 vasp.6.1.0 28Jan20 (build Mar 13 2021 07:45:23) complex                        
  
 executed on             LinuxIFC date 2021.03.14  03:02:20
 running on   10 total cores
 distrk:  each k-point on   10 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW Si_d_GW 07Feb2008                 
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 4 - approx SQRT(number of cores).                             |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing!!!!                                                         |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW Si_d_GW 07Feb2008                 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = CA                                                                                      
   EATOM  =   103.4324 eV,    7.6021 Ry                                                             
                                                                                                    
   TITEL  = PAW Si_d_GW 07Feb2008                                                                   
   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  =  245.704; ENMIN  =  184.278 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  412.952                                                                                
   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  =    2.000    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1775.8314   2.0000                                                             
     2  0  0.50      -138.5880   2.0000                                                             
     2  1  1.50       -95.5692   6.0000                                                             
     3  0  0.50       -10.8763   2.0000                                                             
     3  1  0.50        -4.1699   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8763219     23  1.500                                                                 
     0     95.2407820     23  1.900                                                                 
     1     -4.1698617     23  1.900                                                                 
     1     47.6203910     23  1.900                                                                 
     2     -8.1634956     23  1.900                                                                 
     2     81.6349560     23  1.900                                                                 
     3     27.2116520     23  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You enforced a specific xc type in the INCAR file but a different       |
|     type was found in the POTCAR file.                                      |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW Si_d_GW 07Feb2008                 :
 energy of atom  1       EATOM= -103.4324
 kinetic energy error for atom=    0.0187 (will be added to EATOM!!)
 
 
 POSCAR: ystem Si
  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 2.35   2 2.35   2 2.35   2 2.35
   2  0.250  0.250  0.250-   1 2.35   1 2.35   1 2.35   1 2.35
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4300000000
  
  Lattice vectors:
  
 A1 = (   2.7150000000,   2.7150000000,   0.0000000000)
 A2 = (   0.0000000000,   2.7150000000,   2.7150000000)
 A3 = (   2.7150000000,   0.0000000000,   2.7150000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


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


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


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


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


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


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


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

                                     Primitive cell                                     

  volume of cell :      40.0258

  direct lattice vectors                    reciprocal lattice vectors
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.250000000  0.250000000  0.250000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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

 
 
 KPOINTS: 4x4x4                                   

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4    -1.000000    90.000000    -0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
    8     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
    9     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   10    -1.000000    90.000000    -0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000    -0.000000    -0.000000    -1.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.000000    -0.707107    -0.707107     0.000000     0.000000     0.000000
   13     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   14     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   15     1.000000   180.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
   16    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   18    -1.000000    90.000000     0.000000    -0.000000     1.000000     0.000000     0.000000     0.000000
   19     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   20     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   21     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   22    -1.000000   180.000000     0.707107    -0.707107    -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    -0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   25    -1.000000     0.000001     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   26    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   27    -1.000000   120.000000     0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   28     1.000000    90.000000    -0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.707107     0.707107     0.000000     0.250000     0.250000     0.250000
   30     1.000000    90.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   31    -1.000000   180.000000     0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   32    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   33    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   34     1.000000    90.000000    -0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000    -0.000000    -0.000000    -1.000000     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.000000    -0.707107    -0.707107     0.250000     0.250000     0.250000
   37    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   38    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   39    -1.000000   180.000000     0.000000     0.000000    -1.000000     0.250000     0.250000     0.250000
   40     1.000000    90.000000    -1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   41     1.000000   180.000000     0.707107     0.000000     0.707107     0.250000     0.250000     0.250000
   42     1.000000    90.000000     0.000000    -0.000000     1.000000     0.250000     0.250000     0.250000
   43    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   44    -1.000000   180.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   45    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   46     1.000000   180.000000     0.707107    -0.707107    -0.000000     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.707107     0.000000    -0.707107     0.250000     0.250000     0.250000
   48     1.000000   180.000000    -0.000000    -0.707107     0.707107     0.250000     0.250000     0.250000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.250000  0.250000  0.000000      6.000000
  0.500000  0.250000  0.000000     24.000000
 -0.250000  0.250000 -0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
 -0.250000  0.500000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.250000 -0.250000      8.000000
  0.500000  0.500000 -0.500000      4.000000
  0.000000  0.500000  0.000000      6.000000
  0.250000  0.750000 -0.250000     24.000000
 -0.500000  0.000000  0.500000     12.000000
  0.000000  1.000000  0.000000      3.000000
 -0.500000  0.000000  1.000000      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     10
   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=   5222
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   6.93,  6.93,  6.93 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.86, 13.86, 13.86 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  ystem Si                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  245.7 eV  18.06 Ry    4.25 a.u.   4.91  4.91  4.91*2*pi/ulx,y,z
   ENINI  =  245.7     initial cutoff
   ENAUG  =  413.0 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 = 0.13E+47 mass=  -0.337E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.05  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 =  0.25E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.01       135.05
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.957176  1.808800 12.465458  0.916185
  Thomas-Fermi vector in A             =   2.086170
 
 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     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            6
 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  =   0.05


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


  energy-cutoff  :      245.70
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 
 k-points in units of 2pi/SCALE and weight: 4x4x4                                   
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.25000000 -0.25000000       0.125
   0.50000000  0.50000000 -0.50000000       0.062
   0.00000000  0.50000000  0.00000000       0.094
   0.25000000  0.75000000 -0.25000000       0.375
  -0.50000000  0.00000000  0.50000000       0.188
   0.00000000  1.00000000  0.00000000       0.047
  -0.50000000  0.00000000  1.00000000       0.094
 
 k-points in reciprocal lattice and weights: 4x4x4                                   
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.062
   0.25000000  0.25000000  0.00000000       0.094
   0.50000000  0.25000000  0.00000000       0.375
  -0.25000000  0.25000000 -0.00000000       0.188
   0.50000000  0.50000000  0.00000000       0.047
  -0.25000000  0.50000000  0.25000000       0.094
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.35750000  1.35750000  1.35750000
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point   2 :   0.2500 0.0000 0.0000  plane waves:     350
 k-point   3 :   0.5000 0.0000 0.0000  plane waves:     344
 k-point   4 :   0.2500 0.2500 0.0000  plane waves:     343
 k-point   5 :   0.5000 0.2500 0.0000  plane waves:     348
 k-point   6 :  -0.2500 0.2500-0.0000  plane waves:     343
 k-point   7 :   0.5000 0.5000 0.0000  plane waves:     342
 k-point   8 :  -0.2500 0.5000 0.2500  plane waves:     360

 maximum and minimum number of plane-waves per node :       360      339

 maximum number of plane-waves:       360
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    4   IZMAX=    4
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -5


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


 total amount of memory used by VASP MPI-rank0    31034. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        426. kBytes
   fftplans  :        154. kBytes
   grid      :        372. kBytes
   one-center:         31. kBytes
   wavefun   :         51. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 32   NGY  = 32   NGZ  = 32)
  gives a total of    729 points

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


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


 Maximum index for augmentation-charges          694 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.518
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0033: real time    0.0033
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0157: real time    0.0159
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0218: real time    0.0221

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2539336E+01  (-0.3148145E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20853918
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.08406980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.10239944
  PAW double counting   =       179.75066992     -143.09911061
  entropy T*S    EENTRO =        -0.00111172
  eigenvalues    EBANDS =         9.06441223
  atomic energy  EATOM  =       206.28725891
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53933627 eV

  energy without entropy =       -2.53822454  energy(sigma->0) =       -2.53896569


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




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


     EDDAV:  cpu time    0.0212: real time    0.0212
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0215: real time    0.0215

 eigenvalue-minimisations  :   250
 total energy-change (2. order) :-0.8261315E+01  (-0.7960065E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20853918
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.08406980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.10239944
  PAW double counting   =       179.75066992     -143.09911061
  entropy T*S    EENTRO =         0.00006825
  eigenvalues    EBANDS =         0.80191710
  atomic energy  EATOM  =       206.28725891
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.80065143 eV

  energy without entropy =      -10.80071967  energy(sigma->0) =      -10.80067417


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




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


     EDDAV:  cpu time    0.0152: real time    0.0152
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0154: real time    0.0154

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1058420E+00  (-0.1059098E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20853918
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.08406980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.10239944
  PAW double counting   =       179.75066992     -143.09911061
  entropy T*S    EENTRO =         0.00013591
  eigenvalues    EBANDS =         0.69600747
  atomic energy  EATOM  =       206.28725891
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90649339 eV

  energy without entropy =      -10.90662930  energy(sigma->0) =      -10.90653869


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




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


     EDDAV:  cpu time    0.0177: real time    0.0177
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0179: real time    0.0179

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.4829672E-03  (-0.4829416E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20853918
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.08406980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.10239944
  PAW double counting   =       179.75066992     -143.09911061
  entropy T*S    EENTRO =         0.00013589
  eigenvalues    EBANDS =         0.69552453
  atomic energy  EATOM  =       206.28725891
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90697635 eV

  energy without entropy =      -10.90711224  energy(sigma->0) =      -10.90702165


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




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


     EDDAV:  cpu time    0.0161: real time    0.0161
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0021: real time    0.0021
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0188: real time    0.0188

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1778632E-05  (-0.1778360E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.1193219 magnetization 

 Broyden mixing:
  rms(total) = 0.31909E+00    rms(broyden)= 0.31903E+00
  rms(prec ) = 0.91656E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20853918
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.08406980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.10239944
  PAW double counting   =       179.75066992     -143.09911061
  entropy T*S    EENTRO =         0.00013589
  eigenvalues    EBANDS =         0.69552275
  atomic energy  EATOM  =       206.28725891
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90697813 eV

  energy without entropy =      -10.90711402  energy(sigma->0) =      -10.90702343


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




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


    POTLOK:  cpu time    0.0023: real time    0.0023
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.0143: real time    0.0143
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0018: real time    0.0018
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0209: real time    0.0210

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.1270073E+00  (-0.8024793E-02)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.1178898 magnetization 

 Broyden mixing:
  rms(total) = 0.19030E+00    rms(broyden)= 0.19029E+00
  rms(prec ) = 0.54443E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4582
  2.4582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20853918
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -12.64274346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -19.85606171
  PAW double counting   =       218.39716290     -181.83498561
  entropy T*S    EENTRO =         0.00013589
  eigenvalues    EBANDS =         2.22424803
  atomic energy  EATOM  =       206.28725891
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.77997081 eV

  energy without entropy =      -10.78010670  energy(sigma->0) =      -10.78001611


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




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


    POTLOK:  cpu time    0.0023: real time    0.0023
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.0143: real time    0.0143
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0018: real time    0.0018
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0206: real time    0.0206

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.5984770E-01  (-0.1535393E-01)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.1159983 magnetization 

 Broyden mixing:
  rms(total) = 0.15931E-01    rms(broyden)= 0.15924E-01
  rms(prec ) = 0.41823E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4835
  2.4835  2.4835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20853918
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.23724336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -19.43030369
  PAW double counting   =       279.13110006     -242.68274927
  entropy T*S    EENTRO =         0.00013589
  eigenvalues    EBANDS =         4.56666411
  atomic energy  EATOM  =       206.28725891
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.72012311 eV

  energy without entropy =      -10.72025900  energy(sigma->0) =      -10.72016840


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




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


    POTLOK:  cpu time    0.0023: real time    0.0023
    SETDIJ:  cpu time    0.0019: real time    0.0018
     EDDAV:  cpu time    0.0110: real time    0.0110
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0173: real time    0.0173

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.1819205E-02  (-0.3726428E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.1160219 magnetization 

 Broyden mixing:
  rms(total) = 0.29553E-02    rms(broyden)= 0.29533E-02
  rms(prec ) = 0.93746E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1338
  1.2752  2.8743  2.2519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20853918
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.22077875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -19.41848122
  PAW double counting   =       274.52059684     -238.04606510
  entropy T*S    EENTRO =         0.00013589
  eigenvalues    EBANDS =         4.51037687
  atomic energy  EATOM  =       206.28725891
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.72194231 eV

  energy without entropy =      -10.72207820  energy(sigma->0) =      -10.72198761


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




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


    POTLOK:  cpu time    0.0023: real time    0.0024
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.0146: real time    0.0146
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0209: real time    0.0209

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.1589323E-03  (-0.1834666E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.1160253 magnetization 

 Broyden mixing:
  rms(total) = 0.15327E-02    rms(broyden)= 0.15324E-02
  rms(prec ) = 0.38133E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2227
  0.9784  2.8863  2.7355  2.2908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20853918
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.26250169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -19.41058918
  PAW double counting   =       274.52012154     -238.04403895
  entropy T*S    EENTRO =         0.00013589
  eigenvalues    EBANDS =         4.54249800
  atomic energy  EATOM  =       206.28725891
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.72210125 eV

  energy without entropy =      -10.72223713  energy(sigma->0) =      -10.72214654


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




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


    POTLOK:  cpu time    0.0023: real time    0.0023
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.0075: real time    0.0075
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0119: real time    0.0119

 eigenvalue-minimisations  :   110
 total energy-change (2. order) :-0.1992327E-04  (-0.2783492E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.1160253 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20853918
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.27156203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -19.41106947
  PAW double counting   =       274.29731708     -237.82269101
  entropy T*S    EENTRO =         0.00013589
  eigenvalues    EBANDS =         4.55347523
  atomic energy  EATOM  =       206.28725891
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.72212117 eV

  energy without entropy =      -10.72225706  energy(sigma->0) =      -10.72216647


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




 average (electrostatic) potential at core
  the test charge radii are     1.1243
  (the norm of the test charge is              1.0000)
       1 -68.9142       2 -68.9142
 
 
 
 E-fermi :   5.6648     XC(G=0):  -9.3838     alpha+bet :-11.7299


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3562      2.00000
      2       5.6227      2.00006
      3       5.6227      1.99997
      4       5.6227      1.99997
      5       8.1747      0.00000
      6       8.1748      0.00000
      7       8.1748      0.00000
      8       8.9565      0.00000
      9      13.3994      0.00000
     10      13.3994      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5560      2.00000
      2       1.6824      2.00000
      3       4.8573      2.00000
      4       4.8573      2.00000
      5       7.6388      0.00000
      6       9.1233      0.00000
      7       9.1233      0.00000
      8      12.5283      0.00000
      9      12.8511      0.00000
     10      12.8511      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0233      2.00000
      2      -1.3629      2.00000
      3       4.4170      2.00000
      4       4.4170      2.00000
      5       7.1449      0.00000
      6       8.9616      0.00000
      7       8.9616      0.00000
      8      13.3480      0.00000
      9      16.2747      0.00000
     10      16.2747      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2733      2.00000
      2       2.0940      2.00000
      3       3.7234      2.00000
      4       3.7234      2.00000
      5       6.7433     -0.00000
      6       8.7540      0.00000
      7      11.3862      0.00000
      8      11.3862      0.00000
      9      13.6827      0.00000
     10      14.6116      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6364      2.00000
      2      -0.7751      2.00000
      3       2.0756      2.00000
      4       3.4074      2.00000
      5       7.1384      0.00000
      6      10.0780      0.00000
      7      11.3680      0.00000
      8      11.5501      0.00000
      9      15.8543      0.00000
     10      16.2242      0.00000

 k-point     6 :      -0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -4.3108      2.00000
      2       0.1289      2.00000
      3       1.8568      2.00000
      4       4.2868      2.00000
      5       8.0674      0.00000
      6      10.4054      0.00000
      7      10.7768      0.00000
      8      11.7598      0.00000
      9      12.1071      0.00000
     10      15.2753      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.2092      2.00000
      2      -2.2092      2.00000
      3       2.7588      2.00000
      4       2.7588      2.00000
      5       6.3272     -0.00000
      6       6.3272     -0.00000
      7      15.7240      0.00000
      8      15.7240      0.00000
      9      16.7110      0.00000
     10      16.7110      0.00000

 k-point     8 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -2.0463      2.00000
      2      -2.0463      2.00000
      3       1.7566      2.00000
      4       1.7566      2.00000
      5       9.9037      0.00000
      6       9.9037      0.00000
      7      10.6183      0.00000
      8      10.6183      0.00000
      9      16.2414      0.00000
     10      16.2414      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.620 -16.284   0.000   0.000   0.000  -0.000  -0.000  -0.000
-16.284  51.805  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   4.093   0.000   0.000 -11.880  -0.000  -0.000
  0.000  -0.000   0.000   4.093   0.000  -0.000 -11.880  -0.000
  0.000  -0.000   0.000   0.000   4.093  -0.000  -0.000 -11.880
 -0.000   0.000 -11.880  -0.000  -0.000  36.703   0.000   0.000
 -0.000   0.000  -0.000 -11.880  -0.000   0.000  36.703   0.000
 -0.000   0.000  -0.000  -0.000 -11.880   0.000   0.000  36.703
  0.000   0.000  -0.000   0.001  -0.000   0.000  -0.003   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.003
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.001  -0.000  -0.000  -0.003   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   0.016  -0.000
 -0.000   0.000   0.000   0.000  -0.006  -0.000  -0.000   0.016
  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   0.016  -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
  1.506   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
  0.017   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  -0.000   1.266  -0.000  -0.000   0.043   0.000  -0.000   0.000  -0.000   0.000   0.144   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   1.266   0.000  -0.000   0.043   0.000   0.144   0.000   0.000  -0.000  -0.000   0.004   0.000   0.000
  0.000  -0.000  -0.000   0.000   1.266  -0.000   0.000   0.043   0.000   0.144  -0.000  -0.000  -0.000   0.000   0.004  -0.000
  0.000  -0.000   0.043  -0.000  -0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.005   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.043   0.000   0.000   0.002   0.000   0.005   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.043  -0.000   0.000   0.002   0.000   0.005  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.144   0.000   0.000   0.005   0.000   0.027   0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.144  -0.000   0.000   0.005   0.000   0.027  -0.000  -0.000  -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   0.007   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.144  -0.000  -0.000   0.005  -0.000  -0.000  -0.000  -0.000   0.000   0.027   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   0.007  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.004   0.000   0.000   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   0.004  -0.000   0.000   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  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.004  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -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  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000


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


    CHARGE:  cpu time    0.0018: real time    0.0017
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0016: real time    0.0017
    STRESS:  cpu time    0.0098: real time    0.0098
    FORCOR:  cpu time    0.0021: real time    0.0021
    FORHAR:  cpu time    0.0004: real time    0.0004
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     5.20854     5.20854     5.20854
  Ewald     -76.18788   -76.18788   -76.18788    -0.00000     0.00000     0.00000
  Hartree     5.09016     5.09016     5.09016     0.00000     0.00000     0.00000
  E(xc)     -25.40442   -25.40442   -25.40442    -0.00001    -0.00001    -0.00001
  Local     -28.11904   -28.11904   -28.11904    -0.00001    -0.00001    -0.00001
  n-local    66.62923    61.98800    66.42888    -0.76381     0.76268     2.41808
  augment    -2.82390    -2.82390    -2.82390    -0.00000    -0.00000    -0.00000
  Kinetic    58.83401    54.60955    59.62318    -1.20032     1.19998     4.44630
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.46775     0.46775     0.46775     0.00000     0.00000    -0.00000
  in kB      18.72333    18.72333    18.72333     0.00000     0.00000    -0.00000
  external pressure =       18.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      245.70
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.572E-05 0.593E-05 0.572E-05   -.326E-14 0.274E-14 0.141E-14   0.781E-16 0.551E-16 0.120E-15   0.529E-06 0.529E-06 0.529E-06
   -.572E-05 -.593E-05 -.572E-05   0.284E-14 -.258E-14 -.126E-14   -.794E-16 -.566E-16 -.149E-15   -.529E-06 -.529E-06 -.529E-06
 -----------------------------------------------------------------------------------------------
   0.397E-13 0.139E-13 0.340E-13   -.426E-15 0.164E-15 0.147E-15   -.128E-17 -.156E-17 -.290E-16   0.140E-14 0.223E-14 0.299E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      1.35750      1.35750      1.35750         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.72212117 eV

  energy  without entropy=      -10.72225706  energy(sigma->0) =      -10.72216647
 


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


    POTLOK:  cpu time    0.0045: real time    0.0045


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


 writing wavefunctions
     LOOP+:  cpu time    0.2478: real time    0.2484
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    31034. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        426. kBytes
   fftplans  :        154. kBytes
   grid      :        372. kBytes
   one-center:         31. kBytes
   wavefun   :         51. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        0.583
                            User time (sec):        0.522
                          System time (sec):        0.061
                         Elapsed time (sec):        0.570
  
                   Maximum memory used (kb):       32800.
                   Average memory used (kb):           0.
  
                          Minor page faults:         5436
                          Major page faults:            0
                 Voluntary context switches:          105
