 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr  9 2020 10:35:27) complex           
 executed on             LinuxGNU date 2021.04.07  18:58:27
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    2 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   =    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=    0.0061 (will be added to EATOM!!)


 POSCAR: # Compound: Si. Old comment: Si         
  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  0.100  0.000  0.000-

  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.9000000000
  
  Lattice vectors:
  
 A1 = (   1.9500000000,   1.9500000000,   0.0000000000)
 A2 = (   0.0000000000,   1.9500000000,   1.9500000000)
 A3 = (   1.9500000000,   0.0000000000,   1.9500000000)


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  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.
 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  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof  4 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   180.000000     0.707107     0.707107    -0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    4    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
    5    -1.000000     0.000000     1.000000     0.000000     0.000000     0.200000     0.000000     0.000000
    6     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.100000     0.900000     0.000000
    7    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.100000     0.100000     0.000000
    8     1.000000   120.000000     0.577350     0.577350     0.577350     0.100000     0.000000     0.900000
    9    -1.000000   120.000000     0.577350     0.577350     0.577350     0.100000     0.000000     0.100000
   10     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.100000
   11    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.200000    -0.000000     0.900000
   12    -1.000000   180.000000     0.707107     0.707107    -0.000000     0.200000     0.000000     0.000000
   13     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.100000     0.000000
   14    -1.000000    90.000000     1.000000     0.000000     0.000000     0.200000     0.900000    -0.000000
   15     1.000000   180.000000    -0.000000    -1.000000    -0.000000     0.100000     0.900000     0.100000
   16    -1.000000   180.000000    -0.000000    -1.000000    -0.000000     0.100000     0.100000     0.900000
   17     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.100000
   18    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.200000    -0.000000     0.900000
   19     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.100000     0.000000     0.100000
   20    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.100000     0.000000     0.900000
   21     1.000000    90.000000    -0.000000     1.000000    -0.000000     0.100000     0.900000     0.000000
   22    -1.000000    90.000000    -0.000000     1.000000    -0.000000     0.100000     0.100000     0.000000
   23     1.000000    90.000000    -0.000000    -0.000000    -1.000000     0.100000     0.900000     0.100000
   24    -1.000000    90.000000    -0.000000    -0.000000    -1.000000     0.100000     0.100000     0.900000
   25     1.000000   180.000000    -0.000000     0.707107     0.707107     0.200000     0.900000    -0.000000
   26    -1.000000   180.000000    -0.000000     0.707107     0.707107     0.000000     0.100000     0.000000
   27     1.000000   120.000000    -0.577350     0.577350     0.577350     0.200000    -0.000000     0.900000
   28    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.100000
   29     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.200000     0.900000    -0.000000
   30    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.100000     0.000000
   31     1.000000   180.000000     0.000000     0.000000    -1.000000     0.200000     0.000000     0.000000
   32     1.000000    90.000000    -1.000000     0.000000     0.000000     0.100000     0.000000     0.900000
   33    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.100000     0.000000     0.100000
   34     1.000000   180.000000     0.707107     0.000000     0.707107     0.200000    -0.000000     0.900000
   35    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.100000
   36     1.000000    90.000000     0.000000     0.000000     1.000000     0.100000     0.100000     0.900000
   37    -1.000000    90.000000     0.000000     0.000000     1.000000     0.100000     0.900000     0.100000
   38     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.100000     0.000000
   39    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.200000     0.900000    -0.000000
   40     1.000000   180.000000     1.000000     0.000000     0.000000     0.100000     0.100000     0.900000
   41    -1.000000   180.000000     1.000000     0.000000     0.000000     0.100000     0.900000     0.100000
   42     1.000000   120.000000     0.577350    -0.577350     0.577350     0.100000     0.100000     0.000000
   43    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.100000     0.900000     0.000000
   44     1.000000   180.000000     0.707107    -0.707107     0.000000     0.200000     0.000000     0.000000
   45     1.000000   180.000000     0.707107     0.000000    -0.707107     0.100000     0.100000     0.000000
   46    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.100000     0.900000     0.000000
   47     1.000000   180.000000    -0.000000    -0.707107     0.707107     0.100000     0.000000     0.100000
   48    -1.000000   180.000000    -0.000000    -0.707107     0.707107     0.100000     0.000000     0.900000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     29 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      8.000000
  0.250000  0.000000  0.000000      8.000000
  0.375000  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.125000  0.125000  0.000000      6.000000
  0.250000  0.125000  0.000000     24.000000
  0.375000  0.125000  0.000000     24.000000
  0.500000  0.125000  0.000000     24.000000
 -0.375000  0.125000  0.000000     24.000000
 -0.250000  0.125000  0.000000     24.000000
 -0.125000  0.125000  0.000000     12.000000
  0.250000  0.250000  0.000000      6.000000
  0.375000  0.250000  0.000000     24.000000
  0.500000  0.250000  0.000000     24.000000
 -0.375000  0.250000  0.000000     24.000000
 -0.250000  0.250000  0.000000     12.000000
  0.375000  0.375000  0.000000      6.000000
  0.500000  0.375000  0.000000     24.000000
 -0.375000  0.375000  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.375000  0.250000  0.125000     24.000000
  0.500000  0.250000  0.125000     48.000000
 -0.375000  0.250000  0.125000     24.000000
  0.500000  0.375000  0.125000     24.000000
 -0.375000  0.375000  0.125000     48.000000
 -0.250000  0.375000  0.125000     24.000000
 -0.375000  0.500000  0.125000     12.000000
 -0.250000  0.500000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.032051  0.032051 -0.032051      8.000000
  0.064103  0.064103 -0.064103      8.000000
  0.096154  0.096154 -0.096154      8.000000
  0.128205  0.128205 -0.128205      4.000000
  0.000000  0.064103  0.000000      6.000000
  0.032051  0.096154 -0.032051     24.000000
  0.064103  0.128205 -0.064103     24.000000
  0.096154  0.160256 -0.096154     24.000000
 -0.128205 -0.064103  0.128205     24.000000
 -0.096154 -0.032051  0.096154     24.000000
 -0.064103  0.000000  0.064103     12.000000
  0.000000  0.128205  0.000000      6.000000
  0.032051  0.160256 -0.032051     24.000000
  0.064103  0.192308 -0.064103     24.000000
 -0.160256 -0.032051  0.160256     24.000000
 -0.128205  0.000000  0.128205     12.000000
  0.000000  0.192308  0.000000      6.000000
  0.032051  0.224359 -0.032051     24.000000
 -0.192308  0.000000  0.192308     12.000000
  0.000000  0.256410  0.000000      3.000000
  0.064103  0.128205  0.000000     24.000000
  0.096154  0.160256 -0.032051     48.000000
 -0.128205 -0.064103  0.192308     24.000000
  0.064103  0.192308  0.000000     24.000000
 -0.160256 -0.032051  0.224359     48.000000
 -0.128205  0.000000  0.192308     24.000000
 -0.192308  0.000000  0.256410     12.000000
 -0.128205  0.000000  0.256410      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     29   k-points in BZ     NKDIM =     29   number of bands    NBANDS=      6
   number of dos      NEDOS =    301   number of ions     NIONS =      1
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   1000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2454
   dimension x,y,z NGX =    10 NGY =   10 NGZ =   10
   dimension x,y,z NGXF=    20 NGYF=   20 NGZF=   20
   support grid    NGXF=    20 NGYF=   20 NGZF=   20
   ions per type =               1
   NGX,Y,Z   is equivalent  to a cutoff of   6.03,  6.03,  6.03 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  12.06, 12.06, 12.06 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  # Compound: Si. Old comment: 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  =  240.0 eV  17.64 Ry    4.20 a.u.   3.48  3.48  3.48*2*pi/ulx,y,z
   ENINI  =  240.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-08   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-07   stopping-criterion for IOM
   NSW    =     -1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0100    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=  -0.174E-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 =       4.0000    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 =  0.42E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.83       100.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.057751  1.998860 15.222711  1.118838
  Thomas-Fermi vector in A             =   2.193036

 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            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)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      240.00
  volume of cell :       14.83
      direct lattice vectors                 reciprocal lattice vectors
     1.950000000  1.950000000  0.000000000     0.256410256  0.256410256 -0.256410256
     0.000000000  1.950000000  1.950000000    -0.256410256  0.256410256  0.256410256
     1.950000000  0.000000000  1.950000000     0.256410256 -0.256410256  0.256410256

  length of vectors
     2.757716447  2.757716447  2.757716447     0.444115592  0.444115592  0.444115592



 k-points in units of 2pi/SCALE and weight: # No comment                            
   0.00000000  0.00000000  0.00000000       0.002
   0.03205128  0.03205128 -0.03205128       0.016
   0.06410256  0.06410256 -0.06410256       0.016
   0.09615385  0.09615385 -0.09615385       0.016
   0.12820513  0.12820513 -0.12820513       0.008
   0.00000000  0.06410256  0.00000000       0.012
   0.03205128  0.09615385 -0.03205128       0.047
   0.06410256  0.12820513 -0.06410256       0.047
   0.09615385  0.16025641 -0.09615385       0.047
  -0.12820513 -0.06410256  0.12820513       0.047
  -0.09615385 -0.03205128  0.09615385       0.047
  -0.06410256  0.00000000  0.06410256       0.023
   0.00000000  0.12820513  0.00000000       0.012
   0.03205128  0.16025641 -0.03205128       0.047
   0.06410256  0.19230769 -0.06410256       0.047
  -0.16025641 -0.03205128  0.16025641       0.047
  -0.12820513  0.00000000  0.12820513       0.023
   0.00000000  0.19230769  0.00000000       0.012
   0.03205128  0.22435897 -0.03205128       0.047
  -0.19230769  0.00000000  0.19230769       0.023
   0.00000000  0.25641026  0.00000000       0.006
   0.06410256  0.12820513  0.00000000       0.047
   0.09615385  0.16025641 -0.03205128       0.094
  -0.12820513 -0.06410256  0.19230769       0.047
   0.06410256  0.19230769  0.00000000       0.047
  -0.16025641 -0.03205128  0.22435897       0.094
  -0.12820513  0.00000000  0.19230769       0.047
  -0.19230769  0.00000000  0.25641026       0.023
  -0.12820513  0.00000000  0.25641026       0.012

 k-points in reciprocal lattice and weights: # No comment                            
   0.00000000  0.00000000  0.00000000       0.002
   0.12500000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.016
   0.37500000  0.00000000  0.00000000       0.016
   0.50000000  0.00000000  0.00000000       0.008
   0.12500000  0.12500000  0.00000000       0.012
   0.25000000  0.12500000  0.00000000       0.047
   0.37500000  0.12500000  0.00000000       0.047
   0.50000000  0.12500000  0.00000000       0.047
  -0.37500000  0.12500000  0.00000000       0.047
  -0.25000000  0.12500000  0.00000000       0.047
  -0.12500000  0.12500000  0.00000000       0.023
   0.25000000  0.25000000  0.00000000       0.012
   0.37500000  0.25000000  0.00000000       0.047
   0.50000000  0.25000000  0.00000000       0.047
  -0.37500000  0.25000000  0.00000000       0.047
  -0.25000000  0.25000000  0.00000000       0.023
   0.37500000  0.37500000  0.00000000       0.012
   0.50000000  0.37500000  0.00000000       0.047
  -0.37500000  0.37500000  0.00000000       0.023
   0.50000000  0.50000000  0.00000000       0.006
   0.37500000  0.25000000  0.12500000       0.047
   0.50000000  0.25000000  0.12500000       0.094
  -0.37500000  0.25000000  0.12500000       0.047
   0.50000000  0.37500000  0.12500000       0.047
  -0.37500000  0.37500000  0.12500000       0.094
  -0.25000000  0.37500000  0.12500000       0.047
  -0.37500000  0.50000000  0.12500000       0.023
  -0.25000000  0.50000000  0.25000000       0.012

 position of ions in fractional coordinates (direct lattice) 
   0.10000000  0.00000000  0.00000000

 position of ions in cartesian coordinates  (Angst):
   0.19500000  0.19500000  0.00000000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     137
 k-point  2 :   0.1250 0.0000 0.0000  plane waves:     128
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:     132
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:     123
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:     120
 k-point  6 :   0.1250 0.1250 0.0000  plane waves:     125
 k-point  7 :   0.2500 0.1250 0.0000  plane waves:     132
 k-point  8 :   0.3750 0.1250 0.0000  plane waves:     126
 k-point  9 :   0.5000 0.1250 0.0000  plane waves:     125
 k-point 10 :  -0.3750 0.1250 0.0000  plane waves:     126
 k-point 11 :  -0.2500 0.1250 0.0000  plane waves:     131
 k-point 12 :  -0.1250 0.1250 0.0000  plane waves:     133
 k-point 13 :   0.2500 0.2500 0.0000  plane waves:     133
 k-point 14 :   0.3750 0.2500 0.0000  plane waves:     128
 k-point 15 :   0.5000 0.2500 0.0000  plane waves:     124
 k-point 16 :  -0.3750 0.2500 0.0000  plane waves:     125
 k-point 17 :  -0.2500 0.2500 0.0000  plane waves:     125
 k-point 18 :   0.3750 0.3750 0.0000  plane waves:     129
 k-point 19 :   0.5000 0.3750 0.0000  plane waves:     121
 k-point 20 :  -0.3750 0.3750 0.0000  plane waves:     126
 k-point 21 :   0.5000 0.5000 0.0000  plane waves:     116
 k-point 22 :   0.3750 0.2500 0.1250  plane waves:     127
 k-point 23 :   0.5000 0.2500 0.1250  plane waves:     124
 k-point 24 :  -0.3750 0.2500 0.1250  plane waves:     122
 k-point 25 :   0.5000 0.3750 0.1250  plane waves:     124
 k-point 26 :  -0.3750 0.3750 0.1250  plane waves:     122
 k-point 27 :  -0.2500 0.3750 0.1250  plane waves:     121
 k-point 28 :  -0.3750 0.5000 0.1250  plane waves:     120
 k-point 29 :  -0.2500 0.5000 0.2500  plane waves:     116

 maximum and minimum number of plane-waves per node :       137      116

 maximum number of plane-waves:       137
 maximum index in each direction: 
   IXMAX=    3   IYMAX=    3   IZMAX=    3
   IXMIN=   -3   IYMIN=   -3   IZMIN=   -3


 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    30856. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        258. kBytes
   fftplans  :        146. kBytes
   grid      :        246. kBytes
   one-center:          3. kBytes
   wavefun   :        203. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  7   NGY =  7   NGZ =  7
  (NGX  = 20   NGY  = 20   NGZ  = 20)
  gives a total of    343 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       4.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1077 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.721
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0156: real time    0.0006


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


    POTLOK:  cpu time    0.0000: real time    0.0030
    SETDIJ:  cpu time    0.0000: real time    0.0013
     EDDAV:  cpu time    0.0156: real time    0.0162
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0207

 eigenvalue-minimisations  :   426
 total energy-change (2. order) :-0.3939591E+01  (-0.9852099E+02)
 number of electron       4.0000000 magnetization 
 augmentation part        4.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.87078640
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00279078
  eigenvalues    EBANDS =        18.09072645
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.93959089 eV

  energy without entropy =       -3.93680010  energy(sigma->0) =       -3.93819549


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




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


     EDDAV:  cpu time    0.0156: real time    0.0175
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0178

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.9063932E+00  (-0.8994597E+00)
 number of electron       4.0000000 magnetization 
 augmentation part        4.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.87078640
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00765153
  eigenvalues    EBANDS =        17.18919398
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.84598409 eV

  energy without entropy =       -4.83833257  energy(sigma->0) =       -4.84215833


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




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


     EDDAV:  cpu time    0.0000: real time    0.0132
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0000: real time    0.0134

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3614723E-02  (-0.3613864E-02)
 number of electron       4.0000000 magnetization 
 augmentation part        4.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.87078640
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00763100
  eigenvalues    EBANDS =        17.18555873
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.84959882 eV

  energy without entropy =       -4.84196782  energy(sigma->0) =       -4.84578332


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




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


     EDDAV:  cpu time    0.0312: real time    0.0160
       DOS:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.0312: real time    0.0166

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.3803865E-05  (-0.3803731E-05)
 number of electron       4.0000000 magnetization 
 augmentation part        4.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.87078640
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00763092
  eigenvalues    EBANDS =        17.18555485
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.84960262 eV

  energy without entropy =       -4.84197170  energy(sigma->0) =       -4.84578716


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




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


     EDDAV:  cpu time    0.0156: real time    0.0136
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0007
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0146

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1741583E-08  (-0.1633792E-08)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2404305 magnetization 

 Broyden mixing:
  rms(total) = 0.29450E+00    rms(broyden)= 0.29450E+00
  rms(prec ) = 0.42161E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.65300112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.87078640
  PAW double counting   =        88.12379961      -70.53051779
  entropy T*S    EENTRO =        -0.00763092
  eigenvalues    EBANDS =        17.18555485
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.84960262 eV

  energy without entropy =       -4.84197170  energy(sigma->0) =       -4.84578716


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




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


    POTLOK:  cpu time    0.0000: real time    0.0028
    SETDIJ:  cpu time    0.0000: real time    0.0017
     EDDAV:  cpu time    0.0156: real time    0.0131
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.0000: real time    0.0014
    MIXING:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0196

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1336322E-01  (-0.4278863E-03)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2427611 magnetization 

 Broyden mixing:
  rms(total) = 0.16254E+00    rms(broyden)= 0.16254E+00
  rms(prec ) = 0.24223E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2209
  2.2209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.56977572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.85206656
  PAW double counting   =       179.52851424     -161.93267134
  entropy T*S    EENTRO =        -0.00776306
  eigenvalues    EBANDS =        17.09454390
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.83623941 eV

  energy without entropy =       -4.82847635  energy(sigma->0) =       -4.83235788


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




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


    POTLOK:  cpu time    0.0000: real time    0.0027
    SETDIJ:  cpu time    0.0000: real time    0.0012
     EDDAV:  cpu time    0.0156: real time    0.0158
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0207

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.7558238E-02  (-0.8391824E-03)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2461005 magnetization 

 Broyden mixing:
  rms(total) = 0.13673E-01    rms(broyden)= 0.13673E-01
  rms(prec ) = 0.17966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4361
  2.4361  2.4361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48155022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.82188607
  PAW double counting   =       356.89601725     -339.30103984
  entropy T*S    EENTRO =        -0.00792588
  eigenvalues    EBANDS =        16.98472445
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82868117 eV

  energy without entropy =       -4.82075529  energy(sigma->0) =       -4.82471823


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




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


    POTLOK:  cpu time    0.0000: real time    0.0019
    SETDIJ:  cpu time    0.0000: real time    0.0011
     EDDAV:  cpu time    0.0312: real time    0.0169
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.0312: real time    0.0220

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.3813465E-04  (-0.2564664E-05)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462058 magnetization 

 Broyden mixing:
  rms(total) = 0.15045E-02    rms(broyden)= 0.15044E-02
  rms(prec ) = 0.22602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0035
  0.9718  2.6431  2.3957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48269009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81800606
  PAW double counting   =       342.92972575     -325.34162413
  entropy T*S    EENTRO =        -0.00792924
  eigenvalues    EBANDS =        16.98890160
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864303 eV

  energy without entropy =       -4.82071379  energy(sigma->0) =       -4.82467841


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




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


    POTLOK:  cpu time    0.0000: real time    0.0020
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0128
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0007
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0169

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.5682493E-06  (-0.3449594E-07)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462268 magnetization 

 Broyden mixing:
  rms(total) = 0.11974E-03    rms(broyden)= 0.11965E-03
  rms(prec ) = 0.20132E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0213
  1.0034  2.6676  2.3233  2.0908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48269159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81749194
  PAW double counting   =       341.25325843     -323.66586450
  entropy T*S    EENTRO =        -0.00793005
  eigenvalues    EBANDS =        16.98909691
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864360 eV

  energy without entropy =       -4.82071356  energy(sigma->0) =       -4.82467858


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0143
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0180

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.4601477E-06  (-0.1071327E-08)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462289 magnetization 

 Broyden mixing:
  rms(total) = 0.73182E-04    rms(broyden)= 0.73153E-04
  rms(prec ) = 0.87277E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9194
  2.6369  2.6369  2.3522  0.9856  0.9856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48262664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81759593
  PAW double counting   =       341.30599699     -323.71827919
  entropy T*S    EENTRO =        -0.00793015
  eigenvalues    EBANDS =        16.98881264
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864314 eV

  energy without entropy =       -4.82071299  energy(sigma->0) =       -4.82467807


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




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


    POTLOK:  cpu time    0.0000: real time    0.0020
    SETDIJ:  cpu time    0.0000: real time    0.0011
     EDDAV:  cpu time    0.0156: real time    0.0113
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0153

 eigenvalue-minimisations  :   342
 total energy-change (2. order) : 0.7327242E-07  (-0.5776062E-10)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462290 magnetization 

 Broyden mixing:
  rms(total) = 0.12959E-04    rms(broyden)= 0.12820E-04
  rms(prec ) = 0.13827E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0558
  2.7137  2.7137  2.5739  2.3442  0.9945  0.9945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48264049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81761404
  PAW double counting   =       341.17752041     -323.58975105
  entropy T*S    EENTRO =        -0.00793015
  eigenvalues    EBANDS =        16.98879312
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864307 eV

  energy without entropy =       -4.82071291  energy(sigma->0) =       -4.82467799


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




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


    POTLOK:  cpu time    0.0000: real time    0.0018
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0123
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0161

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.2211544E-07  (-0.4254033E-11)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462288 magnetization 

 Broyden mixing:
  rms(total) = 0.19830E-05    rms(broyden)= 0.61844E-06
  rms(prec ) = 0.10635E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8831
  2.7455  2.5972  2.5330  2.3170  1.0132  1.0132  0.9625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48264482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81761129
  PAW double counting   =       341.19770858     -323.60995290
  entropy T*S    EENTRO =        -0.00793014
  eigenvalues    EBANDS =        16.98880835
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864309 eV

  energy without entropy =       -4.82071295  energy(sigma->0) =       -4.82467802


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0088
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0000: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0125

 eigenvalue-minimisations  :   270
 total energy-change (2. order) : 0.1559272E-08  (-0.1466803E-12)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462288 magnetization 

 Broyden mixing:
  rms(total) = 0.18848E-05    rms(broyden)= 0.63477E-07
  rms(prec ) = 0.15449E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9093
  2.8391  2.5889  2.5030  2.3106  2.0691  0.9967  1.0150  0.9517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48264471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81761130
  PAW double counting   =       341.19692155     -323.60916546
  entropy T*S    EENTRO =        -0.00793015
  eigenvalues    EBANDS =        16.98880784
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864309 eV

  energy without entropy =       -4.82071294  energy(sigma->0) =       -4.82467802


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




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


    POTLOK:  cpu time    0.0000: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0096
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0009
    MIXING:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0138

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1460450E-08  (-0.3589807E-13)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462288 magnetization 

 Broyden mixing:
  rms(total) = 0.18840E-05    rms(broyden)= 0.29037E-07
  rms(prec ) = 0.63616E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8721
  2.7257  2.7257  2.3025  2.5795  2.4970  1.1175  0.9952  0.9890  0.9169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48264478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81761122
  PAW double counting   =       341.19695750     -323.60920152
  entropy T*S    EENTRO =        -0.00793015
  eigenvalues    EBANDS =        16.98880794
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864309 eV

  energy without entropy =       -4.82071295  energy(sigma->0) =       -4.82467802


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




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


    POTLOK:  cpu time    0.0000: real time    0.0023
    SETDIJ:  cpu time    0.0000: real time    0.0010
     EDDAV:  cpu time    0.0156: real time    0.0112
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.0000: real time    0.0007
    MIXING:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0156: real time    0.0157

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.1427821E-08  (-0.2836802E-13)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462288 magnetization 

 Broyden mixing:
  rms(total) = 0.18838E-05    rms(broyden)= 0.10298E-07
  rms(prec ) = 0.11669E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8721
  2.7369  2.6253  2.5326  2.4384  2.2233  2.2233  1.0000  1.0000  0.9706  0.9706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48264475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81761122
  PAW double counting   =       341.19692216     -323.60916614
  entropy T*S    EENTRO =        -0.00793015
  eigenvalues    EBANDS =        16.98880787
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864309 eV

  energy without entropy =       -4.82071294  energy(sigma->0) =       -4.82467802


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




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


    POTLOK:  cpu time    0.0000: real time    0.0022
    SETDIJ:  cpu time    0.0000: real time    0.0015
     EDDAV:  cpu time    0.0000: real time    0.0097
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0000: real time    0.0138

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.8750476E-09  (-0.3470964E-13)
 number of electron       4.0000010 magnetization 
 augmentation part       -0.2462288 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.48264476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.81761122
  PAW double counting   =       341.19692711     -323.60917109
  entropy T*S    EENTRO =        -0.00793015
  eigenvalues    EBANDS =        16.98880788
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.82864309 eV

  energy without entropy =       -4.82071294  energy(sigma->0) =       -4.82467802


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -80.2619



 E-fermi :   9.9682     XC(G=0): -11.0979     alpha+bet :-16.1732


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3804      2.00000
      2      20.6898      0.00000
      3      20.6900      0.00000
      4      20.6900      0.00000
      5      21.7688      0.00000
      6      21.7688      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9330      2.00000
      2      16.2918      0.00000
      3      19.4710      0.00000
      4      19.4712      0.00000
      5      22.9419      0.00000
      6      23.4629      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5980      2.00000
      2      11.1434      0.00000
      3      18.5133      0.00000
      4      18.5134      0.00000
      5      22.7814      0.00000
      6      23.2219      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.3948      2.00000
      2       6.5636      2.00000
      3      18.1818      0.00000
      4      18.1820      0.00000
      5      21.4846      0.00000
      6      21.4851      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.3099      2.00000
      2       3.0555      2.00000
      3      18.1848      0.00000
      4      18.1849      0.00000
      5      20.7332      0.00000
      6      20.7338      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7839      2.00000
      2      17.6480      0.00000
      3      17.6481      0.00000
      4      19.3825      0.00000
      5      19.4589      0.00000
      6      24.0232      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.7453      2.00000
      2      13.1407      0.00000
      3      16.4804      0.00000
      4      18.0770      0.00000
      5      20.0185      0.00000
      6      22.5949      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.8311      2.00000
      2       8.3780      2.00000
      3      16.0706      0.00000
      4      16.6236      0.00000
      5      19.0474      0.00000
      6      24.7981      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.9014      2.00000
      2       4.3187      2.00000
      3      15.1892      0.00000
      4      16.4102      0.00000
      5      19.2025      0.00000
      6      23.2695      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       0.9112      2.00000
      2       5.5748      2.00000
      3      14.3330      0.00000
      4      17.4574      0.00000
      5      20.3618      0.00000
      6      22.4934      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.5653      2.00000
      2       9.8949      1.69981
      3      14.2291      0.00000
      4      19.0436      0.00000
      5      22.3094      0.00000
      6      22.6685      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.1900      2.00000
      2      14.6147      0.00000
      3      15.1224      0.00000
      4      20.5388      0.00000
      5      22.9464      0.00000
      6      24.0030      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.0059      2.00000
      2      15.0600      0.00000
      3      15.0601      0.00000
      4      15.6084      0.00000
      5      16.6731      0.00000
      6      19.0518      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.3896      2.00000
      2      10.9346      0.00000
      3      13.1818      0.00000
      4      14.4051      0.00000
      5      16.9569      0.00000
      6      20.3855      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.0727      2.00000
      2       6.6870      2.00000
      3      11.1875      0.00000
      4      14.5254      0.00000
      5      17.1612      0.00000
      6      24.3452      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.0573      2.00000
      2       5.4341      2.00000
      3       9.9730      0.94593
      4      15.4125      0.00000
      5      18.1540      0.00000
      6      26.3468      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.3378      2.00000
      2       9.1056      2.00000
      3       9.9241      1.46729
      4      17.0214      0.00000
      5      19.9410      0.00000
      6      25.8196      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       0.9234      2.00000
      2      10.0331      0.35873
      3      13.4927      0.00000
      4      13.4928      0.00000
      5      14.9260      0.00000
      6      17.1205      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.0814      2.00000
      2       7.6693      2.00000
      3       9.9262      1.44718
      4      13.3595      0.00000
      5      15.7648      0.00000
      6      19.3392      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       5.7390      2.00000
      2       5.8099      2.00000
      3       6.8456      2.00000
      4      14.0054      0.00000
      5      16.5873      0.00000
      6      23.9366      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       4.6128      2.00000
      2       5.3491      2.00000
      3      12.9680      0.00000
      4      12.9681      0.00000
      5      14.3383      0.00000
      6      16.5507      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.4170      2.00000
      2      11.8816      0.00000
      3      12.5370      0.00000
      4      16.4998      0.00000
      5      20.9150      0.00000
      6      21.8046      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       0.7735      2.00000
      2       7.6639      2.00000
      3      12.0835      0.00000
      4      14.3689      0.00000
      5      21.1177      0.00000
      6      23.3388      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       3.4823      2.00000
      2       4.1722      2.00000
      3      12.4269      0.00000
      4      13.2270      0.00000
      5      21.3140      0.00000
      6      22.5641      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.5022      2.00000
      2      10.2177      0.00042
      3      10.2900      0.00001
      4      11.3742      0.00000
      5      19.2911      0.00000
      6      20.3728      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.2006      2.00000
      2       6.5232      2.00000
      3       8.8496      2.00000
      4      11.1591      0.00000
      5      20.1738      0.00000
      6      24.1646      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.2181      2.00000
      2       7.4259      2.00000
      3       8.2556      2.00000
      4      12.3502      0.00000
      5      21.3270      0.00000
      6      25.2781      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       5.1758      2.00000
      2       5.8907      2.00000
      3       9.6599      1.99999
      4      10.5416      0.00000
      5      18.7320      0.00000
      6      19.8860      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       6.8642      2.00000
      2       6.8643      2.00000
      3       7.0015      2.00000
      4       8.4303      2.00000
      5      23.9781      0.00000
      6      24.7765      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
 18.008  25.122   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.122  35.052   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.101  -0.000  -0.000   7.641  -0.000  -0.000
 -0.000  -0.000  -0.000   4.101  -0.000  -0.000   7.641  -0.000
  0.000   0.000  -0.000  -0.000   4.101  -0.000  -0.000   7.641
  0.000   0.000   7.641  -0.000  -0.000  14.245  -0.000  -0.000
 -0.000  -0.000  -0.000   7.641  -0.000  -0.000  14.245  -0.000
  0.000   0.000  -0.000  -0.000   7.641  -0.000  -0.000  14.245
 total augmentation occupancy for first ion, spin component:           1
  5.131  -2.100   0.000   0.000   0.000   0.000   0.000   0.000
 -2.100   1.275  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   2.573  -0.000   0.000  -0.656   0.000  -0.000
  0.000   0.000   0.000   2.573  -0.000  -0.000  -0.656   0.000
  0.000  -0.000  -0.000   0.000   2.573   0.000   0.000  -0.656
  0.000   0.000  -0.656  -0.000   0.000   0.180   0.000   0.000
  0.000   0.000   0.000  -0.656   0.000   0.000   0.180   0.000
  0.000  -0.000  -0.000   0.000  -0.656   0.000  -0.000   0.180


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


    CHARGE:  cpu time    0.0000: real time    0.0006
    FORLOC:  cpu time    0.0000: real time    0.0001
    FORNL :  cpu time    0.0000: real time    0.0012
    STRESS:  cpu time    0.0156: real time    0.0115
    FORCOR:  cpu time    0.0000: real time    0.0022
    FORHAR:  cpu time    0.0000: real time    0.0004
    MIXING:  cpu time    0.0000: 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     2.26997     2.26997     2.26997
  Ewald     -45.14259   -45.14259   -45.14259    -0.00000     0.00000    -0.00000
  Hartree     0.16088     0.16088     0.16088    -0.00000    -0.00000    -0.00000
  E(xc)     -12.62687   -12.62687   -12.62687    -0.00000    -0.00000    -0.00000
  Local      -5.23959    -5.23959    -5.23959     0.00003     0.00003     0.00004
  n-local    38.92989    36.82017    39.39984    -0.65024     0.62122     0.83224
  augment    -6.27627    -6.27627    -6.27627    -0.00005    -0.00005    -0.00005
  Kinetic    20.86453    40.59305    23.22312     9.30656    -8.44387   -16.41687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24427    -0.24427    -0.24427     0.00000     0.00000     0.00000
  in kB     -26.39051   -26.39051   -26.39051     0.00000     0.00000     0.00000
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       14.83
      direct lattice vectors                 reciprocal lattice vectors
     1.950000000  1.950000000  0.000000000     0.256410256  0.256410256 -0.256410256
     0.000000000  1.950000000  1.950000000    -0.256410256  0.256410256  0.256410256
     1.950000000  0.000000000  1.950000000     0.256410256 -0.256410256  0.256410256

  length of vectors
     2.757716447  2.757716447  2.757716447     0.444115592  0.444115592  0.444115592


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.531E-12 -.532E-12 -.306E-14   0.349E-16 0.215E-15 -.250E-15   -.808E-27 -.808E-27 -.404E-26   0.326E-16 -.336E-16 0.758E-16
 -----------------------------------------------------------------------------------------------
   -.531E-12 -.532E-12 -.306E-14   0.349E-16 0.215E-15 -.250E-15   -.808E-27 -.808E-27 -.404E-26   0.326E-16 -.336E-16 0.758E-16


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19500      0.19500      0.00000        -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  =        -4.82864309 eV

  energy  without entropy=       -4.82071294  energy(sigma->0) =       -4.82467802



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


    POTLOK:  cpu time    0.0000: real time    0.0029


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


 writing wavefunctions
     LOOP+:  cpu time    0.2812: real time    0.2987
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    30856. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        258. kBytes
   fftplans  :        146. kBytes
   grid      :        246. kBytes
   one-center:          3. kBytes
   wavefun   :        203. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.016
                            User time (sec):        0.516
                          System time (sec):        0.500
                         Elapsed time (sec):        0.605
  
                   Maximum memory used (kb):       23856.
                   Average memory used (kb):           0.
  
                          Minor page faults:         7241
                          Major page faults:            0
                 Voluntary context switches:            0
