 vasp.6.2.0 18Jan21 (build May 29 2021 13:05:38) complex                         
 executed on             LinuxGNU date 2022.02.14  21:12:14
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   EDIFF = 1e-05
   ENCUT = 240
   ISMEAR = 0
   ISPIN = 2
   LORBIT = 10
   MAGMOM = 0.643
   NELM = 15
   NUPDOWN = 2
   POTIM = 0.1
   SIGMA = 0.1

 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

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0

 POSCAR: # Compound: Si. Old comment: Si
  positions in direct lattice
  No initial velocities read in



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


 ion  position               nearest neighbor table
   1  0.100  0.000  0.000-

  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.7750581400
  
  Lattice vectors:
  
 A1 = (   2.3875290700,   2.3875290700,   0.0000000000)
 A2 = (   0.0000000000,   2.3875290700,   2.3875290700)
 A3 = (   2.3875290700,   0.0000000000,   2.3875290700)


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 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 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 overall 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


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

                                     Primitive cell                                     

  volume of cell :      27.2192

  direct lattice vectors                    reciprocal lattice vectors
     2.387529070  2.387529070  0.000000000     0.209421534  0.209421534 -0.209421534
     0.000000000  2.387529070  2.387529070    -0.209421534  0.209421534  0.209421534
     2.387529070  0.000000000  2.387529070     0.209421534 -0.209421534  0.209421534

  length of vectors
     3.376475991  3.376475991  3.376475991     0.362728737  0.362728737  0.362728737

  position of ions in fractional coordinates (direct lattice)
     0.100000000  0.000000000  1.000000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1

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



 KPOINTS: # No comment                            

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    8    8    8

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.026177692  0.026177692 -0.026177692     0.125000000 -0.000000000 -0.000000000
    -0.026177692  0.026177692  0.026177692    -0.000000000  0.125000000  0.000000000
     0.026177692 -0.026177692  0.026177692     0.000000000  0.000000000  0.125000000

  Length of vectors
     0.045341092  0.045341092  0.045341092

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 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
  0.026178  0.026178 -0.026178      8.000000
  0.052355  0.052355 -0.052355      8.000000
  0.078533  0.078533 -0.078533      8.000000
  0.104711  0.104711 -0.104711      4.000000
  0.000000  0.052355  0.000000      6.000000
  0.026178  0.078533 -0.026178     24.000000
  0.052355  0.104711 -0.052355     24.000000
  0.078533  0.130888 -0.078533     24.000000
 -0.104711 -0.052355  0.104711     24.000000
 -0.078533 -0.026178  0.078533     24.000000
 -0.052355  0.000000  0.052355     12.000000
  0.000000  0.104711  0.000000      6.000000
  0.026178  0.130888 -0.026178     24.000000
  0.052355  0.157066 -0.052355     24.000000
 -0.130888 -0.026178  0.130888     24.000000
 -0.104711  0.000000  0.104711     12.000000
  0.000000  0.157066  0.000000      6.000000
  0.026178  0.183244 -0.026178     24.000000
 -0.157066  0.000000  0.157066     12.000000
  0.000000  0.209422  0.000000      3.000000
  0.052355  0.104711  0.000000     24.000000
  0.078533  0.130888 -0.026178     48.000000
 -0.104711 -0.052355  0.157066     24.000000
  0.052355  0.157066  0.000000     24.000000
 -0.130888 -0.026178  0.183244     48.000000
 -0.104711  0.000000  0.157066     24.000000
 -0.157066  0.000000  0.209422     12.000000
 -0.104711  0.000000  0.209422      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 =   2744
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3570
   dimension x,y,z NGX =    14 NGY =   14 NGZ =   14
   dimension x,y,z NGXF=    28 NGYF=   28 NGZF=   28
   support grid    NGXF=    28 NGYF=   28 NGZF=   28
   ions per type =               1
   NGX,Y,Z   is equivalent  to a cutoff of   6.89,  6.89,  6.89 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.79, 13.79, 13.79 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  =      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  =  240.0 eV  17.64 Ry    4.20 a.u.   4.27  4.27  4.27*2*pi/ulx,y,z
   ENINI  =  240.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     15;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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-03   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  = 0.1000    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 = 0.63E+47 mass=  -0.261E-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=       2.0000    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-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.22       183.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.863912  1.632557 10.154625  0.746344
  Thomas-Fermi vector in A             =   1.981932

 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       =     10    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            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 :       27.22
      direct lattice vectors                 reciprocal lattice vectors
     2.387529070  2.387529070  0.000000000     0.209421534  0.209421534 -0.209421534
     0.000000000  2.387529070  2.387529070    -0.209421534  0.209421534  0.209421534
     2.387529070  0.000000000  2.387529070     0.209421534 -0.209421534  0.209421534

  length of vectors
     3.376475991  3.376475991  3.376475991     0.362728737  0.362728737  0.362728737



 k-points in units of 2pi/SCALE and weight: # No comment                            
   0.00000000  0.00000000  0.00000000       0.002
   0.02617769  0.02617769 -0.02617769       0.016
   0.05235538  0.05235538 -0.05235538       0.016
   0.07853308  0.07853308 -0.07853308       0.016
   0.10471077  0.10471077 -0.10471077       0.008
   0.00000000  0.05235538  0.00000000       0.012
   0.02617769  0.07853308 -0.02617769       0.047
   0.05235538  0.10471077 -0.05235538       0.047
   0.07853308  0.13088846 -0.07853308       0.047
  -0.10471077 -0.05235538  0.10471077       0.047
  -0.07853308 -0.02617769  0.07853308       0.047
  -0.05235538  0.00000000  0.05235538       0.023
   0.00000000  0.10471077  0.00000000       0.012
   0.02617769  0.13088846 -0.02617769       0.047
   0.05235538  0.15706615 -0.05235538       0.047
  -0.13088846 -0.02617769  0.13088846       0.047
  -0.10471077  0.00000000  0.10471077       0.023
   0.00000000  0.15706615  0.00000000       0.012
   0.02617769  0.18324384 -0.02617769       0.047
  -0.15706615  0.00000000  0.15706615       0.023
   0.00000000  0.20942153  0.00000000       0.006
   0.05235538  0.10471077  0.00000000       0.047
   0.07853308  0.13088846 -0.02617769       0.094
  -0.10471077 -0.05235538  0.15706615       0.047
   0.05235538  0.15706615  0.00000000       0.047
  -0.13088846 -0.02617769  0.18324384       0.094
  -0.10471077  0.00000000  0.15706615       0.047
  -0.15706615  0.00000000  0.20942153       0.023
  -0.10471077  0.00000000  0.20942153       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):
   0.23875291  0.23875291  0.00000000



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     259
 k-point   2 :   0.1250 0.0000 0.0000  plane waves:     232
 k-point   3 :   0.2500 0.0000 0.0000  plane waves:     232
 k-point   4 :   0.3750 0.0000 0.0000  plane waves:     232
 k-point   5 :   0.5000 0.0000 0.0000  plane waves:     228
 k-point   6 :   0.1250 0.1250 0.0000  plane waves:     230
 k-point   7 :   0.2500 0.1250 0.0000  plane waves:     228
 k-point   8 :   0.3750 0.1250 0.0000  plane waves:     236
 k-point   9 :   0.5000 0.1250 0.0000  plane waves:     233
 k-point  10 :  -0.3750 0.1250 0.0000  plane waves:     230
 k-point  11 :  -0.2500 0.1250 0.0000  plane waves:     227
 k-point  12 :  -0.1250 0.1250 0.0000  plane waves:     233
 k-point  13 :   0.2500 0.2500 0.0000  plane waves:     234
 k-point  14 :   0.3750 0.2500 0.0000  plane waves:     226
 k-point  15 :   0.5000 0.2500 0.0000  plane waves:     231
 k-point  16 :  -0.3750 0.2500 0.0000  plane waves:     232
 k-point  17 :  -0.2500 0.2500 0.0000  plane waves:     222
 k-point  18 :   0.3750 0.3750 0.0000  plane waves:     226
 k-point  19 :   0.5000 0.3750 0.0000  plane waves:     228
 k-point  20 :  -0.3750 0.3750 0.0000  plane waves:     224
 k-point  21 :   0.5000 0.5000 0.0000  plane waves:     222
 k-point  22 :   0.3750 0.2500 0.1250  plane waves:     231
 k-point  23 :   0.5000 0.2500 0.1250  plane waves:     231
 k-point  24 :  -0.3750 0.2500 0.1250  plane waves:     232
 k-point  25 :   0.5000 0.3750 0.1250  plane waves:     226
 k-point  26 :  -0.3750 0.3750 0.1250  plane waves:     227
 k-point  27 :  -0.2500 0.3750 0.1250  plane waves:     233
 k-point  28 :  -0.3750 0.5000 0.1250  plane waves:     226
 k-point  29 :  -0.2500 0.5000 0.2500  plane waves:     224

 maximum and minimum number of plane-waves per node :       259      222

 maximum number of plane-waves:       259
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    4
   IXMIN=   -4   IYMIN=   -4   IZMIN=   -4


 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    34670. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        484. kBytes
   fftplans  :        800. kBytes
   grid      :       1894. kBytes
   one-center:          6. kBytes
   wavefun   :       1486. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 28   NGY  = 28   NGZ  = 28)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       4.0000000 magnetization       0.6430000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3275 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.589
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0003: real time    0.0003


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


    POTLOK:  cpu time    0.0152: real time    0.0152
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0427: real time    0.0427
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0609: real time    0.0609

 eigenvalue-minimisations  :   732
 total energy-change (2. order) : 0.1227466E+01  (-0.7334340E+02)
 number of electron       4.0000000 magnetization       0.6430000
 augmentation part        4.0000000 magnetization       0.6430000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674028
  Ewald energy   TEWEN  =      -110.60981644
  -Hartree energ DENC   =        -3.43707898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.09222967
  PAW double counting   =        88.08704358      -70.49115715
  entropy T*S    EENTRO =        -0.00170710
  eigenvalues    EBANDS =         3.47489456
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.22746565 eV

  energy without entropy =        1.22917274  energy(sigma->0) =        1.22831919


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




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


     EDDAV:  cpu time    0.0556: real time    0.0556
       DOS:  cpu time    0.0005: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0561: real time    0.0561

 eigenvalue-minimisations  :   990
 total energy-change (2. order) :-0.2732109E+01  (-0.2477969E+01)
 number of electron       4.0000000 magnetization       0.6430000
 augmentation part        4.0000000 magnetization       0.6430000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674028
  Ewald energy   TEWEN  =      -110.60981644
  -Hartree energ DENC   =        -3.43707898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.09222967
  PAW double counting   =        88.08704358      -70.49115715
  entropy T*S    EENTRO =        -0.00418276
  eigenvalues    EBANDS =         0.74526132
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.50464325 eV

  energy without entropy =       -1.50046050  energy(sigma->0) =       -1.50255188


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




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


     EDDAV:  cpu time    0.0528: real time    0.0528
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0533: real time    0.0533

 eigenvalue-minimisations  :   786
 total energy-change (2. order) :-0.3723883E-01  (-0.3722481E-01)
 number of electron       4.0000000 magnetization       0.6430000
 augmentation part        4.0000000 magnetization       0.6430000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674028
  Ewald energy   TEWEN  =      -110.60981644
  -Hartree energ DENC   =        -3.43707898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.09222967
  PAW double counting   =        88.08704358      -70.49115715
  entropy T*S    EENTRO =        -0.00435766
  eigenvalues    EBANDS =         0.70819739
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.54188209 eV

  energy without entropy =       -1.53752443  energy(sigma->0) =       -1.53970326


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




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


     EDDAV:  cpu time    0.0584: real time    0.0584
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.0591: real time    0.0591

 eigenvalue-minimisations  :  1026
 total energy-change (2. order) :-0.1200364E-03  (-0.1200351E-03)
 number of electron       4.0000000 magnetization       0.6430000
 augmentation part        4.0000000 magnetization       0.6430000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674028
  Ewald energy   TEWEN  =      -110.60981644
  -Hartree energ DENC   =        -3.43707898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.09222967
  PAW double counting   =        88.08704358      -70.49115715
  entropy T*S    EENTRO =        -0.00435897
  eigenvalues    EBANDS =         0.70807867
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.54200212 eV

  energy without entropy =       -1.53764315  energy(sigma->0) =       -1.53982264


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




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


     EDDAV:  cpu time    0.0505: real time    0.0505
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0031: real time    0.0031
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0544: real time    0.0544

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.2983944E-06  (-0.2982437E-06)
 number of electron       3.9999999 magnetization       2.4636819
 augmentation part       -0.2619936 magnetization       0.4053916

 Broyden mixing:
  rms(total) = 0.30806E+00    rms(broyden)= 0.30806E+00
  rms(prec ) = 0.32353E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674028
  Ewald energy   TEWEN  =      -110.60981644
  -Hartree energ DENC   =        -3.43707898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.09222967
  PAW double counting   =        88.08704358      -70.49115715
  entropy T*S    EENTRO =        -0.00435897
  eigenvalues    EBANDS =         0.70807837
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.54200242 eV

  energy without entropy =       -1.53764345  energy(sigma->0) =       -1.53982293


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




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


    POTLOK:  cpu time    0.0145: real time    0.0145
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0429: real time    0.0429
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0640: real time    0.0640

 eigenvalue-minimisations  :   738
 total energy-change (2. order) :-0.4005813E+00  (-0.1101922E-01)
 number of electron       3.9999999 magnetization       1.9924049
 augmentation part       -0.2672758 magnetization      -0.0549628

 Broyden mixing:
  rms(total) = 0.12988E+00    rms(broyden)= 0.12988E+00
  rms(prec ) = 0.13461E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7294
  0.7294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674028
  Ewald energy   TEWEN  =      -110.60981644
  -Hartree energ DENC   =        -3.33248276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.49316428
  PAW double counting   =       102.54481404      -84.92769743
  entropy T*S    EENTRO =        -0.00439940
  eigenvalues    EBANDS =        -0.41735430
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.94258371 eV

  energy without entropy =       -1.93818431  energy(sigma->0) =       -1.94038401


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




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


    POTLOK:  cpu time    0.0184: real time    0.0185
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.0444: real time    0.0444
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0030: real time    0.0030
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0697: real time    0.0697

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.4983423E-01  (-0.8584352E-03)
 number of electron       3.9999999 magnetization       1.9834853
 augmentation part       -0.2660502 magnetization      -0.0662296

 Broyden mixing:
  rms(total) = 0.41924E-01    rms(broyden)= 0.41924E-01
  rms(prec ) = 0.55622E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7417
  0.7824  0.7009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674028
  Ewald energy   TEWEN  =      -110.60981644
  -Hartree energ DENC   =        -3.31020450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.73865676
  PAW double counting   =       121.07160268     -103.46374116
  entropy T*S    EENTRO =        -0.00441166
  eigenvalues    EBANDS =        -0.23470695
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99241795 eV

  energy without entropy =       -1.98800628  energy(sigma->0) =       -1.99021212


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




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


    POTLOK:  cpu time    0.0139: real time    0.0139
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0477: real time    0.0477
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0033: real time    0.0033
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0685: real time    0.0685

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.9653081E-04  (-0.5922169E-04)
 number of electron       3.9999999 magnetization       1.9970358
 augmentation part       -0.2665919 magnetization      -0.0526652

 Broyden mixing:
  rms(total) = 0.23309E-01    rms(broyden)= 0.23309E-01
  rms(prec ) = 0.30092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1650
  2.1331  0.7343  0.6276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674028
  Ewald energy   TEWEN  =      -110.60981644
  -Hartree energ DENC   =        -3.27082235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.74183685
  PAW double counting   =       133.47164705     -115.85950859
  entropy T*S    EENTRO =        -0.00439864
  eigenvalues    EBANDS =        -0.27510245
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99232142 eV

  energy without entropy =       -1.98792278  energy(sigma->0) =       -1.99012210


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




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


    POTLOK:  cpu time    0.0136: real time    0.0136
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.0449: real time    0.0449
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0653: real time    0.0653

 eigenvalue-minimisations  :   834
 total energy-change (2. order) :-0.1512616E-04  (-0.4386056E-04)
 number of electron       3.9999999 magnetization       2.0008283
 augmentation part       -0.2670510 magnetization      -0.0490813

 Broyden mixing:
  rms(total) = 0.32535E-02    rms(broyden)= 0.32535E-02
  rms(prec ) = 0.38398E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1477
  2.2653  0.9782  0.7396  0.6077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674028
  Ewald energy   TEWEN  =      -110.60981644
  -Hartree energ DENC   =        -3.22917083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.73979781
  PAW double counting   =       147.00168463     -129.38943719
  entropy T*S    EENTRO =        -0.00438264
  eigenvalues    EBANDS =        -0.31893312
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99233654 eV

  energy without entropy =       -1.98795391  energy(sigma->0) =       -1.99014522


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




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


    POTLOK:  cpu time    0.0141: real time    0.0141
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0455: real time    0.0455
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0626: real time    0.0626

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1903311E-05  (-0.1181841E-05)
 number of electron       3.9999999 magnetization       2.0008283
 augmentation part       -0.2670510 magnetization      -0.0490813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.23674028
  Ewald energy   TEWEN  =      -110.60981644
  -Hartree energ DENC   =        -3.23078835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.73835254
  PAW double counting   =       146.15207675     -128.54054394
  entropy T*S    EENTRO =        -0.00438320
  eigenvalues    EBANDS =        -0.31804758
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99233845 eV

  energy without entropy =       -1.98795524  energy(sigma->0) =       -1.99014685


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -86.3168



 E-fermi :   0.3163     XC(G=0):  -8.5155     alpha+bet : -8.8116

 Fermi energy:         5.3997264453

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9282      1.00000
      2       8.2914      0.00000
      3       8.2914      0.00000
      4       8.2914      0.00000
      5      12.7101      0.00000
      6      12.7101      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6489      1.00000
      2       6.5344      0.00000
      3       8.0214      0.00000
      4       8.0214      0.00000
      5      12.3637      0.00000
      6      13.2268      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8281      1.00000
      2       3.5340      1.00000
      3       7.5556      0.00000
      4       7.5556      0.00000
      5      11.7074      0.00000
      6      13.2346      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5578      1.00000
      2       0.7788      1.00000
      3       7.2333      0.00000
      4       7.2334      0.00000
      5      11.2985      0.00000
      6      12.4264      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5583      1.00000
      2      -0.7329      1.00000
      3       7.1272      0.00000
      4       7.1272      0.00000
      5      11.1773      0.00000
      6      12.0927      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.5556      1.00000
      2       7.1739      0.00000
      3       7.3450      0.00000
      4       7.3450      0.00000
      5      11.3171      0.00000
      6      14.0297      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9138      1.00000
      2       4.6453      1.00000
      3       6.7262      0.00000
      4       7.0396      0.00000
      5      11.1677      0.00000
      6      12.7624      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7778      1.00000
      2       1.8241      1.00000
      3       6.3156      0.00000
      4       6.4414      0.00000
      5      10.8105      0.00000
      6      12.9023      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4962      1.00000
      2      -0.2804      1.00000
      3       5.6846      0.00003
      4       6.5469      0.00000
      5      10.7063      0.00000
      6      12.8192      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.8742      1.00000
      2       0.2686      1.00000
      3       5.3483      0.76635
      4       6.9959      0.00000
      5      11.2576      0.00000
      6      12.7453      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2057      1.00000
      2       2.7388      1.00000
      3       5.4240      0.36576
      4       7.6406      0.00000
      5      12.3204      0.00000
      6      12.8638      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1884      1.00000
      2       5.3787      0.61680
      3       6.1954      0.00000
      4       8.1537      0.00000
      5      12.6536      0.00000
      6      13.4772      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4561      1.00000
      2       4.8612      1.00000
      3       5.9531      0.00000
      4       5.9531      0.00000
      5       9.5420      0.00000
      6      10.5786      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2       2.9276      1.00000
      3       4.8217      1.00000
      4       5.5505      0.01648
      5       9.3116      0.00000
      6      10.6945      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2063      1.00000
      2       0.8347      1.00000
      3       3.5812      1.00000
      4       5.5939      0.00301
      5       9.1901      0.00000
      6      12.9980      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.8875      1.00000
      2       0.4347      1.00000
      3       2.8458      1.00000
      4       6.0721      0.00000
      5       9.7227      0.00000
      6      14.8858      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1078      1.00000
      2       2.1389      1.00000
      3       2.9816      1.00000
      4       6.8792      0.00000
      5      10.8627      0.00000
      6      14.4653      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.7125      1.00000
      2       2.0961      1.00000
      3       5.0050      1.00000
      4       5.0050      1.00000
      5       8.4074      0.00000
      6       8.4790      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.6140      1.00000
      2       0.8809      1.00000
      3       3.4262      1.00000
      4       4.9152      1.00000
      5       8.2345      0.00000
      6       9.8627      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.1064      1.00000
      2       0.8284      1.00000
      3       1.6438      1.00000
      4       5.2917      0.93667
      5       8.6731      0.00000
      6      12.7940      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1290      1.00000
      2       0.0927      1.00000
      3       4.6779      1.00000
      4       4.6779      1.00000
      5       7.8322      0.00000
      6       8.0207      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.1080      1.00000
      2       3.6089      1.00000
      3       4.6397      1.00000
      4       6.6867      0.00000
      5      11.4938      0.00000
      6      11.7170      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.8708      1.00000
      2       1.3853      1.00000
      3       3.9940      1.00000
      4       5.8461      0.00000
      5      11.1987      0.00000
      6      12.6220      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.9210      1.00000
      2      -0.0187      1.00000
      3       3.9404      1.00000
      4       5.4409      0.27997
      5      11.1219      0.00000
      6      12.4059      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.4233      1.00000
      2       1.9184      1.00000
      3       3.6135      1.00000
      4       4.4544      1.00000
      5      10.1715      0.00000
      6      10.4862      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.3317      1.00000
      2       0.8926      1.00000
      3       2.3252      1.00000
      4       4.1517      1.00000
      5      10.4538      0.00000
      6      12.9229      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.6964      1.00000
      2       1.3488      1.00000
      3       1.9129      1.00000
      4       4.7657      1.00000
      5      11.0671      0.00000
      6      14.0865      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -2.0029      1.00000
      2       0.4611      1.00000
      3       3.2629      1.00000
      4       3.6199      1.00000
      5       9.7043      0.00000
      6      10.1343      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8605      1.00000
      2       1.5507      1.00000
      3       1.5507      1.00000
      4       2.9052      1.00000
      5      12.0405      0.00000
      6      13.9034      0.00000
 Fermi energy:         0.3162812394

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0325      1.00000
      2      10.0648      0.00000
      3      10.0648      0.00000
      4      10.0648      0.00000
      5      14.7314      0.00000
      6      14.7314      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7562      1.00000
      2       8.3634      0.00000
      3       9.8103      0.00000
      4       9.8103      0.00000
      5      14.3526      0.00000
      6      15.2337      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9458      1.00000
      2       5.4174      0.00000
      3       9.3609      0.00000
      4       9.3609      0.00000
      5      13.6578      0.00000
      6      15.2420      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.7013      1.00000
      2       2.7079      0.00000
      3       9.0435      0.00000
      4       9.0435      0.00000
      5      13.2252      0.00000
      6      14.4491      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.7484      1.00000
      2       1.2486      0.00000
      3       8.9377      0.00000
      4       8.9377      0.00000
      5      13.0957      0.00000
      6      14.1219      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6639      1.00000
      2       8.9508      0.00000
      3       9.1679      0.00000
      4       9.1679      0.00000
      5      13.3638      0.00000
      6      16.0264      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.0299      1.00000
      2       6.4997      0.00000
      3       8.5674      0.00000
      4       8.8567      0.00000
      5      13.1844      0.00000
      6      14.7732      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.9135      1.00000
      2       3.7311      0.00000
      3       8.1531      0.00000
      4       8.2861      0.00000
      5      12.8366      0.00000
      6      14.8311      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.6804      1.00000
      2       1.6874      0.00000
      3       7.5385      0.00000
      4       8.3844      0.00000
      5      12.7302      0.00000
      6      14.7257      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.0386      1.00000
      2       2.2144      0.00000
      3       7.2153      0.00000
      4       8.8170      0.00000
      5      13.2695      0.00000
      6      14.6612      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.3330      1.00000
      2       4.6288      0.00000
      3       7.3000      0.00000
      4       9.4375      0.00000
      5      14.3006      0.00000
      6      14.8164      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3011      1.00000
      2       7.2080      0.00000
      3       8.0745      0.00000
      4       9.9288      0.00000
      5      14.6133      0.00000
      6      15.4484      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.5780      1.00000
      2       6.6612      0.00000
      3       7.8138      0.00000
      4       7.8138      0.00000
      5      11.6006      0.00000
      6      12.6090      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.6281      1.00000
      2       4.7822      0.00000
      3       6.7168      0.00000
      4       7.4178      0.00000
      5      11.3534      0.00000
      6      12.6841      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.3880      1.00000
      2       2.7670      0.00000
      3       5.4889      0.00000
      4       7.4586      0.00000
      5      11.2219      0.00000
      6      14.9394      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.0912      1.00000
      2       2.3971      0.00000
      3       4.7622      0.00000
      4       7.9252      0.00000
      5      11.7467      0.00000
      6      16.7679      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.2587      1.00000
      2       4.0178      0.00000
      3       4.9239      0.00000
      4       8.7087      0.00000
      5      12.8802      0.00000
      6      16.4391      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8682      1.00000
      2       3.9608      0.00000
      3       6.8815      0.00000
      4       6.8815      0.00000
      5      10.4711      0.00000
      6      10.4928      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.8159      1.00000
      2       2.7973      0.00000
      3       5.3611      0.00000
      4       6.7925      0.00000
      5      10.2628      0.00000
      6      11.8501      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.3554      1.00000
      2       2.7902      0.00000
      3       3.6076      0.00000
      4       7.1622      0.00000
      5      10.6994      0.00000
      6      14.7424      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.3701      1.00000
      2       2.0592      0.00000
      3       6.5588      0.00000
      4       6.5588      0.00000
      5       9.8344      0.00000
      6      10.0855      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.2361      1.00000
      2       5.4527      0.00000
      3       6.5541      0.00000
      4       8.5269      0.00000
      5      13.4899      0.00000
      6      13.7147      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.0286      1.00000
      2       3.2995      0.00000
      3       5.8896      0.00000
      4       7.7246      0.00000
      5      13.1837      0.00000
      6      14.5811      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.1289      1.00000
      2       1.9576      0.00000
      3       5.8255      0.00000
      4       7.3359      0.00000
      5      13.0990      0.00000
      6      14.3765      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.5904      1.00000
      2       3.7879      0.00000
      3       5.5419      0.00000
      4       6.3766      0.00000
      5      12.1344      0.00000
      6      12.4926      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.5604      1.00000
      2       2.8430      0.00000
      3       4.2636      0.00000
      4       6.0779      0.00000
      5      12.4226      0.00000
      6      14.8730      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.9028      1.00000
      2       3.2709      0.00000
      3       3.8657      0.00000
      4       6.6767      0.00000
      5      13.0286      0.00000
      6      16.0351      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -0.2546      1.00000
      2       2.4253      0.00000
      3       5.1951      0.00000
      4       5.5535      0.00000
      5      11.6560      0.00000
      6      12.1430      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -0.1257      1.00000
      2       3.5063      0.00000
      3       3.5063      0.00000
      4       4.8672      0.00000
      5      13.9472      0.00000
      6      15.8751      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
 18.783  26.208  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 26.208  36.572  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.235  -0.000  -0.000   7.895  -0.000  -0.000
 -0.000  -0.000  -0.000   4.235  -0.000  -0.000   7.895  -0.000
 -0.000  -0.000  -0.000  -0.000   4.235  -0.000  -0.000   7.895
 -0.000  -0.000   7.895  -0.000  -0.000  14.730  -0.000  -0.000
 -0.000  -0.000  -0.000   7.895  -0.000  -0.000  14.730  -0.000
 -0.000  -0.000  -0.000  -0.000   7.895  -0.000  -0.000  14.730
 pseudopotential strength for first ion, spin component:           2
 18.614  25.973  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.973  36.247  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.164  -0.000  -0.000   7.762  -0.000  -0.000
 -0.000  -0.000  -0.000   4.164  -0.000  -0.000   7.762  -0.000
 -0.000  -0.000  -0.000  -0.000   4.164  -0.000  -0.000   7.762
 -0.000  -0.000   7.762  -0.000  -0.000  14.480  -0.000  -0.000
 -0.000  -0.000  -0.000   7.762  -0.000  -0.000  14.480  -0.000
 -0.000  -0.000  -0.000  -0.000   7.762  -0.000  -0.000  14.480
 total augmentation occupancy for first ion, spin component:           1
  2.929  -0.721  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.721   0.534   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   1.289  -0.000  -0.000  -0.209   0.000   0.000
  0.000  -0.000   0.000   1.289   0.000   0.000  -0.209  -0.000
  0.000   0.000  -0.000   0.000   1.289   0.000  -0.000  -0.209
  0.000   0.000  -0.209   0.000   0.000   0.044   0.000  -0.000
  0.000   0.000   0.000  -0.209  -0.000  -0.000   0.044   0.000
  0.000   0.000   0.000  -0.000  -0.209  -0.000   0.000   0.044
 total augmentation occupancy for first ion, spin component:           2
  1.695  -0.794   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.794   0.342   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   1.143   0.000  -0.000  -0.169   0.000   0.000
  0.000   0.000  -0.000   1.143   0.000   0.000  -0.169  -0.000
  0.000  -0.000  -0.000   0.000   1.143   0.000  -0.000  -0.169
 -0.000  -0.000  -0.169   0.000   0.000   0.032  -0.000  -0.000
 -0.000   0.000   0.000  -0.169  -0.000   0.000   0.032   0.000
 -0.000   0.000   0.000  -0.000  -0.169  -0.000   0.000   0.032


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.925   0.579   0.000   1.505



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.085   0.546   0.000   0.630

    CHARGE:  cpu time    0.0029: real time    0.0029
    FORLOC:  cpu time    0.0007: real time    0.0007
    FORNL :  cpu time    0.0059: real time    0.0059
    STRESS:  cpu time    0.0304: real time    0.0304
    FORCOR:  cpu time    0.0141: real time    0.0141
    FORHAR:  cpu time    0.0014: real time    0.0014
    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     1.23674     1.23674     1.23674
  Ewald     -36.86994   -36.86994   -36.86994     0.00000    -0.00000    -0.00000
  Hartree     1.07698     1.07698     1.07698     0.00000     0.00000     0.00000
  E(xc)     -11.86195   -11.86195   -11.86195     0.00001     0.00001     0.00001
  Local     -12.34611   -12.34611   -12.34611     0.00003     0.00003     0.00003
  n-local    39.97704    39.22730    40.17922    -0.12370     0.38205    -0.01887
  augment    -6.79108    -6.79108    -6.79113    -0.00010    -0.00002    -0.00002
  Kinetic    21.77592    29.47149    25.86635     4.35750    -2.39335    -4.82764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05627    -0.05627    -0.05627    -0.00000    -0.00000     0.00000
  in kB      -3.31241    -3.31241    -3.31241    -0.00000    -0.00000     0.00000
  external pressure =       -3.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       27.22
      direct lattice vectors                 reciprocal lattice vectors
     2.387529070  2.387529070  0.000000000     0.209421534  0.209421534 -0.209421534
     0.000000000  2.387529070  2.387529070    -0.209421534  0.209421534  0.209421534
     2.387529070  0.000000000  2.387529070     0.209421534 -0.209421534  0.209421534

  length of vectors
     3.376475991  3.376475991  3.376475991     0.362728737  0.362728737  0.362728737


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.127E-04 -.129E-04 0.237E-05   0.951E-16 -.563E-17 0.503E-16   -.381E-21 -.381E-21 -.804E-21   -.272E-07 -.272E-07 -.774E-09
 -----------------------------------------------------------------------------------------------
   -.127E-04 -.129E-04 0.237E-05   0.951E-16 -.563E-17 0.503E-16   -.381E-21 -.381E-21 -.804E-21   -.272E-07 -.272E-07 -.774E-09


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.23875      0.23875      0.00000        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000013     -0.000013      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.99233845 eV

  energy  without entropy=       -1.98795524  energy(sigma->0) =       -1.99014685



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


    POTLOK:  cpu time    0.0167: real time    0.0167


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


 stress matrix after NEB project (eV)
     -0.05627     -0.00000      0.00000
     -0.00000     -0.05627      0.00000
      0.00000     -0.00000     -0.05627
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.097470    0.056274
 writing wavefunctions
     LOOP+:  cpu time    0.7164: real time    0.7164
    4ORBIT:  cpu time    0.0000: real time    0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.925   0.579   0.000   1.505



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.085   0.546   0.000   0.630


 total amount of memory used by VASP MPI-rank0    34670. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        484. kBytes
   fftplans  :        800. kBytes
   grid      :       1894. kBytes
   one-center:          6. kBytes
   wavefun   :       1486. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        0.932
                            User time (sec):        0.890
                          System time (sec):        0.042
                         Elapsed time (sec):        1.521
  
                   Maximum memory used (kb):       69060.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         5536
                          Major page faults:            2
                 Voluntary context switches:         1021
