 vasp.5.4.1 24Jun15 (build Jul 10 2015 19:11:35) complex                        
  
 executed on           IFC91_ompi date 2016.11.10  01:13:44
 running on   40 total cores
 distrk:  each k-point on   20 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  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 C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)
 
 
 POSCAR: cif to poscar ['C']                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 1.54   2 1.54   2 1.54   2 1.54
   2  0.250  0.250  0.250-   1 1.54   1 1.54   1 1.54   1 1.54
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5669100000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.7834550000,   1.7834550000)
 A2 = (   1.7834550000,   0.0000000000,   1.7834550000)
 A3 = (   1.7834550000,   1.7834550000,   0.0000000000)


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 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 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 constrained configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .
 
 
 KPOINTS: Auto k-point                            

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.000000     0.000000     1.000000     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     0.000000     1.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.000000     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     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   16    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   18    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   19     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   20     1.000000   180.000000     0.000000     1.000000     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     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   25    -1.000000     0.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   26    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   27    -1.000000   120.000000     0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   28     1.000000    90.000000     0.000000     0.000000    -1.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.000000     0.707107     0.707107     0.250000     0.250000     0.250000
   30     1.000000    90.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   31    -1.000000   180.000000     0.000000     0.000000     1.000000     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     0.000000     1.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000    -1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.707107     0.000000     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     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   40     1.000000    90.000000     0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   41     1.000000   180.000000     0.707107     0.707107     0.000000     0.250000     0.250000     0.250000
   42     1.000000    90.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   43    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   44    -1.000000   180.000000     0.000000     1.000000     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     0.000000    -0.707107     0.707107     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.707107    -0.707107     0.000000     0.250000     0.250000     0.250000
   48     1.000000   180.000000     0.707107     0.000000    -0.707107     0.250000     0.250000     0.250000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     20 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      8.000000
  0.285714  0.000000  0.000000      8.000000
  0.428571  0.000000  0.000000      8.000000
  0.142857  0.142857  0.000000      6.000000
  0.285714  0.142857  0.000000     24.000000
  0.428571  0.142857  0.000000     24.000000
 -0.428571  0.142857  0.000000     24.000000
 -0.285714  0.142857  0.000000     24.000000
 -0.142857  0.142857  0.000000     12.000000
  0.285714  0.285714  0.000000      6.000000
  0.428571  0.285714  0.000000     24.000000
 -0.428571  0.285714  0.000000     24.000000
 -0.285714  0.285714  0.000000     12.000000
  0.428571  0.428571  0.000000      6.000000
 -0.428571  0.428571  0.000000     12.000000
  0.428571  0.285714  0.142857     24.000000
 -0.428571  0.285714  0.142857     48.000000
 -0.428571  0.428571  0.142857     24.000000
 -0.285714  0.428571  0.142857     24.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.040051  0.040051  0.040051      8.000000
 -0.080101  0.080101  0.080101      8.000000
 -0.120152  0.120152  0.120152      8.000000
  0.000000  0.000000  0.080101      6.000000
 -0.040051  0.040051  0.120152     24.000000
 -0.080101  0.080101  0.160203     24.000000
  0.160203 -0.160203 -0.080101     24.000000
  0.120152 -0.120152 -0.040051     24.000000
  0.080101 -0.080101  0.000000     12.000000
  0.000000  0.000000  0.160203      6.000000
 -0.040051  0.040051  0.200253     24.000000
  0.200253 -0.200253 -0.040051     24.000000
  0.160203 -0.160203  0.000000     12.000000
  0.000000  0.000000  0.240304      6.000000
  0.240304 -0.240304  0.000000     12.000000
  0.000000  0.080101  0.160203     24.000000
  0.240304 -0.160203 -0.080101     48.000000
  0.280355 -0.200253 -0.040051     24.000000
  0.240304 -0.160203  0.000000     24.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     20   k-points in BZ     NKDIM =     20   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4459
   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  10.55, 10.55, 10.55 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.09, 21.09, 21.09 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
 SYSTEM =  Diamond                                 
 POSCAR =  cif to poscar ['C']                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    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  =  400.0 eV  29.40 Ry    5.42 a.u.   4.11  4.11  4.11*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     24;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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 = -.2E-01   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  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.145E-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 =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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 =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.67        38.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.457133  2.753583 28.888407  2.123238
  Thomas-Fermi vector in A             =   2.573970
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 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

 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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :       11.35
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.783455000  1.783455000    -0.280354705  0.280354705  0.280354705
     1.783455000  0.000000000  1.783455000     0.280354705 -0.280354705  0.280354705
     1.783455000  1.783455000  0.000000000     0.280354705  0.280354705 -0.280354705

  length of vectors
     2.522186249  2.522186249  2.522186249     0.485588593  0.485588593  0.485588593


 
 k-points in units of 2pi/SCALE and weight: Auto k-point                            
   0.00000000  0.00000000  0.00000000       0.003
  -0.04005067  0.04005067  0.04005067       0.023
  -0.08010134  0.08010134  0.08010134       0.023
  -0.12015202  0.12015202  0.12015202       0.023
   0.00000000  0.00000000  0.08010134       0.017
  -0.04005067  0.04005067  0.12015202       0.070
  -0.08010134  0.08010134  0.16020269       0.070
   0.16020269 -0.16020269 -0.08010134       0.070
   0.12015202 -0.12015202 -0.04005067       0.070
   0.08010134 -0.08010134  0.00000000       0.035
   0.00000000  0.00000000  0.16020269       0.017
  -0.04005067  0.04005067  0.20025336       0.070
   0.20025336 -0.20025336 -0.04005067       0.070
   0.16020269 -0.16020269  0.00000000       0.035
   0.00000000  0.00000000  0.24030403       0.017
   0.24030403 -0.24030403  0.00000000       0.035
   0.00000000  0.08010134  0.16020269       0.070
   0.24030403 -0.16020269 -0.08010134       0.140
   0.28035470 -0.20025336 -0.04005067       0.070
   0.24030403 -0.16020269  0.00000000       0.070
 
 k-points in reciprocal lattice and weights: Auto k-point                            
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.023
   0.28571429  0.00000000  0.00000000       0.023
   0.42857143  0.00000000  0.00000000       0.023
   0.14285714  0.14285714  0.00000000       0.017
   0.28571429  0.14285714  0.00000000       0.070
   0.42857143  0.14285714  0.00000000       0.070
  -0.42857143  0.14285714  0.00000000       0.070
  -0.28571429  0.14285714  0.00000000       0.070
  -0.14285714  0.14285714  0.00000000       0.035
   0.28571429  0.28571429  0.00000000       0.017
   0.42857143  0.28571429  0.00000000       0.070
  -0.42857143  0.28571429  0.00000000       0.070
  -0.28571429  0.28571429  0.00000000       0.035
   0.42857143  0.42857143  0.00000000       0.017
  -0.42857143  0.42857143  0.00000000       0.035
   0.42857143  0.28571429  0.14285714       0.070
  -0.42857143  0.28571429  0.14285714       0.140
  -0.42857143  0.42857143  0.14285714       0.070
  -0.28571429  0.42857143  0.14285714       0.070
 
 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
   0.89172750  0.89172750  0.89172750
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     181
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:     193
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:     205
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:     210
 k-point  5 :   0.1429 0.1429 0.0000  plane waves:     202
 k-point  6 :   0.2857 0.1429 0.0000  plane waves:     204
 k-point  7 :   0.4286 0.1429 0.0000  plane waves:     204
 k-point  8 :  -0.4286 0.1429 0.0000  plane waves:     206
 k-point  9 :  -0.2857 0.1429 0.0000  plane waves:     208
 k-point 10 :  -0.1429 0.1429 0.0000  plane waves:     200
 k-point 11 :   0.2857 0.2857 0.0000  plane waves:     206
 k-point 12 :   0.4286 0.2857 0.0000  plane waves:     208
 k-point 13 :  -0.4286 0.2857 0.0000  plane waves:     210
 k-point 14 :  -0.2857 0.2857 0.0000  plane waves:     208
 k-point 15 :   0.4286 0.4286 0.0000  plane waves:     206
 k-point 16 :  -0.4286 0.4286 0.0000  plane waves:     208
 k-point 17 :   0.4286 0.2857 0.1429  plane waves:     208
 k-point 18 :  -0.4286 0.2857 0.1429  plane waves:     206
 k-point 19 :  -0.4286 0.4286 0.1429  plane waves:     209
 k-point 20 :  -0.2857 0.4286 0.1429  plane waves:     206

 maximum and minimum number of plane-waves per node :        26       15

 maximum number of plane-waves:       210
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    4
   IXMIN=   -4   IYMIN=   -4   IZMIN=   -4

 WARNING: aliasing errors must be expected set NGX to  18 to avoid them
 WARNING: aliasing errors must be expected set NGY to  18 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  18 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    30277. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :         28. kBytes
   fftplans  :         85. kBytes
   grid      :        123. kBytes
   one-center:          3. kBytes
   wavefun   :         38. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 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          283 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.789
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0021


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


    POTLOK:  cpu time    0.0020: real time    0.0020
    SETDIJ:  cpu time    0.0000: real time    0.0003
     EDDAV:  cpu time    0.0210: real time    0.0212
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0270: real time    0.0297

 eigenvalue-minimisations  :   328
 total energy-change (2. order) :-0.5439604E+01  (-0.4334904E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -17.61651714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.40453941
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000063
  eigenvalues    EBANDS =        10.64259940
  atomic energy  EATOM  =       294.25444774
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.43960440 eV

  energy without entropy =       -5.43960377  energy(sigma->0) =       -5.43960408


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




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


     EDDAV:  cpu time    0.0330: real time    0.0327
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0350: real time    0.0377

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1330508E+02  (-0.1330507E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -17.61651714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.40453941
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.66248187
  atomic energy  EATOM  =       294.25444774
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.74468504 eV

  energy without entropy =      -18.74468504  energy(sigma->0) =      -18.74468504


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




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


     EDDAV:  cpu time    0.0200: real time    0.0202
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0220: real time    0.0254

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.7531684E-01  (-0.7531684E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -17.61651714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.40453941
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.73779871
  atomic energy  EATOM  =       294.25444774
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.82000188 eV

  energy without entropy =      -18.82000188  energy(sigma->0) =      -18.82000188


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




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


     EDDAV:  cpu time    0.0230: real time    0.0229
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0230: real time    0.0281

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6905922E-04  (-0.6905922E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -17.61651714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.40453941
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.73786777
  atomic energy  EATOM  =       294.25444774
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.82007093 eV

  energy without entropy =      -18.82007093  energy(sigma->0) =      -18.82007093


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




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


     EDDAV:  cpu time    0.0180: real time    0.0188
       DOS:  cpu time    0.0010: real time    0.0001
    CHARGE:  cpu time    0.0040: real time    0.0046
    MIXING:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0240: real time    0.0300

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.4241758E-07  (-0.4241759E-07)
 number of electron       7.9999995 magnetization 
 augmentation part        0.1973274 magnetization 

 Broyden mixing:
  rms(total) = 0.56049E+00    rms(broyden)= 0.56046E+00
  rms(prec ) = 0.18503E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -17.61651714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.40453941
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.73786781
  atomic energy  EATOM  =       294.25444774
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.82007098 eV

  energy without entropy =      -18.82007098  energy(sigma->0) =      -18.82007098


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




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


    POTLOK:  cpu time    0.0010: real time    0.0018
    SETDIJ:  cpu time    0.0010: real time    0.0002
    EDDIAG:  cpu time    0.0130: real time    0.0131
  RMM-DIIS:  cpu time    0.0120: real time    0.0121
    ORTHCH:  cpu time    0.0010: real time    0.0007
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0044
    MIXING:  cpu time    0.0010: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0330: real time    0.0388

 eigenvalue-minimisations  :   326
 total energy-change (2. order) : 0.4709405E+00  (-0.2847437E-01)
 number of electron       7.9999995 magnetization 
 augmentation part        0.1935485 magnetization 

 Broyden mixing:
  rms(total) = 0.33902E+00    rms(broyden)= 0.33902E+00
  rms(prec ) = 0.10157E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3734
  2.3734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -21.40780672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.74478019
  PAW double counting   =       383.64239886     -384.88989037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.29280136
  atomic energy  EATOM  =       294.25444774
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.34913050 eV

  energy without entropy =      -18.34913050  energy(sigma->0) =      -18.34913050


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




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


    POTLOK:  cpu time    0.0020: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0110: real time    0.0108
  RMM-DIIS:  cpu time    0.0120: real time    0.0122
    ORTHCH:  cpu time    0.0010: real time    0.0007
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0050: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0310: real time    0.0363

 eigenvalue-minimisations  :   333
 total energy-change (2. order) : 0.1599477E+00  (-0.3766301E-01)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1887057 magnetization 

 Broyden mixing:
  rms(total) = 0.76512E-01    rms(broyden)= 0.76504E-01
  rms(prec ) = 0.11289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2696
  2.0663  2.4728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.37514220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.20149284
  PAW double counting   =       703.30427940     -704.65766975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.06927072
  atomic energy  EATOM  =       294.25444774
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.18918282 eV

  energy without entropy =      -18.18918282  energy(sigma->0) =      -18.18918282


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




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


    POTLOK:  cpu time    0.0020: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0110: real time    0.0107
  RMM-DIIS:  cpu time    0.0130: real time    0.0131
    ORTHCH:  cpu time    0.0000: real time    0.0007
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0044
    MIXING:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0320: real time    0.0374

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.1391003E-02  (-0.2841171E-03)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1881178 magnetization 

 Broyden mixing:
  rms(total) = 0.42569E-02    rms(broyden)= 0.42503E-02
  rms(prec ) = 0.12611E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0214
  1.3414  2.3614  2.3614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.41809312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.21069735
  PAW double counting   =       790.90155588     -792.22498008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.07165998
  atomic energy  EATOM  =       294.25444774
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.19057382 eV

  energy without entropy =      -18.19057382  energy(sigma->0) =      -18.19057382


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




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


    POTLOK:  cpu time    0.0020: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0110: real time    0.0108
  RMM-DIIS:  cpu time    0.0130: real time    0.0127
    ORTHCH:  cpu time    0.0000: real time    0.0007
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0050: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0320: real time    0.0368

 eigenvalue-minimisations  :   346
 total energy-change (2. order) :-0.1733073E-04  (-0.8123294E-05)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1881108 magnetization 

 Broyden mixing:
  rms(total) = 0.27573E-02    rms(broyden)= 0.27570E-02
  rms(prec ) = 0.41133E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1752
  1.0061  2.1789  2.9303  2.5853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.36798409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.20650689
  PAW double counting   =       791.76762932     -793.08733679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.02200734
  atomic energy  EATOM  =       294.25444774
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.19059115 eV

  energy without entropy =      -18.19059115  energy(sigma->0) =      -18.19059115


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




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


    POTLOK:  cpu time    0.0020: real time    0.0017
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0110: real time    0.0106
  RMM-DIIS:  cpu time    0.0120: real time    0.0124
    ORTHCH:  cpu time    0.0010: real time    0.0007
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0310: real time    0.0365

 eigenvalue-minimisations  :   338
 total energy-change (2. order) :-0.1320913E-04  (-0.1251280E-05)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1881090 magnetization 

 Broyden mixing:
  rms(total) = 0.43335E-03    rms(broyden)= 0.43329E-03
  rms(prec ) = 0.45369E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8743
  2.8016  2.5122  2.1482  0.9546  0.9546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.38148914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.20779074
  PAW double counting   =       788.11569069     -789.43550094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.03431810
  atomic energy  EATOM  =       294.25444774
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.19060436 eV

  energy without entropy =      -18.19060436  energy(sigma->0) =      -18.19060436


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




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


    POTLOK:  cpu time    0.0010: real time    0.0017
    SETDIJ:  cpu time    0.0010: real time    0.0002
    EDDIAG:  cpu time    0.0100: real time    0.0107
  RMM-DIIS:  cpu time    0.0080: real time    0.0080
    ORTHCH:  cpu time    0.0010: real time    0.0007
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0210: real time    0.0277

 eigenvalue-minimisations  :   164
 total energy-change (2. order) : 0.2297741E-06  (-0.3462350E-08)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1881090 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.38082581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.20773718
  PAW double counting   =       788.49585295     -789.81558587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.03363124
  atomic energy  EATOM  =       294.25444774
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.19060413 eV

  energy without entropy =      -18.19060413  energy(sigma->0) =      -18.19060413


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4082       2 -45.4082
 
 
 
 E-fermi :   9.9853     XC(G=0): -13.2495     alpha+bet :-17.6678


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7504      2.00000
      2       9.7501      2.00000
      3       9.7501      2.00000
      4       9.7501      2.00000
      5      15.3376      0.00000
      6      15.3376      0.00000
      7      15.3376      0.00000
      8      23.0495      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1864      2.00000
      2       6.7514      2.00000
      3       8.9354      2.00000
      4       8.9354      2.00000
      5      16.4053      0.00000
      6      16.4053      0.00000
      7      16.8509      0.00000
      8      23.5374      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5191      2.00000
      2       1.9234      2.00000
      3       7.7197      2.00000
      4       7.7197      2.00000
      5      17.7891      0.00000
      6      17.7891      0.00000
      7      18.0867      0.00000
      8      24.6619      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9254      2.00000
      2      -2.4647      2.00000
      3       7.0228      2.00000
      4       7.0228      2.00000
      5      18.1798      0.00000
      6      18.1798      0.00000
      7      18.5204      0.00000
      8      25.3799      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9988      2.00000
      2       7.6446      2.00000
      3       7.6446      2.00000
      4       8.0309      2.00000
      5      14.8141      0.00000
      6      18.0744      0.00000
      7      18.0744      0.00000
      8      22.8454      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6992      2.00000
      2       3.7060      2.00000
      3       6.4152      2.00000
      4       7.1345      2.00000
      5      15.6550      0.00000
      6      19.7228      0.00000
      7      19.8239      0.00000
      8      22.1212      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3795      2.00000
      2      -0.7487      2.00000
      3       5.7738      2.00000
      4       5.9347      2.00000
      5      16.8074      0.00000
      6      20.1807      0.00000
      7      20.3303      0.00000
      8      23.4281      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -5.6807      2.00000
      2      -3.0175      2.00000
      3       4.8602      2.00000
      4       6.3198      2.00000
      5      17.4847      0.00000
      6      19.5586      0.00000
      7      20.3897      0.00000
      8      25.3172      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.2539      2.00000
      2       0.7148      2.00000
      3       4.7476      2.00000
      4       7.4222      2.00000
      5      18.2371      0.00000
      6      18.4626      0.00000
      7      19.9865      0.00000
      8      24.1486      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2543      2.00000
      2       4.9968      2.00000
      3       5.8092      2.00000
      4       8.7388      2.00000
      5      16.8466      0.00000
      6      18.1787      0.00000
      7      18.3484      0.00000
      8      23.5040      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.7781      2.00000
      2       4.1009      2.00000
      3       5.0473      2.00000
      4       5.0473      2.00000
      5      14.0129      0.00000
      6      18.8405      0.00000
      7      22.4474      0.00000
      8      22.4474      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8132      2.00000
      2       1.0455      2.00000
      3       3.3900      2.00000
      4       4.4420      2.00000
      5      14.9527      0.00000
      6      18.3936      0.00000
      7      23.6123      0.00000
      8      23.7461      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.3489      2.00000
      2      -1.9413      2.00000
      3       1.5755      2.00000
      4       4.7892      2.00000
      5      15.8236      0.00000
      6      21.9326      0.00000
      7      22.9423      0.00000
      8      24.0149      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.0243      2.00000
      2      -0.0351      2.00000
      3       1.1783      2.00000
      4       5.9708      2.00000
      5      16.9875      0.00000
      6      20.9608      0.00000
      7      23.4606      0.00000
      8      24.0723      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.2225      2.00000
      2      -0.6791      2.00000
      3       3.6124      2.00000
      4       3.6124      2.00000
      5      13.9900      0.00000
      6      15.4259      0.00000
      7      26.0010      0.00000
      8      26.0010      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9453      2.00000
      2      -2.7012      2.00000
      3       1.8655      2.00000
      4       3.7429      2.00000
      5      14.7918      0.00000
      6      16.9051      0.00000
      7      25.6826      0.00000
      8      26.1304      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -8.0647      2.00000
      2       2.2343      2.00000
      3       3.3911      2.00000
      4       6.0504      2.00000
      5      16.7330      0.00000
      6      19.9346      0.00000
      7      21.1241      0.00000
      8      22.4857      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -5.5544      2.00000
      2      -1.2849      2.00000
      3       2.7331      2.00000
      4       4.7570      2.00000
      5      18.1226      0.00000
      6      19.4511      0.00000
      7      22.6721      0.00000
      8      24.0342      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -4.6242      2.00000
      2      -0.6705      2.00000
      3       2.1655      2.00000
      4       2.8258      2.00000
      5      16.7399      0.00000
      6      17.9480      0.00000
      7      23.4525      0.00000
      8      25.4940      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1      -3.2935      2.00000
      2      -1.6240      2.00000
      3       0.5876      2.00000
      4       3.1373      2.00000
      5      17.8902      0.00000
      6      21.5151      0.00000
      7      22.5381      0.00000
      8      23.3790      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
  9.432  12.525  -0.000  -0.000  -0.000   0.000   0.000   0.000
 12.525  16.631  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -3.664   0.000   0.000   7.177  -0.000  -0.000
 -0.000  -0.000   0.000  -3.664   0.000  -0.000   7.177  -0.000
 -0.000  -0.000   0.000   0.000  -3.664  -0.000  -0.000   7.177
  0.000   0.000   7.177  -0.000  -0.000 -16.154   0.000   0.000
  0.000   0.000  -0.000   7.177  -0.000   0.000 -16.154   0.000
  0.000   0.000  -0.000  -0.000   7.177   0.000   0.000 -16.154
 total augmentation occupancy for first ion, spin component:           1
  7.676  -3.418   0.000   0.000   0.000   0.000   0.000   0.000
 -3.418   1.604   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.588   0.000   0.000   0.137   0.000   0.000
  0.000   0.000   0.000   1.588  -0.000   0.000   0.137   0.000
  0.000   0.000   0.000   0.000   1.588   0.000  -0.000   0.137
  0.000   0.000   0.137   0.000   0.000   0.013   0.000   0.000
  0.000   0.000  -0.000   0.137  -0.000  -0.000   0.013   0.000
  0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.013


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.833   1.753   0.000   2.585
  2        0.833   1.753   0.000   2.585
------------------------------------------------
tot        1.665   3.505   0.000   5.171
 
    CHARGE:  cpu time    0.0040: real time    0.0042
    FORLOC:  cpu time    0.0000: real time    0.0003
    FORNL :  cpu time    0.0020: real time    0.0018
    STRESS:  cpu time    0.0060: real time    0.0052
    FORCOR:  cpu time    0.0010: real time    0.0017
    FORHAR:  cpu time    0.0010: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0003
    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    28.96235    28.96235    28.96235
  Ewald    -115.98279  -115.98279  -115.98279    -0.00000     0.00000    -0.00000
  Hartree     8.79364     8.79364     8.79364     0.00000     0.00000     0.00000
  E(xc)     -30.43912   -30.43912   -30.43912     0.00000     0.00000     0.00000
  Local     -11.32788   -11.32788   -11.32788     0.00002     0.00002     0.00002
  n-local    -7.14635    -6.57435    -7.82124    -0.58676     0.10291    -0.07053
  augment    -0.71792    -0.71792    -0.71792    -0.00002    -0.00002    -0.00002
  Kinetic   129.68170   124.50893   129.08763     4.96290    -1.38954     1.67081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13295    -0.13295    -0.13295     0.00000     0.00000     0.00000
  in kB     -18.77469   -18.77469   -18.77469     0.00000     0.00000     0.00000
  external pressure =      -18.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       11.35
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.783455000  1.783455000    -0.280354705  0.280354705  0.280354705
     1.783455000  0.000000000  1.783455000     0.280354705 -0.280354705  0.280354705
     1.783455000  1.783455000  0.000000000     0.280354705  0.280354705 -0.280354705

  length of vectors
     2.522186249  2.522186249  2.522186249     0.485588593  0.485588593  0.485588593


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.448E-06 -.448E-06 -.114E-06   0.751E-14 -.330E-14 -.766E-15   0.416E-16 0.902E-16 0.104E-15   -.105E-07 -.105E-07 -.105E-07
   0.448E-06 0.448E-06 0.114E-06   -.693E-14 0.357E-14 0.168E-14   -.555E-16 -.902E-16 -.111E-15   0.105E-07 0.105E-07 0.105E-07
 -----------------------------------------------------------------------------------------------
   0.230E-13 0.229E-13 0.571E-13   0.582E-15 0.268E-15 0.914E-15   -.139E-16 0.000E+00 -.694E-17   -.391E-14 -.785E-14 0.366E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      0.89173      0.89173      0.89173         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  =       -18.19060413 eV

  energy  without entropy=      -18.19060413  energy(sigma->0) =      -18.19060413
 


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


    POTLOK:  cpu time    0.0030: real time    0.0031


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


     LOOP+:  cpu time    0.3330: real time    0.4015
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.833   1.753   0.000   2.585
  2        0.833   1.753   0.000   2.585
------------------------------------------------
tot        1.665   3.505   0.000   5.171
 

 total amount of memory used by VASP on root node    30277. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :         28. kBytes
   fftplans  :         85. kBytes
   grid      :        123. kBytes
   one-center:          3. kBytes
   wavefun   :         38. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.277
                            User time (sec):        1.064
                          System time (sec):        0.213
                         Elapsed time (sec):        2.794
  
                   Maximum memory used (kb):      147084.
                   Average memory used (kb):           0.
  
                          Minor page faults:        25898
                          Major page faults:            0
                 Voluntary context switches:         2155
