  0.33333333  0.00000000       0.014
   0.50000000  0.33333333  0.00000000       0.014
  -0.41666667  0.33333333  0.00000000       0.014
  -0.33333333  0.33333333  0.00000000       0.007
   0.41666667  0.41666667  0.00000000       0.003
   0.50000000  0.41666667  0.00000000       0.014
  -0.41666667  0.41666667  0.00000000       0.007
   0.50000000  0.50000000  0.00000000       0.002
   0.25000000  0.16666667  0.08333333       0.014
   0.33333333  0.16666667  0.08333333       0.028
   0.41666667  0.16666667  0.08333333       0.028
   0.50000000  0.16666667  0.08333333       0.028
  -0.41666667  0.16666667  0.08333333       0.014
   0.33333333  0.25000000  0.08333333       0.014
   0.41666667  0.25000000  0.08333333       0.028
   0.50000000  0.25000000  0.08333333       0.028
  -0.41666667  0.25000000  0.08333333       0.028
  -0.33333333  0.25000000  0.08333333       0.028
  -0.25000000  0.25000000  0.08333333       0.028
  -0.16666667  0.25000000  0.08333333       0.014
   0.41666667  0.33333333  0.08333333       0.014
   0.50000000  0.33333333  0.08333333       0.028
  -0.41666667  0.33333333  0.08333333       0.028
  -0.33333333  0.33333333  0.08333333       0.028
  -0.25000000  0.33333333  0.08333333       0.014
   0.50000000  0.41666667  0.08333333       0.014
  -0.41666667  0.41666667  0.08333333       0.028
  -0.33333333  0.41666667  0.08333333       0.014
  -0.41666667  0.50000000  0.08333333       0.007
   0.50000000  0.33333333  0.16666667       0.014
  -0.41666667  0.33333333  0.16666667       0.028
  -0.33333333  0.33333333  0.16666667       0.014
  -0.41666667  0.41666667  0.16666667       0.014
  -0.33333333  0.41666667  0.16666667       0.028
  -0.25000000  0.41666667  0.16666667       0.014
  -0.33333333  0.50000000  0.16666667       0.007
  -0.25000000  0.50000000  0.25000000       0.003
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.70318329  1.70318329  1.70318329
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    2685
 k-point  2 :   0.0833 0.0000 0.0000  plane waves:    2682
 k-point  3 :   0.1667 0.0000 0.0000  plane waves:    2659
 k-point  4 :   0.2500 0.0000 0.0000  plane waves:    2644
 k-point  5 :   0.3333 0.0000 0.0000  plane waves:    2641
 k-point  6 :   0.4167 0.0000 0.0000  plane waves:    2617
 k-point  7 :   0.5000 0.0000 0.0000  plane waves:    2638
 k-point  8 :   0.0833 0.0833 0.0000  plane waves:    2681
 k-point  9 :   0.1667 0.0833 0.0000  plane waves:    2663
 k-point 10 :   0.2500 0.0833 0.0000  plane waves:    2642
 k-point 11 :   0.3333 0.0833 0.0000  plane waves:    2643
 k-point 12 :   0.4167 0.0833 0.0000  plane waves:    2647
 k-point 13 :   0.5000 0.0833 0.0000  plane waves:    2632
 k-point 14 :  -0.4167 0.0833 0.0000  plane waves:    2634
 k-point 15 :  -0.3333 0.0833 0.0000  plane waves:    2637
 k-point 16 :  -0.2500 0.0833 0.0000  plane waves:    2635
 k-point 17 :  -0.1667 0.0833 0.0000  plane waves:    2646
 k-point 18 :  -0.0833 0.0833 0.0000  plane waves:    2671
 k-point 19 :   0.1667 0.1667 0.0000  plane waves:    2649
 k-point 20 :   0.2500 0.1667 0.0000  plane waves:    2642
 k-point 21 :   0.3333 0.1667 0.0000  plane waves:    2645
 k-point 22 :   0.4167 0.1667 0.0000  plane waves:    2648
 k-point 23 :   0.5000 0.1667 0.0000  plane waves:    2642
 k-point 24 :  -0.4167 0.1667 0.0000  plane waves:    2626
 k-point 25 :  -0.3333 0.1667 0.0000  plane waves:    2629
 k-point 26 :  -0.2500 0.1667 0.0000  plane waves:    2638
 k-point 27 :  -0.1667 0.1667 0.0000  plane waves:    2643
 k-point 28 :   0.2500 0.2500 0.0000  plane waves:    2650
 k-point 29 :   0.3333 0.2500 0.0000  plane waves:    2637
 k-point 30 :   0.4167 0.2500 0.0000  plane waves:    2635
 k-point 31 :   0.5000 0.2500 0.0000  plane waves:    2634
 k-point 32 :  -0.4167 0.2500 0.0000  plane waves:    2633
 k-point 33 :  -0.3333 0.2500 0.0000  plane waves:    2633
 k-point 34 :  -0.2500 0.2500 0.0000  plane waves:    2642
 k-point 35 :   0.3333 0.3333 0.0000  plane waves:    2626
 k-point 36 :   0.4167 0.3333 0.0000  plane waves:    2636
 k-point 37 :   0.5000 0.3333 0.0000  plane waves:    2633
 k-point 38 :  -0.4167 0.3333 0.0000  plane waves:    2627
 k-point 39 :  -0.3333 0.3333 0.0000  plane waves:    2618
 k-point 40 :   0.4167 0.4167 0.0000  plane waves:    2642
 k-point 41 :   0.5000 0.4167 0.0000  plane waves:    2632
 k-point 42 :  -0.4167 0.4167 0.0000  plane waves:    2626
 k-point 43 :   0.5000 0.5000 0.0000  plane waves:    2650
 k-point 44 :   0.2500 0.1667 0.0833  plane waves:    2644
 k-point 45 :   0.3333 0.1667 0.0833  plane waves:    2644
 k-point 46 :   0.4167 0.1667 0.0833  plane waves:    2636
 k-point 47 :   0.5000 0.1667 0.0833  plane waves:    2634
 k-point 48 :  -0.4167 0.1667 0.0833  plane waves:    2632
 k-point 49 :   0.3333 0.2500 0.0833  plane waves:    2639
 k-point 50 :   0.4167 0.2500 0.0833  plane waves:    2635
 k-point 51 :   0.5000 0.2500 0.0833  plane waves:    2637
 k-point 52 :  -0.4167 0.2500 0.0833  plane waves:    2638
 k-point 53 :  -0.3333 0.2500 0.0833  plane waves:    2641
 k-point 54 :  -0.2500 0.2500 0.0833  plane waves:    2639
 k-point 55 :  -0.1667 0.2500 0.0833  plane waves:    2637
 k-point 56 :   0.4167 0.3333 0.0833  plane waves:    2650
 k-point 57 :   0.5000 0.3333 0.0833  plane waves:    2643
 k-point 58 :  -0.4167 0.3333 0.0833  plane waves:    2632
 k-point 59 :  -0.3333 0.3333 0.0833  plane waves:    2629
 k-point 60 :  -0.2500 0.3333 0.0833  plane waves:    2641
 k-point 61 :   0.5000 0.4167 0.0833  plane waves:    2639
 k-point 62 :  -0.4167 0.4167 0.0833  plane waves:    2633
 k-point 63 :  -0.3333 0.4167 0.0833  plane waves:    2637
 k-point 64 :  -0.4167 0.5000 0.0833  plane waves:    2634
 k-point 65 :   0.5000 0.3333 0.1667  plane waves:    2644
 k-point 66 :  -0.4167 0.3333 0.1667  plane waves:    2643
 k-point 67 :  -0.3333 0.3333 0.1667  plane waves:    2638
 k-point 68 :  -0.4167 0.4167 0.1667  plane waves:    2638
 k-point 69 :  -0.3333 0.4167 0.1667  plane waves:    2638
 k-point 70 :  -0.2500 0.4167 0.1667  plane waves:    2642
 k-point 71 :  -0.3333 0.5000 0.1667  plane waves:    2636
 k-point 72 :  -0.2500 0.5000 0.2500  plane waves:    2608

 maximum and minimum number of plane-waves per node :      2685     2608

 maximum number of plane-waves:      2685
 maximum index in each direction: 
   IXMAX=   10   IYMAX=    9   IZMAX=    9
   IXMIN=  -10   IYMIN=  -10   IZMIN=   -9

 WARNING: aliasing errors must be expected set NGX to  42 to avoid them
 WARNING: aliasing errors must be expected set NGY to  40 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  38 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    54438. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      12472. kBytes
   fftplans  :       1986. kBytes
   grid      :       3744. kBytes
   one-center:          6. kBytes
   wavefun   :       6230. kBytes
 
     INWAV:  cpu time    0.00: real time    0.00
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 19
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   6859 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         2769 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.413
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.60: real time    0.60
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.63

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.9290494E+01  (-0.2984499E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -23.42780296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.70503128
  PAW double counting   =        65.95520812      -30.76852678
  entropy T*S    EENTRO =        -0.00151846
  eigenvalues    EBANDS =        -7.42475431
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =         9.29049370 eV

  energy without entropy =        9.29201216  energy(sigma->0) =        9.29125293


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




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


     EDDAV:  cpu time    0.88: real time    0.88
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.1693597E+02  (-0.1659726E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -23.42780296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.70503128
  PAW double counting   =        65.95520812      -30.76852678
  entropy T*S    EENTRO =        -0.00082383
  eigenvalues    EBANDS =       -24.36142145
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -7.64547881 eV

  energy without entropy =       -7.64465498  energy(sigma->0) =       -7.64506689


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




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


     EDDAV:  cpu time    0.72: real time    0.72
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.72: real time    0.73

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.4170384E+00  (-0.4167302E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -23.42780296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.70503128
  PAW double counting   =        65.95520812      -30.76852678
  entropy T*S    EENTRO =        -0.00074361
  eigenvalues    EBANDS =       -24.77854006
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06251720 eV

  energy without entropy =       -8.06177358  energy(sigma->0) =       -8.06214539


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




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


     EDDAV:  cpu time    0.80: real time    0.80
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.80: real time    0.80

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2524798E-02  (-0.2524756E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -23.42780296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.70503128
  PAW double counting   =        65.95520812      -30.76852678
  entropy T*S    EENTRO =        -0.00074521
  eigenvalues    EBANDS =       -24.78106326
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06504200 eV

  energy without entropy =       -8.06429679  energy(sigma->0) =       -8.06466939


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




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


     EDDAV:  cpu time    0.74: real time    0.74
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.78: real time    0.79

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5998482E-05  (-0.5998521E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4938165 magnetization 

 Broyden mixing:
  rms(total) = 0.15861E+00    rms(broyden)= 0.15861E+00
  rms(prec ) = 0.39250E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -23.42780296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.70503128
  PAW double counting   =        65.95520812      -30.76852678
  entropy T*S    EENTRO =        -0.00074521
  eigenvalues    EBANDS =       -24.78106926
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06504799 eV

  energy without entropy =       -8.06430278  energy(sigma->0) =       -8.06467539


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.69: real time    0.69
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.76: real time    0.78

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1638619E-02  (-0.2526807E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4956456 magnetization 

 Broyden mixing:
  rms(total) = 0.10073E+00    rms(broyden)= 0.10073E+00
  rms(prec ) = 0.25252E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7237
  2.7237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -23.66381602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.66884032
  PAW double counting   =        65.21587715      -29.99943475
  entropy T*S    EENTRO =        -0.00074678
  eigenvalues    EBANDS =       -24.61264529
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06668661 eV

  energy without entropy =       -8.06593984  energy(sigma->0) =       -8.06631322


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




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


    POTLOK:  cpu time    0.02: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.61: real time    0.61
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.69

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1810182E-02  (-0.9687133E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4992702 magnetization 

 Broyden mixing:
  rms(total) = 0.70860E-02    rms(broyden)= 0.70859E-02
  rms(prec ) = 0.22045E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5645
  2.5645  2.5645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.34185615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.56751666
  PAW double counting   =        63.98300904      -28.71930682
  entropy T*S    EENTRO =        -0.00073865
  eigenvalues    EBANDS =       -24.08138659
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06487643 eV

  energy without entropy =       -8.06413778  energy(sigma->0) =       -8.06450711


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.62: real time    0.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.70

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.8388496E-03  (-0.1613566E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4982333 magnetization 

 Broyden mixing:
  rms(total) = 0.40800E-02    rms(broyden)= 0.40800E-02
  rms(prec ) = 0.10730E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1767
  1.0353  2.9828  2.5121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.49765818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.55793946
  PAW double counting   =        64.14993927      -28.89856628
  entropy T*S    EENTRO =        -0.00074029
  eigenvalues    EBANDS =       -23.92366973
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06571528 eV

  energy without entropy =       -8.06497499  energy(sigma->0) =       -8.06534514


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.82: real time    0.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.91

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.8244809E-04  (-0.9406942E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4983844 magnetization 

 Broyden mixing:
  rms(total) = 0.11185E-02    rms(broyden)= 0.11185E-02
  rms(prec ) = 0.26470E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3850
  0.9991  3.4907  2.8138  2.2364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.54214974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.55183854
  PAW double counting   =        64.06370306      -28.80929147
  entropy T*S    EENTRO =        -0.00074060
  eigenvalues    EBANDS =       -23.88839984
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06579773 eV

  energy without entropy =       -8.06505713  energy(sigma->0) =       -8.06542743


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.61: real time    0.62
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.70

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3769171E-04  (-0.7819043E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4983681 magnetization 

 Broyden mixing:
  rms(total) = 0.26620E-03    rms(broyden)= 0.26620E-03
  rms(prec ) = 0.56238E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1466
  3.5497  2.4947  2.4947  1.0482  1.1455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.54787741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.55134111
  PAW double counting   =        64.01458125      -28.75831320
  entropy T*S    EENTRO =        -0.00074176
  eigenvalues    EBANDS =       -23.88506258
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06583542 eV

  energy without entropy =       -8.06509366  energy(sigma->0) =       -8.06546454


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.83: real time    0.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.90: real time    0.92

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1075518E-06  (-0.6282264E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4983943 magnetization 

 Broyden mixing:
  rms(total) = 0.93558E-04    rms(broyden)= 0.93558E-04
  rms(prec ) = 0.21635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2480
  3.7063  2.8913  2.4563  2.4563  0.9890  0.9890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.54786127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.55112048
  PAW double counting   =        64.01405222      -28.75763029
  entropy T*S    EENTRO =        -0.00074173
  eigenvalues    EBANDS =       -23.88545315
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06583531 eV

  energy without entropy =       -8.06509358  energy(sigma->0) =       -8.06546445


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.60: real time    0.61
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.69

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.5123263E-06  (-0.4312789E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4983848 magnetization 

 Broyden mixing:
  rms(total) = 0.17072E-04    rms(broyden)= 0.17072E-04
  rms(prec ) = 0.41699E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0852
  3.7330  2.9279  2.5790  2.2507  0.9486  1.0305  1.1265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.54870652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.55098959
  PAW double counting   =        64.01975814      -28.76351364
  entropy T*S    EENTRO =        -0.00074175
  eigenvalues    EBANDS =       -23.88456185
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06583582 eV

  energy without entropy =       -8.06509407  energy(sigma->0) =       -8.06546495


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




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


    POTLOK:  cpu time    0.02: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.78: real time    0.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.88

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.6713074E-07  (-0.4415328E-09)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4983866 magnetization 

 Broyden mixing:
  rms(total) = 0.31055E-05    rms(broyden)= 0.31055E-05
  rms(prec ) = 0.61443E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1610
  3.7449  2.9248  2.9248  2.3490  2.3490  1.0351  1.0068  0.9534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.54848733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.55100481
  PAW double counting   =        64.01872045      -28.76243179
  entropy T*S    EENTRO =        -0.00074176
  eigenvalues    EBANDS =       -23.88480991
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06583576 eV

  energy without entropy =       -8.06509400  energy(sigma->0) =       -8.06546488


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.60: real time    0.61
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.68

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.1031381E-07  (-0.5086388E-10)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4983867 magnetization 

 Broyden mixing:
  rms(total) = 0.96789E-06    rms(broyden)= 0.96789E-06
  rms(prec ) = 0.22502E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0180
  3.7477  2.9680  2.7680  2.5478  2.2471  1.0387  1.0012  0.9618  0.8817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.54850699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.55100461
  PAW double counting   =        64.01840843      -28.76211400
  entropy T*S    EENTRO =        -0.00074176
  eigenvalues    EBANDS =       -23.88479621
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06583575 eV

  energy without entropy =       -8.06509399  energy(sigma->0) =       -8.06546487


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.53: real time    0.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.62

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1225430E-08  (-0.1295182E-11)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4983867 magnetization 

 Broyden mixing:
  rms(total) = 0.11694E-06    rms(broyden)= 0.11694E-06
  rms(prec ) = 0.17032E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1070
  3.7509  2.9304  2.9304  2.7186  2.2380  2.5115  1.0462  0.9913  0.9913  0.9613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.54851224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.55100510
  PAW double counting   =        64.01840674      -28.76211319
  entropy T*S    EENTRO =        -0.00074176
  eigenvalues    EBANDS =       -23.88478959
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06583575 eV

  energy without entropy =       -8.06509399  energy(sigma->0) =       -8.06546487


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




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


    POTLOK:  cpu time    0.02: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.38: real time    0.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.46: real time    0.47

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.4293952E-09  (-0.1356838E-12)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4983867 magnetization 

 Broyden mixing:
  rms(total) = 0.15959E-07    rms(broyden)= 0.15922E-07
  rms(prec ) = 0.34887E-07
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0194
  3.7514  3.0488  2.8650  2.6072  2.5284  2.2404  0.9622  0.9939  0.9939  1.1282
  1.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.54851171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.55100521
  PAW double counting   =        64.01842437      -28.76213110
  entropy T*S    EENTRO =        -0.00074176
  eigenvalues    EBANDS =       -23.88478973
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06583575 eV

  energy without entropy =       -8.06509399  energy(sigma->0) =       -8.06546487


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.39: real time    0.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.46: real time    0.47

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1303420E-09  (-0.2742448E-13)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4983866 magnetization 

 Broyden mixing:
  rms(total) = 0.81157E-08    rms(broyden)= 0.80448E-08
  rms(prec ) = 0.22613E-07
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0129
  3.7489  3.0751  2.8624  2.5774  2.5032  2.2187  2.2187  1.0563  1.0023  0.9691
  0.9691  0.9541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.54851171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.55100519
  PAW double counting   =        64.01842558      -28.76213233
  entropy T*S    EENTRO =        -0.00074176
  eigenvalues    EBANDS =       -23.88478973
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06583575 eV

  energy without entropy =       -8.06509399  energy(sigma->0) =       -8.06546487


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.38: real time    0.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.46: real time    0.47

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.1307399E-09  (-0.6611841E-13)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4983867 magnetization 

 Broyden mixing:
  rms(total) = 0.35717E-08    rms(broyden)= 0.34077E-08
  rms(prec ) = 0.12575E-07
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9839
  3.7502  3.0248  3.0248  2.2268  2.7412  2.5346  2.5346  1.0695  1.0008  1.0008
  0.9789  0.9518  0.9518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.54851143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.55100520
  PAW double counting   =        64.01842491      -28.76213163
  entropy T*S    EENTRO =        -0.00074176
  eigenvalues    EBANDS =       -23.88479002
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06583575 eV

  energy without entropy =       -8.06509399  energy(sigma->0) =       -8.06546487


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




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


    POTLOK:  cpu time    0.02: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.38: real time    0.39
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.41: real time    0.43

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.8063239E-10  ( 0.1072388E-12)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4983867 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.70337266
  Ewald energy   TEWEN  =      -182.17357237
  -Hartree energ DENC   =       -24.54851153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.55100519
  PAW double counting   =        64.01842502      -28.76213175
  entropy T*S    EENTRO =        -0.00074176
  eigenvalues    EBANDS =       -23.88478993
  atomic energy  EATOM  =       206.13311910
  ---------------------------------------------------
  free energy    TOTEN  =        -8.06583575 eV

  energy without entropy =       -8.06509399  energy(sigma->0) =       -8.06546487


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -89.1380       2 -89.1380
 
 
 
 E-fermi :   0.6746     XC(G=0):  -6.9586     alpha+bet : -6.0682


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7775      2.00000
      2      -1.7530      2.00000
      3       0.7591      0.06577
      4       0.7591      0.06577
      5       0.7591      0.06577
      6       2.8073      0.00000
      7       2.8073      0.00000
      8       2.8073      0.00000

 k-point     2 :       0.0833    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7305      2.00000
      2      -1.9928      2.00000
      3       0.6931      0.64573
      4       0.6931      0.64572
      5       0.8215      0.00559
      6       2.9063      0.00000
      7       2.9063      0.00000
      8       2.9173      0.00000

 k-point     3 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5925      2.00000
      2      -2.5533      2.00000
      3       0.5384      1.99141
      4       0.5384      1.99141
      5       0.8490      0.00187
      6       3.1416      0.00000
      7       3.1416      0.00000
      8       3.3135      0.00000

 k-point     4 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3742      2.00000
      2      -3.2166      2.00000
      3       0.3668      1.99999
      4       0.3668      1.99999
      5       0.7519      0.08665
      6       3.3949      0.00000
      7       3.3949      0.00000
      8       3.9869      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1023      2.00000
      2      -3.8508      2.00000
      3       0.2241      2.00000
      4       0.2241      2.00000
      5       0.6160      1.82499
      6       3.5765      0.00000
      7       3.5765      0.00000
      8       4.8020      0.00000

 k-point     6 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8406      2.00000
      2      -4.3440      2.00000
      3       0.1323      2.00000
      4       0.1323      2.00000
      5       0.5134      1.99684
      6       3.6662      0.00000
      7       3.6662      0.00000
      8       5.5741      0.00000

 k-point     7 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.7205      2.00000
      2      -4.5434      2.00000
      3       0.1008      2.00000
      4       0.1008      2.00000
      5       0.4763      1.99928
      6       3.6904      0.00000
      7       3.6904      0.00000
      8       5.9370      0.00000

 k-point     8 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.7146      2.00000
      2      -2.0600      2.00000
      3       0.5806      1.95439
      4       0.5806      1.95439
      5       1.0493      0.00000
      6       2.6732      0.00000
      7       3.0622      0.00000
      8       3.0622      0.00000

 k-point     9 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.6063      2.00000
      2      -2.4868      2.00000
      3       0.4009      1.99996
      4       0.4042      1.99996
      5       1.2368      0.00000
      6       2.6871      0.00000
      7       3.3358      0.00000
      8       3.3929      0.00000

 k-point    10 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4130      2.00000
      2      -3.0869      2.00000
      3       0.1696      2.00000
      4       0.2316      2.00000
      5       1.2545      0.00000
      6       2.9434      0.00000
      7       3.6117      0.00000
      8       3.8978      0.00000

 k-point    11 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.1544      2.00000
      2      -3.7120      2.00000
      3      -0.0603      2.00000
      4       0.1018      2.00000
      5       1.1661      0.00000
      6       3.2661      0.00000
      7       3.7976      0.00000
      8       4.5237      0.00000

 k-point    12 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.8774      2.00000
      2      -4.2496      2.00000
      3      -0.2400      2.00000
      4       0.0325      2.00000
      5       1.0661      0.00000
      6       3.4982      0.00000
      7       3.8650      0.00000
      8       5.2090      0.00000

 k-point    13 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.6910      2.00000
      2      -4.5595      2.00000
      3      -0.3457      2.00000
      4       0.0298      2.00000
      5       1.0028      0.00000
      6       3.6288      0.00000
      7       3.8433      0.00000
      8       5.7348      0.00000

 k-point    14 :      -0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.7339      2.00000
      2      -4.4912      2.00000
      3      -0.3671      2.00000
      4       0.0923      2.00000
      5       0.9937      0.00001
      6       3.6932      0.00000
      7       3.7633      0.00000
      8       5.6298      0.00000

 k-point    15 :      -0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9680      2.00000
      2      -4.0854      2.00000
      3      -0.3002      2.00000
      4       0.2128      2.00000
      5       1.0365      0.00000
      6       3.6241      0.00000
      7       3.6803      0.00000
      8       4.9909      0.00000

 k-point    16 :      -0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.2470      2.00000
      2      -3.5064      2.00000
      3      -0.1449      2.00000
      4       0.3754      1.99999
      5       1.1041      0.00000
      6       3.4118      0.00000
      7       3.5174      0.00000
      8       4.3013      0.00000

 k-point    17 :      -0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.4869      2.00000
      2      -2.8795      2.00000
      3       0.0931      2.00000
      4       0.5492      1.98681
      5       1.1277      0.00000
      6       3.1543      0.00000
      7       3.1896      0.00000
      8       3.7600      0.00000

 k-point    18 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.6529      2.00000
      2      -2.3209      2.00000
      3       0.3963      1.99997
      4       0.6781      0.92933
      5       1.0106      0.00000
      6       2.9388      0.00000
      7       2.9477      0.00000
      8       3.3044      0.00000

 k-point    19 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5275      2.00000
      2      -2.7246      2.00000
      3       0.2154      2.00000
      4       0.2154      2.00000
      5       1.6213      0.00000
      6       2.3804      0.00000
      7       3.6522      0.00000
      8       3.6522      0.00000

 k-point    20 :       0.2500    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3610      2.00000
      2      -3.1805      2.00000
      3      -0.0188      2.00000
      4       0.0377      2.00000
      5       1.8008      0.00000
      6       2.3996      0.00000
      7       3.9768      0.00000
      8       4.0428      0.00000

 k-point    21 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.1205      2.00000
      2      -3.7254      2.00000
      3      -0.3114      2.00000
      4      -0.0913      2.00000
      5       1.7817      0.00000
      6       2.7431      0.00000
      7       4.2072      0.00000
      8       4.4230      0.00000

 k-point    22 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.8394      2.00000
      2      -4.2492      2.00000
      3      -0.5795      2.00000
      4      -0.1538      2.00000
      5       1.6900      0.00000
      6       3.1851      0.00000
      7       4.2930      0.00000
      8       4.7740      0.00000

 k-point    23 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.6022      2.00000
      2      -4.6260      2.00000
      3      -0.7685      2.00000
      4      -0.1439      2.00000
      5       1.6104      0.00000
      6       3.5158      0.00000
      7       4.2531      0.00000
      8       5.2037      0.00000

 k-point    24 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.5638      2.00000
      2      -4.6824      2.00000
      3      -0.8529      2.00000
      4      -0.0641      2.00000
      5       1.5687      0.00000
      6       3.7027      0.00000
      7       4.1260      0.00000
      8       5.4046      0.00000

 k-point    25 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.7598      2.00000
      2      -4.3823      2.00000
      3      -0.8182      2.00000
      4       0.0757      2.00000
      5       1.5593      0.00000
      6       3.7774      0.00000
      7       3.9250      0.00000
      8       4.9685      0.00000

 k-point    26 :      -0.2500    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.0398      2.00000
      2      -3.8933      2.00000
      3      -0.6520      2.00000
      4       0.2544      2.00000
      5       1.5403      0.00000
      6       3.6539      0.00000
      7       3.6539      0.00000
      8       4.4649      0.00000

 k-point    27 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.2967      2.00000
      2      -3.3589      2.00000
      3      -0.3454      2.00000
      4       0.4334      1.99987
      5       1.4197      0.00000
      6       3.3505      0.00000
      7       3.3608      0.00000
      8       4.1498      0.00000

 k-point    28 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.2206      2.00000
      2      -3.4873      2.00000
      3      -0.1480      2.00000
      4      -0.1480      2.00000
      5       2.0828      0.00000
      6       2.0931      0.00000
      7       4.3743      0.00000
      8       4.3743      0.00000

 k-point    29 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.0010      2.00000
      2      -3.9208      2.00000
      3      -0.3823      2.00000
      4      -0.2849      2.00000
      5       2.0638      0.00000
      6       2.2678      0.00000
      7       4.6746      0.00000
      8       4.6888      0.00000

 k-point    30 :       0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.7250      2.00000
      2      -4.3855      2.00000
      3      -0.6936      2.00000
      4      -0.3534      2.00000
      5       2.0067      0.00000
      6       2.7269      0.00000
      7       4.7751      0.00000
      8       4.8376      0.00000

 k-point    31 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.4532      2.00000
      2      -4.7787      2.00000
      3      -0.9660      2.00000
      4      -0.3462      2.00000
      5       1.9444      0.00000
      6       3.3164      0.00000
      7       4.8124      0.00000
      8       4.8563      0.00000

 k-point    32 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.3381      2.00000
      2      -4.9295      2.00000
      3      -1.1292      2.00000
      4      -0.2647      2.00000
      5       1.9090      0.00000
      6       3.7979      0.00000
      7       4.6495      0.00000
      8       5.0064      0.00000

 k-point    33 :      -0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.4942      2.00000
      2      -4.7232      2.00000
      3      -1.1458      2.00000
      4      -0.1194      2.00000
      5       1.8833      0.00000
      6       4.0418      0.00000
      7       4.3749      0.00000
      8       4.8203      0.00000

 k-point    34 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.7722      2.00000
      2      -4.3250      2.00000
      3      -0.9911      2.00000
      4       0.0675      2.00000
      5       1.7976      0.00000
      6       3.9602      0.00000
      7       4.0164      0.00000
      8       4.5068      0.00000

 k-point    35 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.8015      2.00000
      2      -4.2550      2.00000
      3      -0.4342      2.00000
      4      -0.4342      2.00000
      5       1.9029      0.00000
      6       2.2137      0.00000
      7       5.1165      0.00000
      8       5.1165      0.00000

 k-point    36 :       0.4167    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5361      2.00000
      2      -4.6509      2.00000
      3      -0.6403      2.00000
      4      -0.5159      2.00000
      5       1.9653      0.00000
      6       2.2810      0.00000
      7       5.2807      0.00000
      8       5.3712      0.00000

 k-point    37 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.2443      2.00000
      2      -5.0283      2.00000
      3      -0.9348      2.00000
      4      -0.5205      2.00000
      5       1.9846      0.00000
      6       2.7621      0.00000
      7       5.2177      0.00000
      8       5.3949      0.00000

 k-point    38 :      -0.4167    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0678      2.00000
      2      -5.2320      2.00000
      3      -1.1708      2.00000
      4      -0.4481      2.00000
      5       1.9827      0.00000
      6       3.4633      0.00000
      7       5.0915      0.00000
      8       5.2040      0.00000

 k-point    39 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.2132      2.00000
      2      -5.0623      2.00000
      3      -1.2576      2.00000
      4      -0.3074      2.00000
      5       1.9797      0.00000
      6       4.0679      0.00000
      7       4.8404      0.00000
      8       4.8496      0.00000

 k-point    40 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2807      2.00000
      2      -4.9905      2.00000
      3      -0.6139      2.00000
      4      -0.6139      2.00000
      5       1.8462      0.00000
      6       2.0889      0.00000
      7       5.7492      0.00000
      8       5.7492      0.00000

 k-point    41 :       0.5000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.9800      2.00000
      2      -5.3420      2.00000
      3      -0.7731      2.00000
      4      -0.6352      2.00000
      5       1.9328      0.00000
      6       2.1853      0.00000
      7       5.7853      0.00000
      8       5.8502      0.00000

 k-point    42 :      -0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.8089      2.00000
      2      -5.5180      2.00000
      3      -1.0170      2.00000
      4      -0.5777      2.00000
      5       1.9588      0.00000
      6       2.7570      0.00000
      7       5.5290      0.00000
      8       5.6464      0.00000

 k-point    43 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6717      2.00000
      2      -5.6717      2.00000
      3      -0.6749      2.00000
      4      -0.6749      2.00000
      5       1.9233      0.00000
      6       1.9233      0.00000
      7       6.0250      0.00000
      8       6.0250      0.00000

 k-point    44 :       0.2500    0.1667    0.0833
  band No.  band energies     occupation 
      1      -7.4693      2.00000
      2      -2.9104      2.00000
      3       0.0257      2.00000
      4       0.3514      2.00000
      5       1.4794      0.00000
      6       2.6761      0.00000
      7       3.5649      0.00000
      8       3.8201      0.00000

 k-point    45 :       0.3333    0.1667    0.0833
  band No.  band energies     occupation 
      1      -7.2521      2.00000
      2      -3.4588      2.00000
      3      -0.2956      2.00000
      4       0.2166      2.00000
      5       1.5702      0.00000
      6       2.9251      0.00000
      7       3.8529      0.00000
      8       4.2163      0.00000

 k-point    46 :       0.4167    0.1667    0.0833
  band No.  band energies     occupation 
      1      -6.9796      2.00000
      2      -4.0181      2.00000
      3      -0.5305      2.00000
      4       0.0682      2.00000
      5       1.5390      0.00000
      6       3.2809      0.00000
      7       4.0342      0.00000
      8       4.6574      0.00000

 k-point    47 :       0.5000    0.1667    0.0833
  band No.  band energies     occupation 
      1      -6.7137      2.00000
      2      -4.4741      2.00000
      3      -0.6715      2.00000
      4      -0.0378      2.00000
      5       1.4860      0.00000
      6       3.5275      0.00000
      7       4.0823      0.00000
      8       5.1997      0.00000

 k-point    48 :      -0.4167    0.1667    0.0833
  band No.  band energies     occupation 
      1      -6.5893      2.00000
      2      -4.6647      2.00000
      3      -0.7183      2.00000
      4      -0.0755      2.00000
      5       1.4638      0.00000
      6       3.6050      0.00000
      7       4.0871      0.00000
      8       5.5261      0.00000

 k-point    49 :       0.3333    0.2500    0.0833
  band No.  band energies     occupation 
      1      -7.1688      2.00000
      2      -3.6077      2.00000
      3      -0.3324      2.00000
      4      -0.0628      2.00000
      5       2.0072      0.00000
      6       2.4030      0.00000
      7       4.3186      0.00000
      8       4.3344      0.00000

 k-point    50 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -6.9098      2.00000
      2      -4.0952      2.00000
      3      -0.6307      2.00000
      4      -0.1886      2.00000
      5       2.0447      0.00000
      6       2.7485      0.00000
      7       4.4529      0.00000
      8       4.6302      0.00000

 k-point    51 :       0.5000    0.2500    0.0833
  band No.  band energies     occupation 
      1      -6.6271      2.00000
      2      -4.5473      2.00000
      3      -0.8653      2.00000
      4      -0.2750      2.00000
      5       1.9930      0.00000
      6       3.2346      0.00000
      7       4.5054      0.00000
      8       4.8512      0.00000

 k-point    52 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -6.4324      2.00000
      2      -4.8224      2.00000
      3      -1.0080      2.00000
      4      -0.2829      2.00000
      5       1.9518      0.00000
      6       3.5663      0.00000
      7       4.5274      0.00000
      8       5.0751      0.00000

 k-point    53 :      -0.3333    0.2500    0.0833
  band No.  band energies     occupation 
      1      -6.4868      2.00000
      2      -4.7480      2.00000
      3      -1.0366      2.00000
      4      -0.2092      2.00000
      5       1.9368      0.00000
      6       3.6471      0.00000
      7       4.4497      0.00000
      8       5.0354      0.00000

 k-point    54 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -6.7355      2.00000
      2      -4.3849      2.00000
      3      -0.9335      2.00000
      4      -0.0707      2.00000
      5       1.9216      0.00000
      6       3.4613      0.00000
      7       4.3515      0.00000
      8       4.6489      0.00000

 k-point    55 :      -0.1667    0.2500    0.0833
  band No.  band energies     occupation 
      1      -7.0164      2.00000
      2      -3.9173      2.00000
      3      -0.6858      2.00000
      4       0.0949      2.00000
      5       1.8259      0.00000
      6       3.1221      0.00000
      7       4.1739      0.00000
      8       4.3744      0.00000

 k-point    56 :       0.4167    0.3333    0.0833
  band No.  band energies     occupation 
      1      -6.7598      2.00000
      2      -4.3225      2.00000
      3      -0.6003      2.00000
      4      -0.4101      2.00000
      5       2.2103      0.00000
      6       2.2833      0.00000
      7       4.7899      0.00000
      8       5.0767      0.00000

 k-point    57 :       0.5000    0.3333    0.0833
  band No.  band energies     occupation 
      1      -6.4730      2.00000
      2      -4.7356      2.00000
      3      -0.8631      2.00000
      4      -0.5015      2.00000
      5       2.2110      0.00000
      6       2.7428      0.00000
      7       4.7493      0.00000
      8       5.2624      0.00000

 k-point    58 :      -0.4167    0.3333    0.0833
  band No.  band energies     occupation 
      1      -6.2235      2.00000
      2      -5.0519      2.00000
      3      -1.0922      2.00000
      4      -0.5013      2.00000
      5       2.1845      0.00000
      6       3.3772      0.00000
      7       4.7225      0.00000
      8       5.1664      0.00000

 k-point    59 :      -0.3333    0.3333    0.0833
  band No.  band energies     occupation 
      1      -6.2130      2.00000
      2      -5.0632      2.00000
      3      -1.2072      2.00000
      4      -0.4126      2.00000
      5       2.1737      0.00000
      6       3.8411      0.00000
      7       4.7873      0.00000
      8       4.8289      0.00000

 k-point    60 :      -0.2500    0.3333    0.0833
  band No.  band energies     occupation 
      1      -6.4510      2.00000
      2      -4.7678      2.00000
      3      -1.1617      2.00000
      4      -0.2558      2.00000
      5       2.1242      0.00000
      6       3.7913      0.00000
      7       4.5481      0.00000
      8       4.7537      0.00000

 k-point    61 :       0.5000    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.2543      2.00000
      2      -5.0169      2.00000
      3      -0.7483      2.00000
      4      -0.6503      2.00000
      5       2.1343      0.00000
      6       2.2734      0.00000
      7       5.3205      0.00000
      8       5.6662      0.00000

 k-point    62 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -5.9662      2.00000
      2      -5.3452      2.00000
      3      -0.9785      2.00000
      4      -0.6716      2.00000
      5       2.1997      0.00000
      6       2.7611      0.00000
      7       5.2105      0.00000
      8       5.5407      0.00000

 k-point    63 :      -0.3333    0.4167    0.0833
  band No.  band energies     occupation 
      1      -5.9444      2.00000
      2      -5.3632      2.00000
      3      -1.1727      2.00000
      4      -0.5788      2.00000
      5       2.2123      0.00000
      6       3.4624      0.00000
      7       5.0305      0.00000
      8       5.0922      0.00000

 k-point    64 :      -0.4167    0.5000    0.0833
  band No.  band energies     occupation 
      1      -5.6675      2.00000
      2      -5.6675      2.00000
      3      -0.7655      2.00000
      4      -0.7655      2.00000
      5       2.1735      0.00000
      6       2.1735      0.00000
      7       5.7566      0.00000
      8       5.7566      0.00000

 k-point    65 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1      -6.6391      2.00000
      2      -4.5073      2.00000
      3      -0.9132      2.00000
      4      -0.3369      2.00000
      5       2.3257      0.00000
      6       2.9348      0.00000
      7       4.4421      0.00000
      8       4.9556      0.00000

 k-point    66 :      -0.4167    0.3333    0.1667
  band No.  band energies     occupation 
      1      -6.3581      2.00000
      2      -4.8846      2.00000
      3      -1.0864      2.00000
      4      -0.4728      2.00000
      5       2.4094      0.00000
      6       3.3491      0.00000
      7       4.4892      0.00000
      8       5.0532      0.00000

 k-point    67 :      -0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1      -6.2127      2.00000
      2      -5.0642      2.00000
      3      -1.1439      2.00000
      4      -0.5255      2.00000
      5       2.4170      0.00000
      6       3.5572      0.00000
      7       4.7658      0.00000
      8       4.8089      0.00000

 k-point    68 :      -0.4167    0.4167    0.1667
  band No.  band energies     occupation 
      1      -6.1803      2.00000
      2      -5.0947      2.00000
      3      -0.9957      2.00000
      4      -0.6945      2.00000
      5       2.6517      0.00000
      6       2.8226      0.00000
      7       4.6452      0.00000
      8       5.3669      0.00000

 k-point    69 :      -0.3333    0.4167    0.1667
  band No.  band energies     occupation 
      1      -5.9518      2.00000
      2      -5.3489      2.00000
      3      -1.1090      2.00000
      4      -0.7616      2.00000
      5       2.7068      0.00000
      6       3.3673      0.00000
      7       4.6093      0.00000
      8       4.9650      0.00000

 k-point    70 :      -0.2500    0.4167    0.1667
  band No.  band energies     occupation 
      1      -6.0718      2.00000
      2      -5.2157      2.00000
      3      -1.1640      2.00000
      4      -0.6641      2.00000
      5       2.6578      0.00000
      6       3.5672      0.00000
      7       4.5201      0.00000
      8       4.8861      0.00000

 k-point    71 :      -0.3333    0.5000    0.1667
  band No.  band energies     occupation 
      1      -5.6588      2.00000
      2      -5.6588      2.00000
      3      -0.9216      2.00000
      4      -0.9216      2.00000
      5       2.7639      0.00000
      6       2.7639      0.00000
      7       5.0918      0.00000
      8       5.0918      0.00000

 k-point    72 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.6544      2.00000
      2      -5.6544      2.00000
      3      -0.9907      2.00000
      4      -0.9907      2.00000
      5       3.1984      0.00000
      6       3.1984      0.00000
      7       4.6120      0.00000
      8       4.6120      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
 19.040   0.004   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.004   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   4.252  -0.000  -0.000  -0.001   0.000   0.000
  0.000  -0.000  -0.000   4.252  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   4.252   0.000   0.000  -0.001
 -0.000   0.000  -0.001   0.000   0.000   0.004  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.000   0.004  -0.000
 -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  1.792  -0.035   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.035   0.166   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.692   0.000   0.000  -0.189   0.000   0.000
  0.000   0.000  -0.000   0.692  -0.000   0.000  -0.189   0.000
  0.000   0.000   0.000  -0.000   0.692   0.000   0.000  -0.189
  0.000   0.000  -0.189   0.000   0.000   0.067  -0.000   0.000
 -0.000   0.000   0.000  -0.189   0.000   0.000   0.067   0.000
  0.000   0.000   0.000   0.000  -0.189   0.000  -0.000   0.067


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.06: real time    0.06
    STRESS:  cpu time    0.51: real time    0.52
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.70337     1.70337     1.70337
  Ewald     -60.72455   -60.72455   -60.72455     0.00000     0.00000     0.00000
  Hartree     8.18284     8.18284     8.18284     0.00000     0.00000     0.00000
  E(xc)     -22.62094   -22.62094   -22.62094    -0.00000    -0.00000    -0.00000
  Local     -41.60502   -41.60502   -41.60502     0.00001     0.00001     0.00001
  n-local    76.37307    77.82477    72.02911     1.43099    -0.59495     0.05010
  augment   -12.76562   -12.76562   -12.76562    -0.00001    -0.00001    -0.00001
  Kinetic    48.67539    49.93503    40.81133     3.38669    -1.34673     0.87438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.94703    -5.94703    -5.94703     0.00000    -0.00000    -0.00000
  in kB    -120.53311  -120.53311  -120.53311     0.00000    -0.00000    -0.00000
  external pressure =     -120.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       79.05
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  3.406366588  3.406366588    -0.146783967  0.146783967  0.146783967
     3.406366588  0.000000000  3.406366588     0.146783967 -0.146783967  0.146783967
     3.406366588  3.406366588  0.000000000     0.146783967  0.146783967 -0.146783967

  length of vectors
     4.817329827  4.817329827  4.817329827     0.254237288  0.254237288  0.254237288


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.971E-07 0.971E-07 0.101E-06   -.366E-14 -.321E-14 -.194E-14   0.421E-16 0.247E-16 0.416E-16   -.257E-14 -.564E-14 -.229E-14
   -.968E-07 -.968E-07 -.101E-06   0.376E-14 0.322E-14 0.229E-14   -.416E-16 -.312E-16 -.451E-16   -.121E-14 -.204E-15 0.241E-14
 -----------------------------------------------------------------------------------------------
   0.318E-09 0.317E-09 -.371E-09   0.990E-16 0.722E-17 0.347E-15   0.434E-18 -.651E-17 -.347E-17   -.378E-14 -.584E-14 0.120E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      1.70318      1.70318      1.70318         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.06583575 eV

  energy  without entropy=       -8.06509399  energy(sigma->0) =       -8.06546487
 


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


    POTLOK:  cpu time    0.03: real time    0.03


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


 writing wavefunctions
     LOOP+:  cpu time   13.91: real time   14.40
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    54438. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      12472. kBytes
   fftplans  :       1986. kBytes
   grid      :       3744. kBytes
   one-center:          6. kBytes
   wavefun   :       6230. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       14.444
                            User time (sec):       14.016
                          System time (sec):        0.428
                         Elapsed time (sec):       15.063
  
                   Maximum memory used (kb):       66516.
                   Average memory used (kb):           0.
  
                          Minor page faults:        11433
                          Major page faults:            7
                 Voluntary context switches:          605
