 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 19 2020 16:12:31) complex          
  
 executed on             LinuxIFC date 2025.12.31  22:14:32
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   SHA256 =  cd5a22d9368cc8b5cc476bea79732366149640da08ac9009b0e1b7fc627eea28 Fe
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
  PAW_PBE Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
 
 
 POSCAR: Fe                                      
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.45   2 2.45   2 2.45   2 2.45   2 2.45   2 2.45   2 2.45   2 2.45

   2  0.500  0.500  0.500-   1 2.45   1 2.45   1 2.45   1 2.45   1 2.45   1 2.45   1 2.45   1 2.45

 
  LATTYP: Found a simple cubic cell.
 ALAT       =     2.8300000000
  
  Lattice vectors:
  
 A1 = (   2.8300000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   2.8300000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   2.8300000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered cubic cell.
 ALAT       =     2.8300000000
  
  Lattice vectors:
  
 A1 = (   1.4150000000,   1.4150000000,   1.4150000000)
 A2 = (   1.4150000000,  -1.4150000000,  -1.4150000000)
 A3 = (  -1.4150000000,   1.4150000000,  -1.4150000000)
 
   2 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered cubic cell.
 ALAT       =     2.8300000000
  
  Lattice vectors:
  
 A1 = (   1.4150000000,   1.4150000000,   1.4150000000)
 A2 = (   1.4150000000,  -1.4150000000,  -1.4150000000)
 A3 = (  -1.4150000000,   1.4150000000,  -1.4150000000)
 
   2 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry O_h .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered cubic cell.
 ALAT       =     2.8300000000
  
  Lattice vectors:
  
 A1 = (   1.4150000000,   1.4150000000,   1.4150000000)
 A2 = (   1.4150000000,  -1.4150000000,  -1.4150000000)
 A3 = (  -1.4150000000,   1.4150000000,  -1.4150000000)
 
   2 primitive cells build up your supercell.
 

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


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


The magnetic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     2 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    5    5    5
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     0.000000     1.000000     0.000000     0.000000     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   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    5     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    6    -1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    7     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.707107     0.707107     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    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   13     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   15     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   16    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   17     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   18    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   19     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   20    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   21     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   22    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   23     1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   25     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   26    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   27     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   28    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   29     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   30    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   31     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   32    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   33     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   34    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   35     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   36    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   37     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   38    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   39     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   40    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   41     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   42    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   43     1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   44    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   45     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   46    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   47     1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   48    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     10 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      6.000000
  0.400000  0.000000  0.000000      6.000000
  0.200000  0.200000  0.000000     12.000000
  0.400000  0.200000  0.000000     24.000000
  0.400000  0.400000  0.000000     12.000000
  0.200000  0.200000  0.200000      8.000000
  0.400000  0.200000  0.200000     24.000000
  0.400000  0.400000  0.200000     24.000000
  0.400000  0.400000  0.400000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.070671  0.000000  0.000000      6.000000
  0.141343  0.000000  0.000000      6.000000
  0.070671  0.070671  0.000000     12.000000
  0.141343  0.070671  0.000000     24.000000
  0.141343  0.141343  0.000000     12.000000
  0.070671  0.070671  0.070671      8.000000
  0.141343  0.070671  0.070671     24.000000
  0.141343  0.141343  0.070671     24.000000
  0.141343  0.141343  0.141343      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6636
   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   9.40,  9.40,  9.40 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.80, 18.80, 18.80 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Fe                                      

 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  =      2    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  =  520.0 eV  38.22 Ry    6.18 a.u.   5.26  5.26  5.26*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  511.4 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=  -0.183E-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 =  55.85
  Ionic Valenz
   ZVAL   =   8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      16.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.10  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.               =      11.33        76.48
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.457678  2.754613 28.910018  2.124826
  Thomas-Fermi vector in A             =   2.574452
 
 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
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.10


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


  energy-cutoff  :      520.00
  volume of cell :       22.67
      direct lattice vectors                 reciprocal lattice vectors
     2.830000000  0.000000000  0.000000000     0.353356890  0.000000000  0.000000000
     0.000000000  2.830000000  0.000000000     0.000000000  0.353356890  0.000000000
     0.000000000  0.000000000  2.830000000     0.000000000  0.000000000  0.353356890

  length of vectors
     2.830000000  2.830000000  2.830000000     0.353356890  0.353356890  0.353356890


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.008
   0.07067138  0.00000000  0.00000000       0.048
   0.14134276  0.00000000  0.00000000       0.048
   0.07067138  0.07067138  0.00000000       0.096
   0.14134276  0.07067138  0.00000000       0.192
   0.14134276  0.14134276  0.00000000       0.096
   0.07067138  0.07067138  0.07067138       0.064
   0.14134276  0.07067138  0.07067138       0.192
   0.14134276  0.14134276  0.07067138       0.192
   0.14134276  0.14134276  0.14134276       0.064
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.008
   0.20000000  0.00000000  0.00000000       0.048
   0.40000000  0.00000000  0.00000000       0.048
   0.20000000  0.20000000  0.00000000       0.096
   0.40000000  0.20000000  0.00000000       0.192
   0.40000000  0.40000000  0.00000000       0.096
   0.20000000  0.20000000  0.20000000       0.064
   0.40000000  0.20000000  0.20000000       0.192
   0.40000000  0.40000000  0.20000000       0.192
   0.40000000  0.40000000  0.40000000       0.064
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.41500000  1.41500000  1.41500000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     619
 k-point  2 :   0.2000 0.0000 0.0000  plane waves:     619
 k-point  3 :   0.4000 0.0000 0.0000  plane waves:     618
 k-point  4 :   0.2000 0.2000 0.0000  plane waves:     617
 k-point  5 :   0.4000 0.2000 0.0000  plane waves:     613
 k-point  6 :   0.4000 0.4000 0.0000  plane waves:     598
 k-point  7 :   0.2000 0.2000 0.2000  plane waves:     597
 k-point  8 :   0.4000 0.2000 0.2000  plane waves:     609
 k-point  9 :   0.4000 0.4000 0.2000  plane waves:     614
 k-point 10 :   0.4000 0.4000 0.4000  plane waves:     618

 maximum and minimum number of plane-waves per node :       619      597

 maximum number of plane-waves:       619
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=    5
   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    33069. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        912. kBytes
   fftplans  :        302. kBytes
   grid      :        954. kBytes
   one-center:         62. kBytes
   wavefun   :        839. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 11
  (NGX  = 32   NGY  = 32   NGZ  = 32)
  gives a total of   1331 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      16.0000000 magnetization       6.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1561 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.626
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0013: real time    0.0013


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


    POTLOK:  cpu time    0.0086: real time    0.0181
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.0672: real time    0.0679
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.0820: real time    0.0923

 eigenvalue-minimisations  :   664
 total energy-change (2. order) : 0.7578056E+02  (-0.7913158E+03)
 number of electron      16.0000000 magnetization       6.0000000
 augmentation part       16.0000000 magnetization       6.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.97344941
  Ewald energy   TEWEN  =     -1185.11236560
  -Hartree energ DENC   =      -222.69728872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.16693614
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.00259687
  eigenvalues    EBANDS =       178.27910265
  atomic energy  EATOM  =      1188.62536141
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        75.78055792 eV

  energy without entropy =       75.78315479  energy(sigma->0) =       75.78142354


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




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


     EDDAV:  cpu time    0.0590: real time    0.0590
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0594: real time    0.0594

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.9186455E+02  (-0.8241118E+02)
 number of electron      16.0000000 magnetization       6.0000000
 augmentation part       16.0000000 magnetization       6.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.97344941
  Ewald energy   TEWEN  =     -1185.11236560
  -Hartree energ DENC   =      -222.69728872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.16693614
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.00257548
  eigenvalues    EBANDS =        86.41452798
  atomic energy  EATOM  =      1188.62536141
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.08399536 eV

  energy without entropy =      -16.08141989  energy(sigma->0) =      -16.08313687


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




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


     EDDAV:  cpu time    0.0720: real time    0.0983
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0724: real time    0.0987

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.2185197E+01  (-0.2135314E+01)
 number of electron      16.0000000 magnetization       6.0000000
 augmentation part       16.0000000 magnetization       6.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.97344941
  Ewald energy   TEWEN  =     -1185.11236560
  -Hartree energ DENC   =      -222.69728872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.16693614
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.00067145
  eigenvalues    EBANDS =        84.22742703
  atomic energy  EATOM  =      1188.62536141
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.26919229 eV

  energy without entropy =      -18.26852084  energy(sigma->0) =      -18.26896847


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




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


     EDDAV:  cpu time    0.0632: real time    0.0632
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0636: real time    0.0636

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.1403644E-01  (-0.1403525E-01)
 number of electron      16.0000000 magnetization       6.0000000
 augmentation part       16.0000000 magnetization       6.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.97344941
  Ewald energy   TEWEN  =     -1185.11236560
  -Hartree energ DENC   =      -222.69728872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.16693614
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.00068156
  eigenvalues    EBANDS =        84.21340070
  atomic energy  EATOM  =      1188.62536141
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.28322873 eV

  energy without entropy =      -18.28254716  energy(sigma->0) =      -18.28300154


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




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


     EDDAV:  cpu time    0.0750: real time    0.0750
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0067: real time    0.0068
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0826: real time    0.0827

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1891560E-03  (-0.1891535E-03)
 number of electron      16.0000058 magnetization       3.5908667
 augmentation part        7.2564047 magnetization       2.4150878

 Broyden mixing:
  rms(total) = 0.16293E+01    rms(broyden)= 0.16293E+01
  rms(prec ) = 0.35882E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.97344941
  Ewald energy   TEWEN  =     -1185.11236560
  -Hartree energ DENC   =      -222.69728872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.16693614
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.00068127
  eigenvalues    EBANDS =        84.21321125
  atomic energy  EATOM  =      1188.62536141
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.28341788 eV

  energy without entropy =      -18.28273661  energy(sigma->0) =      -18.28319079


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




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


    POTLOK:  cpu time    0.0073: real time    0.0073
    SETDIJ:  cpu time    0.0048: real time    0.0048
     EDDAV:  cpu time    0.0613: real time    0.0613
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0797: real time    0.0797

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1687400E+01  (-0.9171156E+00)
 number of electron      16.0000067 magnetization       4.3818728
 augmentation part        8.5168753 magnetization       3.5705419

 Broyden mixing:
  rms(total) = 0.79776E+00    rms(broyden)= 0.79775E+00
  rms(prec ) = 0.91070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  0.6286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.97344941
  Ewald energy   TEWEN  =     -1185.11236560
  -Hartree energ DENC   =      -189.76818092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.73698643
  PAW double counting   =      1218.48843726    -1229.80376933
  entropy T*S    EENTRO =        -0.00192822
  eigenvalues    EBANDS =        51.26599212
  atomic energy  EATOM  =      1188.62536141
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.59601745 eV

  energy without entropy =      -16.59408923  energy(sigma->0) =      -16.59537471


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




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


    POTLOK:  cpu time    0.0073: real time    0.0073
    SETDIJ:  cpu time    0.0046: real time    0.0046
     EDDAV:  cpu time    0.0673: real time    0.0673
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0053: real time    0.0053
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0852: real time    0.0852

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.6683895E-01  (-0.6024496E-01)
 number of electron      16.0000065 magnetization       4.2593995
 augmentation part        8.2440074 magnetization       3.5281253

 Broyden mixing:
  rms(total) = 0.48274E+00    rms(broyden)= 0.48274E+00
  rms(prec ) = 0.54541E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  1.0302  0.5463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.97344941
  Ewald energy   TEWEN  =     -1185.11236560
  -Hartree energ DENC   =      -193.35057598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.70874207
  PAW double counting   =      1297.54927128    -1312.37117037
  entropy T*S    EENTRO =        -0.00119705
  eigenvalues    EBANDS =        57.44930634
  atomic energy  EATOM  =      1188.62536141
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.52917850 eV

  energy without entropy =      -16.52798145  energy(sigma->0) =      -16.52877948


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




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


    POTLOK:  cpu time    0.0072: real time    0.0072
    SETDIJ:  cpu time    0.0045: real time    0.0045
     EDDAV:  cpu time    0.0698: real time    0.0698
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0057: real time    0.0057
    MIXING:  cpu time    0.0005: real time    0.0178
    --------------------------------------------
      LOOP:  cpu time    0.0881: real time    0.1055

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.1323618E-01  (-0.1267375E-02)
 number of electron      16.0000065 magnetization       4.1997967
 augmentation part        8.2508212 magnetization       3.4695403

 Broyden mixing:
  rms(total) = 0.17638E+00    rms(broyden)= 0.17638E+00
  rms(prec ) = 0.25485E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0521
  1.7995  0.6783  0.6783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.97344941
  Ewald energy   TEWEN  =     -1185.11236560
  -Hartree energ DENC   =      -191.89066227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.55121007
  PAW double counting   =      1341.42237735    -1357.35374078
  entropy T*S    EENTRO =        -0.00145995
  eigenvalues    EBANDS =        57.26988805
  atomic energy  EATOM  =      1188.62536141
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.51594231 eV

  energy without entropy =      -16.51448236  energy(sigma->0) =      -16.51545566


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




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


    POTLOK:  cpu time    0.0075: real time    0.0075
    SETDIJ:  cpu time    0.0048: real time    0.0048
     EDDAV:  cpu time    0.0824: real time    0.0824
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0052: real time    0.0052
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1007: real time    0.1007

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.1558518E-01  (-0.3422874E-03)
 number of electron      16.0000065 magnetization       4.2173450
 augmentation part        8.2791666 magnetization       3.4886329

 Broyden mixing:
  rms(total) = 0.33950E-01    rms(broyden)= 0.33949E-01
  rms(prec ) = 0.45490E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2071
  2.3943  1.0377  0.7463  0.6501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.97344941
  Ewald energy   TEWEN  =     -1185.11236560
  -Hartree energ DENC   =      -189.36034160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.44229588
  PAW double counting   =      1411.31797020    -1428.92288671
  entropy T*S    EENTRO =        -0.00148944
  eigenvalues    EBANDS =        56.53764931
  atomic energy  EATOM  =      1188.62536141
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.50035713 eV

  energy without entropy =      -16.49886770  energy(sigma->0) =      -16.49986065


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




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


    POTLOK:  cpu time    0.0072: real time    0.0072
    SETDIJ:  cpu time    0.0046: real time    0.0046
     EDDAV:  cpu time    0.0630: real time    0.0630
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0053: real time    0.0053
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0809: real time    0.0809

 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.7116116E-03  (-0.5573948E-04)
 number of electron      16.0000065 magnetization       4.2208734
 augmentation part        8.2809947 magnetization       3.4865389

 Broyden mixing:
  rms(total) = 0.47468E-02    rms(broyden)= 0.47461E-02
  rms(prec ) = 0.66515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1193
  2.4156  1.0201  0.7647  0.7647  0.6314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.97344941
  Ewald energy   TEWEN  =     -1185.11236560
  -Hartree energ DENC   =      -188.81215153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.42500428
  PAW double counting   =      1432.35437730    -1450.45743634
  entropy T*S    EENTRO =        -0.00167204
  eigenvalues    EBANDS =        56.50578759
  atomic energy  EATOM  =      1188.62536141
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.49964552 eV

  energy without entropy =      -16.49797348  energy(sigma->0) =      -16.49908817


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




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


    POTLOK:  cpu time    0.0073: real time    0.0073
    SETDIJ:  cpu time    0.0047: real time    0.0047
     EDDAV:  cpu time    0.0445: real time    0.0445
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0568: real time    0.0568

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2516372E-04  (-0.6686652E-05)
 number of electron      16.0000065 magnetization       4.2208734
 augmentation part        8.2809947 magnetization       3.4865389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.97344941
  Ewald energy   TEWEN  =     -1185.11236560
  -Hartree energ DENC   =      -188.80451134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.43169241
  PAW double counting   =      1433.84464695    -1451.96522941
  entropy T*S    EENTRO =        -0.00164357
  eigenvalues    EBANDS =        56.50892906
  atomic energy  EATOM  =      1188.62536141
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.49967069 eV

  energy without entropy =      -16.49802711  energy(sigma->0) =      -16.49912283


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -43.3991       2 -43.3991
 
 
 
 E-fermi :   5.7366     XC(G=0): -13.1412     alpha+bet :-13.6778


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5929      1.00000
      2       0.9687      1.00000
      3       0.9687      1.00000
      4       3.4938      1.00000
      5       3.4938      1.00000
      6       3.4938      1.00000
      7       4.7281      1.00000
      8       4.7281      1.00000
      9       5.9075     -0.01816
     10       5.9075     -0.01816
     11       5.9075     -0.01816
     12      15.8059      0.00000
     13      15.8059      0.00000
     14      15.8059      0.00000
     15      21.5220      0.00000
     16      21.5220      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.7828      1.00000
      2       1.2948      1.00000
      3       1.3152      1.00000
      4       3.5027      1.00000
      5       3.5027      1.00000
      6       3.7153      1.00000
      7       4.3664      1.00000
      8       4.8695      1.00000
      9       5.3124      1.00000
     10       5.3124      1.00000
     11       5.6684      0.95359
     12      11.9665      0.00000
     13      17.2693      0.00000
     14      17.2693      0.00000
     15      21.7717      0.00000
     16      23.5522      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.2452      1.00000
      2       1.6111      1.00000
      3       2.2409      1.00000
      4       3.4122      1.00000
      5       3.6911      1.00000
      6       3.6911      1.00000
      7       4.3043      1.00000
      8       4.3157      1.00000
      9       4.3157      1.00000
     10       5.0505      1.00000
     11       5.3567      1.00000
     12       7.4379     -0.00000
     13      20.7875      0.00000
     14      20.7875      0.00000
     15      22.6463      0.00000
     16      24.4926      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -1.0479      1.00000
      2       1.4957      1.00000
      3       1.7107      1.00000
      4       3.1036      1.00000
      5       3.3831      1.00000
      6       4.3185      1.00000
      7       4.4227      1.00000
      8       4.5305      1.00000
      9       4.7707      1.00000
     10       4.8068      1.00000
     11       5.9999     -0.00063
     12      12.1845      0.00000
     13      14.0859      0.00000
     14      18.4673      0.00000
     15      22.7623      0.00000
     16      24.0439      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1       0.6033      1.00000
      2       1.5904      1.00000
      3       2.5577      1.00000
      4       3.0013      1.00000
      5       3.2546      1.00000
      6       3.4586      1.00000
      7       4.3553      1.00000
      8       4.4028      1.00000
      9       5.0900      1.00000
     10       5.2724      1.00000
     11       5.7548      0.34936
     12       7.9762     -0.00000
     13      16.1372      0.00000
     14      19.6559      0.00000
     15      21.6108      0.00000
     16      23.6185      0.00000

 k-point     6 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1       0.8649      1.00000
      2       1.1214      1.00000
      3       2.5118      1.00000
      4       2.6703      1.00000
      5       3.8618      1.00000
      6       4.6047      1.00000
      7       4.6364      1.00000
      8       4.8903      1.00000
      9       5.1530      1.00000
     10       5.8736     -0.03281
     11       6.1512     -0.00000
     12       7.7284     -0.00000
     13      13.2572      0.00000
     14      15.2647      0.00000
     15      23.9363      0.00000
     16      23.9431      0.00000

 k-point     7 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -0.3407      1.00000
      2       1.8976      1.00000
      3       1.8976      1.00000
      4       2.9653      1.00000
      5       2.9653      1.00000
      6       3.4454      1.00000
      7       4.6863      1.00000
      8       4.6863      1.00000
      9       5.0156      1.00000
     10       5.4223      1.00004
     11       5.4223      1.00004
     12      13.4352      0.00000
     13      13.4352      0.00000
     14      15.4658      0.00000
     15      24.0177      0.00000
     16      24.0177      0.00000

 k-point     8 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1       1.1139      1.00000
      2       1.9989      1.00000
      3       2.3156      1.00000
      4       2.6830      1.00000
      5       3.0070      1.00000
      6       3.1301      1.00000
      7       4.5178      1.00000
      8       4.6734      1.00000
      9       5.0090      1.00000
     10       5.4214      1.00004
     11       6.2410     -0.00000
     12       8.9982      0.00000
     13      16.2120      0.00000
     14      17.1922      0.00000
     15      19.7434      0.00000
     16      20.6249      0.00000

 k-point     9 :       0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1       1.4484      1.00000
      2       1.6033      1.00000
      3       2.4323      1.00000
      4       2.5076      1.00000
      5       3.5216      1.00000
      6       3.6255      1.00000
      7       4.7817      1.00000
      8       4.8073      1.00000
      9       4.9042      1.00000
     10       5.2776      1.00000
     11       7.7564     -0.00000
     12       9.7024      0.00000
     13      13.3927      0.00000
     14      15.6582      0.00000
     15      18.6077      0.00000
     16      21.3073      0.00000

 k-point    10 :       0.4000    0.4000    0.4000
  band No.  band energies     occupation 
      1       2.1065      1.00000
      2       2.4072      1.00000
      3       2.4072      1.00000
      4       2.7341      1.00000
      5       2.7837      1.00000
      6       2.7837      1.00000
      7       4.9214      1.00000
      8       4.9214      1.00000
      9       4.9554      1.00000
     10       4.9554      1.00000
     11      10.1731      0.00000
     12      12.9875      0.00000
     13      12.9875      0.00000
     14      15.3988      0.00000
     15      16.9067      0.00000
     16      16.9067      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4421      1.00000
      2       2.7486      1.00000
      3       2.7486      1.00000
      4       5.3362      1.00000
      5       5.3362      1.00000
      6       5.3362      1.00000
      7       7.3929     -0.00000
      8       7.3929     -0.00000
      9       8.0265     -0.00000
     10       8.0265     -0.00000
     11       8.0265     -0.00000
     12      16.0497      0.00000
     13      16.0497      0.00000
     14      16.0497      0.00000
     15      22.4865      0.00000
     16      22.4865      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.6246      1.00000
      2       2.9793      1.00000
      3       3.1592      1.00000
      4       5.3192      1.00000
      5       5.3192      1.00000
      6       5.5807      1.02495
      7       6.9286     -0.00000
      8       7.2740     -0.00000
      9       7.2740     -0.00000
     10       7.5613     -0.00000
     11       7.7574     -0.00000
     12      12.7200      0.00000
     13      17.6774      0.00000
     14      17.6774      0.00000
     15      22.6668      0.00000
     16      24.2396      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.5307      1.00000
      2       2.6755      1.00000
      3       4.2727      1.00000
      4       5.4714      1.00057
      5       5.4714      1.00057
      6       5.7195      0.64269
      7       6.1252     -0.00000
      8       6.1252     -0.00000
      9       6.2332     -0.00000
     10       7.0648     -0.00000
     11       7.9532     -0.00000
     12       9.1266      0.00000
     13      21.3606      0.00000
     14      21.3606      0.00000
     15      23.3368      0.00000
     16      24.8741      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -0.8653      1.00000
      2       3.2558      1.00000
      3       3.4262      1.00000
      4       4.8696      1.00000
      5       5.1542      1.00000
      6       6.2392     -0.00000
      7       6.2660     -0.00000
      8       6.6987     -0.00000
      9       7.0673     -0.00000
     10       7.4438     -0.00000
     11       8.1296     -0.00000
     12      13.0173      0.00000
     13      14.9579      0.00000
     14      18.9329      0.00000
     15      23.4683      0.00000
     16      24.5024      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1       1.0448      1.00000
      2       2.8304      1.00000
      3       4.3037      1.00000
      4       4.7230      1.00000
      5       4.9519      1.00000
      6       5.1975      1.00000
      7       6.4110     -0.00000
      8       6.6457     -0.00000
      9       7.0938     -0.00000
     10       7.8362     -0.00000
     11       7.8443     -0.00000
     12       9.4963      0.00000
     13      17.0348      0.00000
     14      20.3840      0.00000
     15      22.1681      0.00000
     16      24.0948      0.00000

 k-point     6 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1       1.8709      1.00000
      2       2.4220      1.00000
      3       4.1735      1.00000
      4       4.3358      1.00000
      5       5.4290      1.00006
      6       5.6337      1.02788
      7       6.9563     -0.00000
      8       7.2059     -0.00000
      9       7.6057     -0.00000
     10       7.9800     -0.00000
     11       8.2989     -0.00000
     12       8.9542      0.00000
     13      14.5375      0.00000
     14      16.3056      0.00000
     15      24.1396      0.00000
     16      24.7468      0.00000

 k-point     7 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -0.1370      1.00000
      2       3.6253      1.00000
      3       3.6253      1.00000
      4       4.7004      1.00000
      5       4.7004      1.00000
      6       5.0902      1.00000
      7       6.9357     -0.00000
      8       7.2966     -0.00000
      9       7.2966     -0.00000
     10       7.4821     -0.00000
     11       7.4821     -0.00000
     12      14.3579      0.00000
     13      14.3579      0.00000
     14      16.2251      0.00000
     15      24.4222      0.00000
     16      24.4222      0.00000

 k-point     8 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1       1.6209      1.00000
      2       3.2140      1.00000
      3       4.0365      1.00000
      4       4.3792      1.00000
      5       4.5633      1.00000
      6       4.7752      1.00000
      7       6.8333     -0.00000
      8       6.9379     -0.00000
      9       7.5912     -0.00000
     10       7.6501     -0.00000
     11       8.1567     -0.00000
     12      10.4260      0.00000
     13      17.1032      0.00000
     14      17.9165      0.00000
     15      20.4275      0.00000
     16      21.2354      0.00000

 k-point     9 :       0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1       2.4973      1.00000
      2       2.9355      1.00000
      3       4.0312      1.00000
      4       4.0997      1.00000
      5       4.7337      1.00000
      6       4.8789      1.00000
      7       7.2111     -0.00000
      8       7.3363     -0.00000
      9       7.6169     -0.00000
     10       7.6931     -0.00000
     11       9.3425      0.00000
     12      10.8710      0.00000
     13      14.5731      0.00000
     14      16.5909      0.00000
     15      19.2360      0.00000
     16      21.7515      0.00000

 k-point    10 :       0.4000    0.4000    0.4000
  band No.  band energies     occupation 
      1       3.5343      1.00000
      2       3.7296      1.00000
      3       3.8691      1.00000
      4       3.8691      1.00000
      5       4.1203      1.00000
      6       4.1203      1.00000
      7       7.5887     -0.00000
      8       7.5887     -0.00000
      9       7.6159     -0.00000
     10       7.6159     -0.00000
     11      11.4553      0.00000
     12      13.9528      0.00000
     13      13.9528      0.00000
     14      16.2529      0.00000
     15      17.6463      0.00000
     16      17.6463      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -5.629   0.000   0.000  -0.000   0.000  -6.158   0.000   0.000
  0.000  -5.629  -0.000   0.000   0.000   0.000  -6.158  -0.000
  0.000  -0.000  -5.812   0.000  -0.000   0.000  -0.000  -6.336
 -0.000   0.000   0.000  -5.629   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -5.812   0.000   0.000  -0.000
 -6.158   0.000   0.000  -0.000   0.000  -6.646   0.000   0.000
  0.000  -6.158  -0.000   0.000   0.000   0.000  -6.646  -0.000
  0.000  -0.000  -6.336   0.000  -0.000   0.000  -0.000  -6.818
 -0.000   0.000   0.000  -6.158   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -6.336   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.233  -0.000   0.000  -0.000   0.000  -4.806  -0.000   0.000
 -0.000  -4.233   0.000   0.000  -0.000  -0.000  -4.806   0.000
  0.000   0.000  -3.980  -0.000  -0.000   0.000   0.000  -4.559
 -0.000   0.000  -0.000  -4.233   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -3.980   0.000  -0.000  -0.000
 -4.806  -0.000   0.000  -0.000   0.000  -5.336  -0.000   0.000
 -0.000  -4.806   0.000   0.000  -0.000  -0.000  -5.336   0.000
  0.000   0.000  -4.559  -0.000  -0.000   0.000   0.000  -5.095
 -0.000   0.000  -0.000  -4.806   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -4.559   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.092   0.000   0.000  -0.000  -0.000  -1.128   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   2.092   0.000  -0.000   0.000  -0.000  -1.128  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   3.706  -0.000   0.000   0.000  -0.000  -2.383  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   2.092  -0.000  -0.000  -0.000   0.000  -1.128  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   3.706  -0.000   0.000  -0.000  -0.000  -2.383   0.000   0.000   0.000   0.000   0.000  -0.000
 -1.128  -0.000   0.000   0.000  -0.000   1.543  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -1.128  -0.000   0.000   0.000   0.000   1.543  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -2.383   0.000  -0.000  -0.000   0.000   2.339   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -1.128  -0.000   0.000  -0.000   0.000   1.543  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -2.383  -0.000  -0.000  -0.000  -0.000   2.339   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   2.411  -0.276   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.276   0.037  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.300  -0.000  -0.000  -0.026
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.300   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.300   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.026  -0.000  -0.000   0.002
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.026  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.026  -0.000
 total augmentation occupancy for first ion, spin component:           2
  1.715  -0.000  -0.000  -0.000   0.000  -0.689   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   1.715   0.000  -0.000  -0.000   0.000  -0.689   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   3.175  -0.000   0.000  -0.000   0.000  -1.449   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   1.715   0.000   0.000  -0.000   0.000  -0.689  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   3.175  -0.000   0.000   0.000  -0.000  -1.449   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.689   0.000  -0.000   0.000   0.000   0.028  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.689   0.000   0.000  -0.000  -0.000   0.028  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -1.449   0.000  -0.000   0.000  -0.000   0.442   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.689  -0.000   0.000  -0.000   0.000   0.028  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -1.449   0.000   0.000   0.000  -0.000   0.442   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.316   0.097  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.097  -0.017   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.038   0.000  -0.000   0.006
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.038  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.038   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.006   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.006  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.006  -0.000


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


    CHARGE:  cpu time    0.0052: real time    0.0052
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0200: real time    0.0200
    STRESS:  cpu time    0.0461: real time    0.0461
    FORCOR:  cpu time    0.0073: real time    0.0073
    FORHAR:  cpu time    0.0009: real time    0.0010
    MIXING:  cpu time    0.0005: real time    0.0005
    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   121.97345   121.97345   121.97345
  Ewald    -395.03743  -395.03743  -395.03743     0.00000    -0.00000    -0.00000
  Hartree    62.93389    62.93389    62.93389    -0.00000    -0.00000    -0.00000
  E(xc)     -79.28212   -79.28212   -79.28212     0.00000     0.00000     0.00000
  Local     117.80166   117.80166   117.80166     0.00000    -0.00000     0.00000
  n-local   -54.05632   -51.58168   -48.60505     2.64962    -0.65865     0.35277
  augment    77.46674    77.46674    77.46674     0.00000     0.00000    -0.00000
  Kinetic   148.19699   145.36108   142.45926     3.11499    -0.34080    -0.14335
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.21904    -0.21904    -0.21904    -0.00000    -0.00000     0.00000
  in kB     -15.48402   -15.48402   -15.48402    -0.00000    -0.00000     0.00000
  external pressure =      -15.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       22.67
      direct lattice vectors                 reciprocal lattice vectors
     2.830000000  0.000000000  0.000000000     0.353356890  0.000000000  0.000000000
     0.000000000  2.830000000  0.000000000     0.000000000  0.353356890  0.000000000
     0.000000000  0.000000000  2.830000000     0.000000000  0.000000000  0.353356890

  length of vectors
     2.830000000  2.830000000  2.830000000     0.353356890  0.353356890  0.353356890


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.110E-14 -.133E-14 0.589E-14   0.102E-14 -.117E-14 -.426E-14   0.132E-22 0.132E-22 0.132E-22   -.173E-13 -.211E-14 0.207E-14
   0.572E-13 0.744E-12 0.150E-12   0.132E-15 0.220E-14 0.311E-14   0.132E-22 0.132E-22 0.132E-22   -.840E-14 -.624E-14 0.399E-14
 -----------------------------------------------------------------------------------------------
   0.583E-13 0.743E-12 0.156E-12   0.115E-14 0.103E-14 -.115E-14   0.265E-22 0.265E-22 0.265E-22   -.257E-13 -.835E-14 0.606E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.41500      1.41500      1.41500        -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  =       -16.49967069 eV

  energy  without entropy=      -16.49802711  energy(sigma->0) =      -16.49912283
 


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


    POTLOK:  cpu time    0.0119: real time    0.0126


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


 writing wavefunctions
     LOOP+:  cpu time    1.0109: real time    1.0680
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    33069. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        912. kBytes
   fftplans  :        302. kBytes
   grid      :        954. kBytes
   one-center:         62. kBytes
   wavefun   :        839. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.464
                            User time (sec):        1.352
                          System time (sec):        0.112
                         Elapsed time (sec):        2.611
  
                   Maximum memory used (kb):      149792.
                   Average memory used (kb):           0.
  
                          Minor page faults:         9356
                          Major page faults:        13797
                 Voluntary context switches:         2903
