 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 11 2017 21:30:58) complex          
  
 executed on             LinuxIFC date 2021.12.04  17:39:34
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


 INCAR:
 POTCAR:    PAW_PBE Si 05Jan2001                  

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 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   =    0.000                                                            
   RMAX   =    1.950    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   RDEPT  =    1.837    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1785.8828   2.0000                                         
     2  0  0.50      -139.4969   2.0000                                         
     2  1  1.50       -95.5546   6.0000                                         
     3  0  0.50       -10.8127   2.0000                                         
     3  1  0.50        -4.0811   2.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -10.8127223     23  1.900                                             
     0     -7.6451159     23  1.900                                             
     1     -4.0811372     23  1.900                                             
     1      2.4879257     23  1.900                                             
     2     -4.0817478      7  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0052 (will be added to EATOM!!)
 
 
 POSCAR: # Compound: Si2. Old comment: Si2       
  positions in direct lattice
  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 2.34   2 2.34   2 2.34   2 2.34
   2  0.250  0.250  0.250-   1 2.34   1 2.34   1 2.34   1 2.34
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4000000000
  
  Lattice vectors:
  
 A1 = (   2.7000000000,   0.0000000000,   2.7000000000)
 A2 = (   2.7000000000,   2.7000000000,   0.0000000000)
 A3 = (   0.0000000000,   2.7000000000,   2.7000000000)


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 .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: # No comment                            

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    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     1.000000     0.000000     0.000000     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     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.707107     0.000000     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     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   16    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   18    -1.000000    90.000000     0.000000     1.000000     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     0.000000     1.000000     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     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107    -0.707107     0.000000     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    -1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.707107     0.000000     0.707107     0.250000     0.250000     0.250000
   30     1.000000    90.000000     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   31    -1.000000   180.000000     1.000000     0.000000     0.000000     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     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000     0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.707107     0.707107     0.000000     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     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   40     1.000000    90.000000     0.000000     0.000000    -1.000000     0.250000     0.250000     0.250000
   41     1.000000   180.000000     0.000000     0.707107     0.707107     0.250000     0.250000     0.250000
   42     1.000000    90.000000     0.000000     1.000000     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     0.000000     1.000000     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     0.707107     0.000000    -0.707107     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.000000    -0.707107     0.707107     0.250000     0.250000     0.250000
   48     1.000000   180.000000     0.707107    -0.707107     0.000000     0.250000     0.250000     0.250000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     47 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.100000  0.000000  0.000000      8.000000
  0.200000  0.000000  0.000000      8.000000
  0.300000  0.000000  0.000000      8.000000
  0.400000  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.100000  0.100000  0.000000      6.000000
  0.200000  0.100000  0.000000     24.000000
  0.300000  0.100000  0.000000     24.000000
  0.400000  0.100000  0.000000     24.000000
  0.500000  0.100000  0.000000     24.000000
 -0.400000  0.100000  0.000000     24.000000
 -0.300000  0.100000  0.000000     24.000000
 -0.200000  0.100000  0.000000     24.000000
 -0.100000  0.100000  0.000000     12.000000
  0.200000  0.200000  0.000000      6.000000
  0.300000  0.200000  0.000000     24.000000
  0.400000  0.200000  0.000000     24.000000
  0.500000  0.200000  0.000000     24.000000
 -0.400000  0.200000  0.000000     24.000000
 -0.300000  0.200000  0.000000     24.000000
 -0.200000  0.200000  0.000000     12.000000
  0.300000  0.300000  0.000000      6.000000
  0.400000  0.300000  0.000000     24.000000
  0.500000  0.300000  0.000000     24.000000
 -0.400000  0.300000  0.000000     24.000000
 -0.300000  0.300000  0.000000     12.000000
  0.400000  0.400000  0.000000      6.000000
  0.500000  0.400000  0.000000     24.000000
 -0.400000  0.400000  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.300000  0.200000  0.100000     24.000000
  0.400000  0.200000  0.100000     48.000000
  0.500000  0.200000  0.100000     48.000000
 -0.400000  0.200000  0.100000     24.000000
  0.400000  0.300000  0.100000     24.000000
  0.500000  0.300000  0.100000     48.000000
 -0.400000  0.300000  0.100000     48.000000
 -0.300000  0.300000  0.100000     48.000000
 -0.200000  0.300000  0.100000     24.000000
  0.500000  0.400000  0.100000     24.000000
 -0.400000  0.400000  0.100000     48.000000
 -0.300000  0.400000  0.100000     24.000000
 -0.400000  0.500000  0.100000     12.000000
 -0.400000  0.400000  0.200000     24.000000
 -0.300000  0.400000  0.200000     24.000000
 -0.300000  0.500000  0.200000     12.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.018519 -0.018519  0.018519      8.000000
  0.037037 -0.037037  0.037037      8.000000
  0.055556 -0.055556  0.055556      8.000000
  0.074074 -0.074074  0.074074      8.000000
  0.092593 -0.092593  0.092593      4.000000
  0.037037  0.000000  0.000000      6.000000
  0.055556 -0.018519  0.018519     24.000000
  0.074074 -0.037037  0.037037     24.000000
  0.092593 -0.055556  0.055556     24.000000
  0.111111 -0.074074  0.074074     24.000000
 -0.055556  0.092593 -0.092593     24.000000
 -0.037037  0.074074 -0.074074     24.000000
 -0.018519  0.055556 -0.055556     24.000000
  0.000000  0.037037 -0.037037     12.000000
  0.074074  0.000000  0.000000      6.000000
  0.092593 -0.018519  0.018519     24.000000
  0.111111 -0.037037  0.037037     24.000000
  0.129630 -0.055556  0.055556     24.000000
 -0.037037  0.111111 -0.111111     24.000000
 -0.018519  0.092593 -0.092593     24.000000
  0.000000  0.074074 -0.074074     12.000000
  0.111111  0.000000  0.000000      6.000000
  0.129630 -0.018519  0.018519     24.000000
  0.148148 -0.037037  0.037037     24.000000
 -0.018519  0.129630 -0.129630     24.000000
  0.000000  0.111111 -0.111111     12.000000
  0.148148  0.000000  0.000000      6.000000
  0.166667 -0.018519  0.018519     24.000000
  0.000000  0.148148 -0.148148     12.000000
  0.185185  0.000000  0.000000      3.000000
  0.074074  0.000000  0.037037     24.000000
  0.092593 -0.018519  0.055556     48.000000
  0.111111 -0.037037  0.074074     48.000000
 -0.055556  0.129630 -0.092593     24.000000
  0.111111 -0.000000  0.037037     24.000000
  0.129630 -0.018519  0.055556     48.000000
 -0.037037  0.148148 -0.111111     48.000000
 -0.018519  0.129630 -0.092593     48.000000
  0.000000  0.111111 -0.074074     24.000000
  0.148148  0.000000  0.037037     24.000000
 -0.018519  0.166667 -0.129630     48.000000
  0.000000  0.148148 -0.111111     24.000000
  0.000000  0.185185 -0.148148     12.000000
 -0.037037  0.185185 -0.111111     24.000000
 -0.018519  0.166667 -0.092593     24.000000
 -0.000000  0.185185 -0.111111     12.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     47   k-points in BZ     NKDIM =     47   number of bands    NBANDS=     16
   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 =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3678
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   6.97,  6.97,  6.97 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.93, 13.93, 13.93 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  # Compound: Si2. Old comment: Si2       

 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  =  250.0 eV  18.37 Ry    4.29 a.u.   4.92  4.92  4.92*2*pi/ulx,y,z
   ENINI  =  250.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   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-02   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=  -0.333E-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 =     0;   SIGMA  =   0.10  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 =  0.16E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.68       132.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.962493  1.818849 12.604348  0.926393
  Thomas-Fermi vector in A             =   2.091957
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of 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), +10 PAW based schemes


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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           12
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      250.00
  volume of cell :       39.37
      direct lattice vectors                 reciprocal lattice vectors
     2.700000000  0.000000000  2.700000000     0.185185185 -0.185185185  0.185185185
     2.700000000  2.700000000  0.000000000     0.185185185  0.185185185 -0.185185185
     0.000000000  2.700000000  2.700000000    -0.185185185  0.185185185  0.185185185

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150


 
 k-points in units of 2pi/SCALE and weight: # No comment                            
   0.00000000  0.00000000  0.00000000       0.001
   0.01851852 -0.01851852  0.01851852       0.008
   0.03703704 -0.03703704  0.03703704       0.008
   0.05555556 -0.05555556  0.05555556       0.008
   0.07407407 -0.07407407  0.07407407       0.008
   0.09259259 -0.09259259  0.09259259       0.004
   0.03703704  0.00000000  0.00000000       0.006
   0.05555556 -0.01851852  0.01851852       0.024
   0.07407407 -0.03703704  0.03703704       0.024
   0.09259259 -0.05555556  0.05555556       0.024
   0.11111111 -0.07407407  0.07407407       0.024
  -0.05555556  0.09259259 -0.09259259       0.024
  -0.03703704  0.07407407 -0.07407407       0.024
  -0.01851852  0.05555556 -0.05555556       0.024
   0.00000000  0.03703704 -0.03703704       0.012
   0.07407407  0.00000000  0.00000000       0.006
   0.09259259 -0.01851852  0.01851852       0.024
   0.11111111 -0.03703704  0.03703704       0.024
   0.12962963 -0.05555556  0.05555556       0.024
  -0.03703704  0.11111111 -0.11111111       0.024
  -0.01851852  0.09259259 -0.09259259       0.024
   0.00000000  0.07407407 -0.07407407       0.012
   0.11111111  0.00000000  0.00000000       0.006
   0.12962963 -0.01851852  0.01851852       0.024
   0.14814815 -0.03703704  0.03703704       0.024
  -0.01851852  0.12962963 -0.12962963       0.024
   0.00000000  0.11111111 -0.11111111       0.012
   0.14814815  0.00000000  0.00000000       0.006
   0.16666667 -0.01851852  0.01851852       0.024
   0.00000000  0.14814815 -0.14814815       0.012
   0.18518519  0.00000000  0.00000000       0.003
   0.07407407  0.00000000  0.03703704       0.024
   0.09259259 -0.01851852  0.05555556       0.048
   0.11111111 -0.03703704  0.07407407       0.048
  -0.05555556  0.12962963 -0.09259259       0.024
   0.11111111 -0.00000000  0.03703704       0.024
   0.12962963 -0.01851852  0.05555556       0.048
  -0.03703704  0.14814815 -0.11111111       0.048
  -0.01851852  0.12962963 -0.09259259       0.048
   0.00000000  0.11111111 -0.07407407       0.024
   0.14814815  0.00000000  0.03703704       0.024
  -0.01851852  0.16666667 -0.12962963       0.048
   0.00000000  0.14814815 -0.11111111       0.024
   0.00000000  0.18518519 -0.14814815       0.012
  -0.03703704  0.18518519 -0.11111111       0.024
  -0.01851852  0.16666667 -0.09259259       0.024
  -0.00000000  0.18518519 -0.11111111       0.012
 
 k-points in reciprocal lattice and weights: # No comment                            
   0.00000000  0.00000000  0.00000000       0.001
   0.10000000  0.00000000  0.00000000       0.008
   0.20000000  0.00000000  0.00000000       0.008
   0.30000000  0.00000000  0.00000000       0.008
   0.40000000  0.00000000  0.00000000       0.008
   0.50000000  0.00000000  0.00000000       0.004
   0.10000000  0.10000000  0.00000000       0.006
   0.20000000  0.10000000  0.00000000       0.024
   0.30000000  0.10000000  0.00000000       0.024
   0.40000000  0.10000000  0.00000000       0.024
   0.50000000  0.10000000  0.00000000       0.024
  -0.40000000  0.10000000  0.00000000       0.024
  -0.30000000  0.10000000  0.00000000       0.024
  -0.20000000  0.10000000  0.00000000       0.024
  -0.10000000  0.10000000  0.00000000       0.012
   0.20000000  0.20000000  0.00000000       0.006
   0.30000000  0.20000000  0.00000000       0.024
   0.40000000  0.20000000  0.00000000       0.024
   0.50000000  0.20000000  0.00000000       0.024
  -0.40000000  0.20000000  0.00000000       0.024
  -0.30000000  0.20000000  0.00000000       0.024
  -0.20000000  0.20000000  0.00000000       0.012
   0.30000000  0.30000000  0.00000000       0.006
   0.40000000  0.30000000  0.00000000       0.024
   0.50000000  0.30000000  0.00000000       0.024
  -0.40000000  0.30000000  0.00000000       0.024
  -0.30000000  0.30000000  0.00000000       0.012
   0.40000000  0.40000000  0.00000000       0.006
   0.50000000  0.40000000  0.00000000       0.024
  -0.40000000  0.40000000  0.00000000       0.012
   0.50000000  0.50000000  0.00000000       0.003
   0.30000000  0.20000000  0.10000000       0.024
   0.40000000  0.20000000  0.10000000       0.048
   0.50000000  0.20000000  0.10000000       0.048
  -0.40000000  0.20000000  0.10000000       0.024
   0.40000000  0.30000000  0.10000000       0.024
   0.50000000  0.30000000  0.10000000       0.048
  -0.40000000  0.30000000  0.10000000       0.048
  -0.30000000  0.30000000  0.10000000       0.048
  -0.20000000  0.30000000  0.10000000       0.024
   0.50000000  0.40000000  0.10000000       0.024
  -0.40000000  0.40000000  0.10000000       0.048
  -0.30000000  0.40000000  0.10000000       0.024
  -0.40000000  0.50000000  0.10000000       0.012
  -0.40000000  0.40000000  0.20000000       0.024
  -0.30000000  0.40000000  0.20000000       0.024
  -0.30000000  0.50000000  0.20000000       0.012
 
 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
   1.35000000  1.35000000  1.35000000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point  2 :   0.1000 0.0000 0.0000  plane waves:     335
 k-point  3 :   0.2000 0.0000 0.0000  plane waves:     356
 k-point  4 :   0.3000 0.0000 0.0000  plane waves:     353
 k-point  5 :   0.4000 0.0000 0.0000  plane waves:     353
 k-point  6 :   0.5000 0.0000 0.0000  plane waves:     344
 k-point  7 :   0.1000 0.1000 0.0000  plane waves:     339
 k-point  8 :   0.2000 0.1000 0.0000  plane waves:     344
 k-point  9 :   0.3000 0.1000 0.0000  plane waves:     348
 k-point 10 :   0.4000 0.1000 0.0000  plane waves:     353
 k-point 11 :   0.5000 0.1000 0.0000  plane waves:     353
 k-point 12 :  -0.4000 0.1000 0.0000  plane waves:     353
 k-point 13 :  -0.3000 0.1000 0.0000  plane waves:     350
 k-point 14 :  -0.2000 0.1000 0.0000  plane waves:     347
 k-point 15 :  -0.1000 0.1000 0.0000  plane waves:     345
 k-point 16 :   0.2000 0.2000 0.0000  plane waves:     347
 k-point 17 :   0.3000 0.2000 0.0000  plane waves:     349
 k-point 18 :   0.4000 0.2000 0.0000  plane waves:     355
 k-point 19 :   0.5000 0.2000 0.0000  plane waves:     358
 k-point 20 :  -0.4000 0.2000 0.0000  plane waves:     356
 k-point 21 :  -0.3000 0.2000 0.0000  plane waves:     351
 k-point 22 :  -0.2000 0.2000 0.0000  plane waves:     357
 k-point 23 :   0.3000 0.3000 0.0000  plane waves:     347
 k-point 24 :   0.4000 0.3000 0.0000  plane waves:     344
 k-point 25 :   0.5000 0.3000 0.0000  plane waves:     350
 k-point 26 :  -0.4000 0.3000 0.0000  plane waves:     359
 k-point 27 :  -0.3000 0.3000 0.0000  plane waves:     357
 k-point 28 :   0.4000 0.4000 0.0000  plane waves:     359
 k-point 29 :   0.5000 0.4000 0.0000  plane waves:     354
 k-point 30 :  -0.4000 0.4000 0.0000  plane waves:     359
 k-point 31 :   0.5000 0.5000 0.0000  plane waves:     342
 k-point 32 :   0.3000 0.2000 0.1000  plane waves:     351
 k-point 33 :   0.4000 0.2000 0.1000  plane waves:     351
 k-point 34 :   0.5000 0.2000 0.1000  plane waves:     355
 k-point 35 :  -0.4000 0.2000 0.1000  plane waves:     360
 k-point 36 :   0.4000 0.3000 0.1000  plane waves:     352
 k-point 37 :   0.5000 0.3000 0.1000  plane waves:     351
 k-point 38 :  -0.4000 0.3000 0.1000  plane waves:     360
 k-point 39 :  -0.3000 0.3000 0.1000  plane waves:     360
 k-point 40 :  -0.2000 0.3000 0.1000  plane waves:     350
 k-point 41 :   0.5000 0.4000 0.1000  plane waves:     350
 k-point 42 :  -0.4000 0.4000 0.1000  plane waves:     354
 k-point 43 :  -0.3000 0.4000 0.1000  plane waves:     364
 k-point 44 :  -0.4000 0.5000 0.1000  plane waves:     358
 k-point 45 :  -0.4000 0.4000 0.2000  plane waves:     353
 k-point 46 :  -0.3000 0.4000 0.2000  plane waves:     364
 k-point 47 :  -0.3000 0.5000 0.2000  plane waves:     360

 maximum and minimum number of plane-waves per node :       364      335

 maximum number of plane-waves:       364
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    4   IZMAX=    4
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -5


 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 MPI-rank0    31775. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1118. kBytes
   fftplans  :         93. kBytes
   grid      :        270. kBytes
   one-center:          6. kBytes
   wavefun   :        288. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 32   NGY  = 32   NGZ  = 32)
  gives a total of    729 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          253 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.521
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0016: real time    0.0016


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


    POTLOK:  cpu time    0.0040: real time    0.0103
    SETDIJ:  cpu time    0.0016: real time    0.0017
     EDDAV:  cpu time    0.1360: real time    0.1429
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1419: real time    0.1552

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.5893463E+01  (-0.2378540E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.53610966
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00148318
  eigenvalues    EBANDS =         8.49993670
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.89346253 eV

  energy without entropy =       -5.89197935  energy(sigma->0) =       -5.89272094


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




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


     EDDAV:  cpu time    0.2124: real time    0.2127
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2127: real time    0.2130

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.5081115E+01  (-0.5037315E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.53610966
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.41733885
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97457719 eV

  energy without entropy =      -10.97457719  energy(sigma->0) =      -10.97457719


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




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


     EDDAV:  cpu time    0.1453: real time    0.1454
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1455: real time    0.1456

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2525074E-01  (-0.2525074E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.53610966
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.39208812
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99982793 eV

  energy without entropy =      -10.99982793  energy(sigma->0) =      -10.99982793


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




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


     EDDAV:  cpu time    0.2972: real time    0.2973
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2975: real time    0.2976

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.4165000E-04  (-0.4165053E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.53610966
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.39204647
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99986958 eV

  energy without entropy =      -10.99986958  energy(sigma->0) =      -10.99986958


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




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


     EDDAV:  cpu time    0.1414: real time    0.1415
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0041: real time    0.0041
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1459: real time    0.1460

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8012648E-09  (-0.7844624E-09)
 number of electron       7.9999993 magnetization 
 augmentation part       -0.4704393 magnetization 

 Broyden mixing:
  rms(total) = 0.54558E+00    rms(broyden)= 0.54555E+00
  rms(prec ) = 0.99563E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -10.75307543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.53610966
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.39204646
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99986958 eV

  energy without entropy =      -10.99986958  energy(sigma->0) =      -10.99986958


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




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


    POTLOK:  cpu time    0.0020: real time    0.0021
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1798: real time    0.1798
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1873: real time    0.1874

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1315083E+00  (-0.8765273E-02)
 number of electron       7.9999993 magnetization 
 augmentation part       -0.4645375 magnetization 

 Broyden mixing:
  rms(total) = 0.33298E+00    rms(broyden)= 0.33298E+00
  rms(prec ) = 0.59018E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5581
  2.5581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -12.27304158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.29059102
  PAW double counting   =       423.52752125     -388.46078010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.91782479
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86836127 eV

  energy without entropy =      -10.86836127  energy(sigma->0) =      -10.86836127


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




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


    POTLOK:  cpu time    0.0018: real time    0.0019
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1980: real time    0.1980
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0037: real time    0.0037
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2053: real time    0.2054

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.5886464E-01  (-0.1616929E-01)
 number of electron       7.9999994 magnetization 
 augmentation part       -0.4573729 magnetization 

 Broyden mixing:
  rms(total) = 0.19740E-01    rms(broyden)= 0.19739E-01
  rms(prec ) = 0.42468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0562
  1.7140  2.3985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.73464805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88748741
  PAW double counting   =      1036.00467184    -1001.09477379
  entropy T*S    EENTRO =        -0.00000044
  eigenvalues    EBANDS =         7.19203583
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80949663 eV

  energy without entropy =      -10.80949618  energy(sigma->0) =      -10.80949641


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




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


    POTLOK:  cpu time    0.0018: real time    0.0019
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1595: real time    0.1595
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1668: real time    0.1669

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.9439997E-03  (-0.2936414E-03)
 number of electron       7.9999994 magnetization 
 augmentation part       -0.4579910 magnetization 

 Broyden mixing:
  rms(total) = 0.89789E-02    rms(broyden)= 0.89787E-02
  rms(prec ) = 0.14546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2316
  3.0996  1.7975  1.7975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.66670267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.88652293
  PAW double counting   =      1050.94042247    -1016.00413425
  entropy T*S    EENTRO =        -0.00000024
  eigenvalues    EBANDS =         7.09579160
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81044063 eV

  energy without entropy =      -10.81044039  energy(sigma->0) =      -10.81044051


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




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


    POTLOK:  cpu time    0.0018: real time    0.0019
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2350: real time    0.2350
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0037: real time    0.0037
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2423: real time    0.2424

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.1950652E-03  (-0.2067861E-04)
 number of electron       7.9999994 magnetization 
 augmentation part       -0.4581421 magnetization 

 Broyden mixing:
  rms(total) = 0.61595E-02    rms(broyden)= 0.61595E-02
  rms(prec ) = 0.68202E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0337
  2.8694  2.2117  2.2117  0.8420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.70853198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87669097
  PAW double counting   =      1065.49329300    -1030.55264816
  entropy T*S    EENTRO =        -0.00000021
  eigenvalues    EBANDS =         7.12323723
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81063569 eV

  energy without entropy =      -10.81063548  energy(sigma->0) =      -10.81063559


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




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


    POTLOK:  cpu time    0.0017: real time    0.0019
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1070: real time    0.1070
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1104: real time    0.1106

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1206973E-04  (-0.7597793E-06)
 number of electron       7.9999994 magnetization 
 augmentation part       -0.4581421 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.71213939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.87716604
  PAW double counting   =      1056.03719215    -1021.09701777
  entropy T*S    EENTRO =        -0.00000021
  eigenvalues    EBANDS =         7.12777811
  atomic energy  EATOM  =       206.12349923
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81064776 eV

  energy without entropy =      -10.81064755  energy(sigma->0) =      -10.81064766


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0592       2 -83.0592
 
 
 
 E-fermi :   6.2826     XC(G=0):  -9.4775     alpha+bet :-12.1854


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0763      2.00000
      2       6.0106      1.99988
      3       6.0107      1.99988
      4       6.0107      1.99988
      5       8.5853      0.00000
      6       8.5854      0.00000
      7       8.5854      0.00000
      8       9.5707      0.00000
      9      13.8040      0.00000
     10      13.8040      0.00000
     11      14.0258      0.00000
     12      17.3373      0.00000
     13      17.3373      0.00000
     14      17.3373      0.00000
     15      21.5121      0.00000
     16      29.5261      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9433      2.00000
      2       4.8619      2.00000
      3       5.8090      2.00000
      4       5.8090      2.00000
      5       8.6286      0.00000
      6       8.8840      0.00000
      7       8.8840      0.00000
      8      10.4612      0.00000
      9      13.4354      0.00000
     10      13.4354      0.00000
     11      14.5714      0.00000
     12      16.9073      0.00000
     13      18.1488      0.00000
     14      18.1488      0.00000
     15      22.3684      0.00000
     16      28.1013      0.00000

 k-point     3 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5511      2.00000
      2       2.9769      2.00000
      3       5.4199      2.00000
      4       5.4199      2.00000
      5       8.2899      0.00000
      6       9.3976      0.00000
      7       9.3976      0.00000
      8      12.2115      0.00000
      9      13.0981      0.00000
     10      13.0982      0.00000
     11      15.2197      0.00000
     12      17.0564      0.00000
     13      19.8930      0.00000
     14      19.8930      0.00000
     15      24.0839      0.00000
     16      25.3342      0.00000

 k-point     4 :       0.3000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9256      2.00000
      2       1.1666      2.00000
      3       5.0802      2.00000
      4       5.0802      2.00000
      5       7.9340      0.00000
      6       9.5606      0.00000
      7       9.5606      0.00000
      8      13.6586      0.00000
      9      13.6587      0.00000
     10      13.7541      0.00000
     11      15.0127      0.00000
     12      19.0904      0.00000
     13      21.2444      0.00000
     14      21.2445      0.00000
     15      23.4882      0.00000
     16      23.4887      0.00000

 k-point     5 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1644      2.00000
      2      -0.3342      2.00000
      3       4.8652      2.00000
      4       4.8652      2.00000
      5       7.6955      0.00000
      6       9.4347      0.00000
      7       9.4347      0.00000
      8      13.8770      0.00000
      9      15.0842      0.00000
     10      15.0843      0.00000
     11      16.2713      0.00000
     12      19.3847      0.00000
     13      19.3848      0.00000
     14      20.2466      0.00000
     15      23.2470      0.00000
     16      25.3841      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7008      2.00000
      2      -1.0468      2.00000
      3       4.7934      2.00000
      4       4.7934      2.00000
      5       7.6124      0.00000
      6       9.3561      0.00000
      7       9.3561      0.00000
      8      13.7570      0.00000
      9      16.7071      0.00000
     10      16.7072      0.00000
     11      17.4852      0.00000
     12      17.4852      0.00000
     13      17.5204      0.00000
     14      19.2706      0.00000
     15      25.7224      0.00000
     16      26.2180      0.00000

 k-point     7 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.8988      2.00000
      2       5.0860      2.00000
      3       5.4218      2.00000
      4       5.4218      2.00000
      5       8.2000      0.00000
      6       9.3936      0.00000
      7       9.3936      0.00000
      8      10.3737      0.00000
      9      12.7965      0.00000
     10      14.0006      0.00000
     11      14.7592      0.00000
     12      17.6496      0.00000
     13      17.6496      0.00000
     14      18.0584      0.00000
     15      22.7475      0.00000
     16      27.6403      0.00000

 k-point     8 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.5918      2.00000
      2       3.5489      2.00000
      3       4.9781      2.00000
      4       5.1615      2.00000
      5       8.2637      0.00000
      6       9.4857      0.00000
      7      10.0577      0.00000
      8      11.0679      0.00000
      9      12.8946      0.00000
     10      13.9835      0.00000
     11      15.6724      0.00000
     12      17.2585      0.00000
     13      18.6751      0.00000
     14      19.7049      0.00000
     15      24.2899      0.00000
     16      25.2072      0.00000

 k-point     9 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0396      2.00000
      2       1.7621      2.00000
      3       4.6545      2.00000
      4       4.7220      2.00000
      5       8.4186      0.00000
      6       9.4494      0.00000
      7      10.3364      0.00000
      8      11.3692      0.00000
      9      14.3778      0.00000
     10      14.4290      0.00000
     11      15.6387      0.00000
     12      18.4993      0.00000
     13      20.2544      0.00000
     14      21.6094      0.00000
     15      22.7681      0.00000
     16      23.5310      0.00000

 k-point    10 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.3029      2.00000
      2       0.1628      2.00000
      3       4.3045      2.00000
      4       4.5058      2.00000
      5       8.2891      0.00000
      6       9.3844      0.00000
      7      10.1433      0.00000
      8      12.4553      0.00000
      9      15.0077      0.00000
     10      15.6441      0.00000
     11      16.4353      0.00000
     12      19.1192      0.00000
     13      19.6430      0.00000
     14      21.4867      0.00000
     15      23.4217      0.00000
     16      23.7039      0.00000

 k-point    11 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -3.6470      2.00000
      2      -0.8950      2.00000
      3       4.0089      2.00000
      4       4.5405      2.00000
      5       8.2092      0.00000
      6       9.3427      0.00000
      7       9.8670      0.00000
      8      13.8754      0.00000
      9      14.9834      0.00000
     10      16.6326      0.00000
     11      17.6113      0.00000
     12      17.7062      0.00000
     13      18.6283      0.00000
     14      20.6382      0.00000
     15      24.8419      0.00000
     16      26.3217      0.00000

 k-point    12 :      -0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -3.8187      2.00000
      2      -0.6405      2.00000
      3       3.8763      2.00000
      4       4.7443      2.00000
      5       8.2797      0.00000
      6       9.4707      0.00000
      7       9.7086      0.00000
      8      14.1271      0.00000
      9      14.6933      0.00000
     10      15.4108      0.00000
     11      17.2887      0.00000
     12      18.4058      0.00000
     13      19.7870      0.00000
     14      20.5363      0.00000
     15      23.7024      0.00000
     16      25.4149      0.00000

 k-point    13 :      -0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5630      2.00000
      2       0.6653      2.00000
      3       3.9348      2.00000
      4       5.0853      2.00000
      5       8.4908      0.00000
      6       9.6428      0.00000
      7       9.7277      0.00000
      8      13.1147      0.00000
      9      13.1233      0.00000
     10      15.4259      0.00000
     11      16.5090      0.00000
     12      18.9521      0.00000
     13      20.3845      0.00000
     14      21.9795      0.00000
     15      22.4476      0.00000
     16      23.6841      0.00000

 k-point    14 :      -0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.2503      2.00000
      2       2.3412      2.00000
      3       4.2102      2.00000
      4       5.4989      2.00000
      5       8.8015      0.00000
      6       9.4039      0.00000
      7       9.7530      0.00000
      8      12.0678      0.00000
      9      12.3876      0.00000
     10      14.7736      0.00000
     11      15.8554      0.00000
     12      17.7437      0.00000
     13      19.5912      0.00000
     14      21.6333      0.00000
     15      22.7022      0.00000
     16      24.8221      0.00000

 k-point    15 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.7236      2.00000
      2       3.9757      2.00000
      3       4.8248      2.00000
      4       5.8321      2.00000
      5       8.9497      0.00000
      6       9.0575      0.00000
      7       9.1505      0.00000
      8      11.3461      0.00000
      9      12.6534      0.00000
     10      13.7239      0.00000
     11      15.3309      0.00000
     12      17.1878      0.00000
     13      18.0278      0.00000
     14      19.6983      0.00000
     15      23.5416      0.00000
     16      25.3722      0.00000

 k-point    16 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.3705      2.00000
      2       3.3946      2.00000
      3       4.4924      2.00000
      4       4.4924      2.00000
      5       7.4643      0.00000
      6       9.9367      0.00000
      7      10.9592      0.00000
      8      10.9593      0.00000
      9      13.2610      0.00000
     10      14.5856      0.00000
     11      16.5047      0.00000
     12      18.5464      0.00000
     13      18.5464      0.00000
     14      19.1816      0.00000
     15      24.8875      0.00000
     16      24.8875      0.00000

 k-point    17 :       0.3000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.8976      2.00000
      2       2.1260      2.00000
      3       3.9813      2.00000
      4       4.1389      2.00000
      5       7.5640      0.00000
      6       9.4815      0.00000
      7      11.2348      0.00000
      8      11.5564      0.00000
      9      14.7796      0.00000
     10      15.0611      0.00000
     11      17.2072      0.00000
     12      18.6972      0.00000
     13      19.5551      0.00000
     14      20.9669      0.00000
     15      22.6599      0.00000
     16      23.2810      0.00000

 k-point    18 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.2109      2.00000
      2       0.6615      2.00000
      3       3.3453      2.00000
      4       3.9771      2.00000
      5       7.7812      0.00000
      6      10.1203      0.00000
      7      11.0226      0.00000
      8      11.4966      0.00000
      9      16.2315      0.00000
     10      16.5792      0.00000
     11      16.9244      0.00000
     12      18.9811      0.00000
     13      19.6581      0.00000
     14      21.3517      0.00000
     15      22.5830      0.00000
     16      24.1736      0.00000

 k-point    19 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.4646      2.00000
      2      -0.5476      2.00000
      3       2.8283      2.00000
      4       4.0228      2.00000
      5       7.8496      0.00000
      6      10.7741      0.00000
      7      11.1526      0.00000
      8      11.7175      0.00000
      9      15.8926      0.00000
     10      16.6216      0.00000
     11      18.1364      0.00000
     12      18.2266      0.00000
     13      19.0173      0.00000
     14      23.0602      0.00000
     15      24.1928      0.00000
     16      24.7586      0.00000

 k-point    20 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.3071      2.00000
      2      -0.7614      2.00000
      3       2.5233      2.00000
      4       4.2659      2.00000
      5       8.0748      0.00000
      6      10.6774      0.00000
      7      10.8436      0.00000
      8      13.6621      0.00000
      9      14.5016      0.00000
     10      14.5278      0.00000
     11      17.7125      0.00000
     12      20.2644      0.00000
     13      20.8706      0.00000
     14      21.4048      0.00000
     15      23.4232      0.00000
     16      25.9405      0.00000

 k-point    21 :      -0.3000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.9757      2.00000
      2       0.2477      2.00000
      3       2.4972      2.00000
      4       4.6711      2.00000
      5       8.4885      0.00000
      6      10.5730      0.00000
      7      10.6795      0.00000
      8      12.8219      0.00000
      9      12.8741      0.00000
     10      15.6826      0.00000
     11      18.0397      0.00000
     12      19.2507      0.00000
     13      20.4960      0.00000
     14      22.5186      0.00000
     15      22.7304      0.00000
     16      23.8604      0.00000

 k-point    22 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.7065      2.00000
      2       1.5082      2.00000
      3       2.9516      2.00000
      4       5.1500      2.00000
      5       8.9455      0.00000
      6      10.0332      0.00000
      7      10.3682      0.00000
      8      11.8322      0.00000
      9      12.1453      0.00000
     10      16.8399      0.00000
     11      16.9852      0.00000
     12      18.0144      0.00000
     13      19.9639      0.00000
     14      21.0805      0.00000
     15      23.2234      0.00000
     16      24.6713      0.00000

 k-point    23 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.5038      2.00000
      2       1.5832      2.00000
      3       3.7397      2.00000
      4       3.7397      2.00000
      5       6.8540      0.00000
      6       8.4175      0.00000
      7      12.7475      0.00000
      8      12.7475      0.00000
      9      15.3400      0.00000
     10      15.5567      0.00000
     11      18.6076      0.00000
     12      19.6610      0.00000
     13      19.6610      0.00000
     14      20.6549      0.00000
     15      22.7477      0.00000
     16      22.7477      0.00000

 k-point    24 :       0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.8808      2.00000
      2       0.5626      2.00000
      3       3.1004      2.00000
      4       3.5317      2.00000
      5       7.0446      0.00000
      6       8.2479      0.00000
      7      13.0696      0.00000
      8      13.1641      0.00000
      9      16.5983      0.00000
     10      16.9941      0.00000
     11      18.3255      0.00000
     12      19.0045      0.00000
     13      20.5864      0.00000
     14      20.8622      0.00000
     15      22.1306      0.00000
     16      23.5220      0.00000

 k-point    25 :       0.5000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.1168      2.00000
      2      -0.4613      2.00000
      3       2.2550      2.00000
      4       3.5387      2.00000
      5       7.2231      0.00000
      6       9.4056      0.00000
      7      12.8942      0.00000
      8      12.8971      0.00000
      9      16.6509      0.00000
     10      16.7631      0.00000
     11      18.4543      0.00000
     12      19.1259      0.00000
     13      20.0713      0.00000
     14      22.5405      0.00000
     15      22.9731      0.00000
     16      24.9696      0.00000

 k-point    26 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6865      2.00000
      2      -0.9495      2.00000
      3       1.6903      2.00000
      4       3.7581      2.00000
      5       7.4613      0.00000
      6      11.2283      0.00000
      7      12.4893      0.00000
      8      12.7369      0.00000
      9      14.6075      0.00000
     10      14.6698      0.00000
     11      19.8481      0.00000
     12      20.6450      0.00000
     13      21.0556      0.00000
     14      22.9493      0.00000
     15      23.3817      0.00000
     16      24.3399      0.00000

 k-point    27 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2360      2.00000
      2      -0.3494      2.00000
      3       1.6626      2.00000
      4       4.1618      2.00000
      5       7.9187      0.00000
      6      11.8164      0.00000
      7      12.1185      0.00000
      8      12.9746      0.00000
      9      13.1509      0.00000
     10      13.6730      0.00000
     11      19.7819      0.00000
     12      20.3568      0.00000
     13      21.7872      0.00000
     14      22.5856      0.00000
     15      22.9490      0.00000
     16      23.7470      0.00000

 k-point    28 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.3227      2.00000
      2      -0.2047      2.00000
      3       3.2670      2.00000
      4       3.2670      2.00000
      5       6.5663      0.00006
      6       7.2971      0.00000
      7      14.6337      0.00000
      8      14.6337      0.00000
      9      16.9212      0.00000
     10      17.4712      0.00000
     11      18.7796      0.00000
     12      18.7796      0.00000
     13      20.0015      0.00000
     14      20.8028      0.00000
     15      22.6873      0.00000
     16      23.4763      0.00000

 k-point    29 :       0.5000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.5817      2.00000
      2      -1.0573      2.00000
      3       2.6666      2.00000
      4       3.2182      2.00000
      5       6.8022      0.00000
      6       7.5710      0.00000
      7      14.8754      0.00000
      8      14.9972      0.00000
      9      16.9963      0.00000
     10      17.0190      0.00000
     11      18.4637      0.00000
     12      19.1005      0.00000
     13      20.5519      0.00000
     14      20.7488      0.00000
     15      22.7531      0.00000
     16      25.0239      0.00000

 k-point    30 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.0931      2.00000
      2      -1.4866      2.00000
      3       1.8646      2.00000
      4       3.3882      2.00000
      5       7.0185      0.00000
      6       9.1749      0.00000
      7      14.2062      0.00000
      8      14.7933      0.00000
      9      14.8830      0.00000
     10      15.1583      0.00000
     11      20.5807      0.00000
     12      20.5817      0.00000
     13      20.9639      0.00000
     14      22.0677      0.00000
     15      22.5054      0.00000
     16      23.0529      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.8686      2.00000
      2      -1.8686      2.00000
      3       3.1078      2.00000
      4       3.1078      2.00000
      5       6.6943      0.00000
      6       6.6943      0.00000
      7      16.2793      0.00000
      8      16.2793      0.00000
      9      17.1417      0.00000
     10      17.1417      0.00000
     11      18.6915      0.00000
     12      18.6915      0.00000
     13      19.2863      0.00000
     14      19.2863      0.00000
     15      25.1160      0.00000
     16      25.1160      0.00000

 k-point    32 :       0.3000    0.2000    0.1000
  band No.  band energies     occupation 
      1      -5.2026      2.00000
      2       2.6240      2.00000
      3       3.8880      2.00000
      4       5.0248      2.00000
      5       8.3666      0.00000
      6       9.8187      0.00000
      7      10.6280      0.00000
      8      10.7261      0.00000
      9      13.3480      0.00000
     10      14.9632      0.00000
     11      16.6289      0.00000
     12      17.7412      0.00000
     13      19.1501      0.00000
     14      21.2212      0.00000
     15      22.6715      0.00000
     16      24.9793      0.00000

 k-point    33 :       0.4000    0.2000    0.1000
  band No.  band energies     occupation 
      1      -4.5811      2.00000
      2       1.1919      2.00000
      3       3.2953      2.00000
      4       4.6407      2.00000
      5       8.7302      0.00000
      6       9.6750      0.00000
      7      10.7613      0.00000
      8      11.1840      0.00000
      9      13.9836      0.00000
     10      16.5335      0.00000
     11      16.8708      0.00000
     12      18.6055      0.00000
     13      20.1060      0.00000
     14      21.4878      0.00000
     15      22.2657      0.00000
     16      24.4423      0.00000

 k-point    34 :       0.5000    0.2000    0.1000
  band No.  band energies     occupation 
      1      -3.8200      2.00000
      2      -0.1971      2.00000
      3       3.0662      2.00000
      4       4.2822      2.00000
      5       8.7972      0.00000
      6       9.3140      0.00000
      7      11.1226      0.00000
      8      12.1213      0.00000
      9      15.3001      0.00000
     10      15.6796      0.00000
     11      17.5723      0.00000
     12      18.8812      0.00000
     13      19.9377      0.00000
     14      21.9910      0.00000
     15      23.3388      0.00000
     16      24.4264      0.00000

 k-point    35 :      -0.4000    0.2000    0.1000
  band No.  band energies     occupation 
      1      -3.3496      2.00000
      2      -0.8904      2.00000
      3       3.0076      2.00000
      4       4.1407      2.00000
      5       8.8417      0.00000
      6       9.1054      0.00000
      7      11.0782      0.00000
      8      13.8798      0.00000
      9      13.9575      0.00000
     10      16.2198      0.00000
     11      17.7306      0.00000
     12      18.1960      0.00000
     13      20.8478      0.00000
     14      21.1332      0.00000
     15      25.0445      0.00000
     16      25.0821      0.00000

 k-point    36 :       0.4000    0.3000    0.1000
  band No.  band energies     occupation 
      1      -4.3514      2.00000
      2       1.2181      2.00000
      3       3.1489      2.00000
      4       3.8857      2.00000
      5       7.7854      0.00000
      6       9.0756      0.00000
      7      11.2819      0.00000
      8      12.6328      0.00000
      9      15.0508      0.00000
     10      16.9509      0.00000
     11      17.7186      0.00000
     12      18.9494      0.00000
     13      20.1295      0.00000
     14      21.4136      0.00000
     15      21.5272      0.00000
     16      24.0140      0.00000

 k-point    37 :       0.5000    0.3000    0.1000
  band No.  band energies     occupation 
      1      -3.6183      2.00000
      2       0.0978      2.00000
      3       2.5222      2.00000
      4       3.5486      2.00000
      5       8.1710      0.00000
      6       9.7835      0.00000
      7      10.8994      0.00000
      8      13.0356      0.00000
      9      16.1439      0.00000
     10      16.1632      0.00000
     11      18.6425      0.00000
     12      19.1605      0.00000
     13      20.1302      0.00000
     14      21.2259      0.00000
     15      23.3724      0.00000
     16      24.1098      0.00000

 k-point    38 :      -0.4000    0.3000    0.1000
  band No.  band energies     occupation 
      1      -2.9537      2.00000
      2      -0.7852      2.00000
      3       2.1088      2.00000
      4       3.4917      2.00000
      5       8.3550      0.00000
      6      10.4137      0.00000
      7      11.5770      0.00000
      8      12.9679      0.00000
      9      14.0456      0.00000
     10      17.0066      0.00000
     11      18.1560      0.00000
     12      19.2109      0.00000
     13      21.3341      0.00000
     14      23.2854      0.00000
     15      23.6832      0.00000
     16      24.7246      0.00000

 k-point    39 :      -0.3000    0.3000    0.1000
  band No.  band energies     occupation 
      1      -3.1595      2.00000
      2      -0.5198      2.00000
      3       1.9529      2.00000
      4       3.7371      2.00000
      5       8.7056      0.00000
      6      10.1566      0.00000
      7      12.0213      0.00000
      8      12.8120      0.00000
      9      13.7206      0.00000
     10      15.2933      0.00000
     11      18.9038      0.00000
     12      20.3163      0.00000
     13      21.6712      0.00000
     14      21.8311      0.00000
     15      23.4229      0.00000
     16      24.1769      0.00000

 k-point    40 :      -0.2000    0.3000    0.1000
  band No.  band energies     occupation 
      1      -3.9097      2.00000
      2       0.4477      2.00000
      3       2.2550      2.00000
      4       4.1873      2.00000
      5       9.2198      0.00000
      6       9.6984      0.00000
      7      10.7682      0.00000
      8      12.3465      0.00000
      9      14.0485      0.00000
     10      15.8691      0.00000
     11      18.9614      0.00000
     12      19.3876      0.00000
     13      19.7718      0.00000
     14      22.0125      0.00000
     15      22.8487      0.00000
     16      24.6131      0.00000

 k-point    41 :       0.5000    0.4000    0.1000
  band No.  band energies     occupation 
      1      -3.2016      2.00000
      2      -0.2902      2.00000
      3       2.7309      2.00000
      4       3.0616      2.00000
      5       7.4870      0.00000
      6       8.0760      0.00000
      7      12.8527      0.00000
      8      14.6284      0.00000
      9      16.5863      0.00000
     10      16.9380      0.00000
     11      18.7909      0.00000
     12      19.2896      0.00000
     13      20.3708      0.00000
     14      21.3875      0.00000
     15      22.5724      0.00000
     16      23.1870      0.00000

 k-point    42 :      -0.4000    0.4000    0.1000
  band No.  band energies     occupation 
      1      -2.4490      2.00000
      2      -1.0766      2.00000
      3       2.0121      2.00000
      4       2.9696      2.00000
      5       7.8398      0.00000
      6       9.3061      0.00000
      7      12.4393      0.00000
      8      14.2527      0.00000
      9      15.0461      0.00000
     10      17.1815      0.00000
     11      18.5598      0.00000
     12      20.6401      0.00000
     13      21.4769      0.00000
     14      21.6464      0.00000
     15      23.3731      0.00000
     16      24.3237      0.00000

 k-point    43 :      -0.3000    0.4000    0.1000
  band No.  band energies     occupation 
      1      -2.4517      2.00000
      2      -1.0527      2.00000
      3       1.5866      2.00000
      4       3.2444      2.00000
      5       8.1736      0.00000
      6      11.1496      0.00000
      7      12.0428      0.00000
      8      12.3613      0.00000
      9      14.5285      0.00000
     10      15.6247      0.00000
     11      20.0970      0.00000
     12      21.1072      0.00000
     13      21.1672      0.00000
     14      22.3806      0.00000
     15      23.3677      0.00000
     16      24.7255      0.00000

 k-point    44 :      -0.4000    0.5000    0.1000
  band No.  band energies     occupation 
      1      -1.8132      2.00000
      2      -1.8132      2.00000
      3       2.6861      2.00000
      4       2.6861      2.00000
      5       7.5616      0.00000
      6       7.5616      0.00000
      7      14.6119      0.00000
      8      14.6120      0.00000
      9      16.7434      0.00000
     10      16.7434      0.00000
     11      19.0183      0.00000
     12      19.0183      0.00000
     13      21.1486      0.00000
     14      21.1487      0.00000
     15      23.8788      0.00000
     16      23.8788      0.00000

 k-point    45 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -2.8730      2.00000
      2      -0.5931      2.00000
      3       1.9537      2.00000
      4       2.9574      2.00000
      5       9.4255      0.00000
      6       9.7861      0.00000
      7      10.5055      0.00000
      8      13.8898      0.00000
      9      14.5847      0.00000
     10      16.3518      0.00000
     11      19.5104      0.00000
     12      20.6131      0.00000
     13      20.6787      0.00000
     14      21.8811      0.00000
     15      22.7581      0.00000
     16      24.9551      0.00000

 k-point    46 :      -0.3000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -2.3513      2.00000
      2      -1.1111      2.00000
      3       1.7918      2.00000
      4       2.7005      2.00000
      5       9.6870      0.00000
      6      10.0383      0.00000
      7      11.4562      0.00000
      8      11.9243      0.00000
      9      15.0359      0.00000
     10      17.3470      0.00000
     11      18.4109      0.00000
     12      20.5854      0.00000
     13      21.4054      0.00000
     14      23.4225      0.00000
     15      23.7698      0.00000
     16      24.5698      0.00000

 k-point    47 :      -0.3000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -1.7149      2.00000
      2      -1.7149      2.00000
      3       2.1589      2.00000
      4       2.1589      2.00000
      5       9.4561      0.00000
      6       9.4561      0.00000
      7      12.0057      0.00000
      8      12.0058      0.00000
      9      16.7332      0.00000
     10      16.7332      0.00000
     11      19.1989      0.00000
     12      19.1990      0.00000
     13      22.7194      0.00000
     14      22.7194      0.00000
     15      24.1649      0.00000
     16      24.1650      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
 18.396  25.666  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.666  35.812  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.177  -0.000  -0.000   7.784  -0.000  -0.000
 -0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.784  -0.000
 -0.000  -0.000  -0.000  -0.000   4.177  -0.000  -0.000   7.784
 -0.000  -0.000   7.784  -0.000  -0.000  14.515  -0.000  -0.000
 -0.000  -0.000  -0.000   7.784  -0.000  -0.000  14.515  -0.000
 -0.000  -0.000  -0.000  -0.000   7.784  -0.000  -0.000  14.515
 total augmentation occupancy for first ion, spin component:           1
  6.212  -2.433   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -2.433   1.061  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   3.435   0.000   0.000  -0.842   0.000   0.000
  0.000   0.000   0.000   3.435  -0.000   0.000  -0.842   0.000
  0.000   0.000   0.000  -0.000   3.435  -0.000   0.000  -0.842
 -0.000   0.000  -0.842  -0.000  -0.000   0.214   0.000   0.000
  0.000   0.000   0.000  -0.842   0.000   0.000   0.214   0.000
 -0.000   0.000   0.000   0.000  -0.842   0.000   0.000   0.214


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


    CHARGE:  cpu time    0.0038: real time    0.0038
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0035: real time    0.0035
    STRESS:  cpu time    0.0458: real time    0.0458
    FORCOR:  cpu time    0.0016: real time    0.0016
    FORHAR:  cpu time    0.0003: real time    0.0003
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.42053     3.42053     3.42053
  Ewald     -76.61114   -76.61114   -76.61114     0.00000     0.00000     0.00000
  Hartree     4.90432     4.90432     4.90432    -0.00000    -0.00000    -0.00000
  E(xc)     -25.48594   -25.48594   -25.48594     0.00001     0.00001     0.00001
  Local     -29.11015   -29.11015   -29.11015     0.00005     0.00005     0.00005
  n-local    74.92056    79.33837    80.67290     0.59211     2.28705    -1.32342
  augment   -11.62723   -11.62723   -11.62723    -0.00004    -0.00004    -0.00004
  Kinetic    55.58925    59.19399    56.36840     1.02816     3.55174    -0.63551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.85154     0.85154     0.85154     0.00000    -0.00000     0.00000
  in kB      34.65738    34.65738    34.65738     0.00000    -0.00000     0.00000
  external pressure =       34.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :       39.37
      direct lattice vectors                 reciprocal lattice vectors
     2.700000000  0.000000000  2.700000000     0.185185185 -0.185185185  0.185185185
     2.700000000  2.700000000  0.000000000     0.185185185  0.185185185 -0.185185185
     0.000000000  2.700000000  2.700000000    -0.185185185  0.185185185  0.185185185

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.201E-05 0.210E-05 0.210E-05   -.384E-14 -.230E-14 -.408E-14   0.104E-16 0.104E-15 0.208E-16   -.557E-07 -.557E-07 -.557E-07
   -.201E-05 -.210E-05 -.210E-05   0.423E-14 0.259E-14 0.428E-14   0.694E-17 -.104E-15 -.278E-16   0.557E-07 0.557E-07 0.557E-07
 -----------------------------------------------------------------------------------------------
   0.212E-13 0.182E-13 0.145E-13   0.390E-15 0.293E-15 0.198E-15   0.173E-16 0.000E+00 -.694E-17   0.172E-14 0.513E-16 -.169E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      1.35000      1.35000      1.35000         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  =       -10.81064776 eV

  energy  without entropy=      -10.81064755  energy(sigma->0) =      -10.81064766
 


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


    POTLOK:  cpu time    0.0031: real time    0.0031


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


 writing wavefunctions
     LOOP+:  cpu time    1.9705: real time    2.0730
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    31775. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1118. kBytes
   fftplans  :         93. kBytes
   grid      :        270. kBytes
   one-center:          6. kBytes
   wavefun   :        288. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.288
                            User time (sec):        2.225
                          System time (sec):        0.064
                         Elapsed time (sec):        2.590
  
                   Maximum memory used (kb):       40792.
                   Average memory used (kb):           0.
  
                          Minor page faults:         5054
                          Major page faults:            8
                 Voluntary context switches:         1011
