 vasp.5.4.1 24Jun15 (build Jul 10 2015 19:11:35) complex                        
  
 executed on           IFC91_ompi date 2016.11.10  01:14:05
 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=    0.0076 (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     28 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333     96.000000
  0.250000  0.083333  0.083333    288.000000
  0.416667  0.083333  0.083333    288.000000
 -0.416667  0.083333  0.083333    288.000000
 -0.250000  0.083333  0.083333    288.000000
 -0.083333  0.083333  0.083333    288.000000
  0.250000  0.250000  0.083333    288.000000
  0.416667  0.250000  0.083333    576.000000
 -0.416667  0.250000  0.083333    576.000000
 -0.250000  0.250000  0.083333    576.000000
 -0.083333  0.250000  0.083333    576.000000
  0.416667  0.416667  0.083333    288.000000
 -0.416667  0.416667  0.083333    576.000000
 -0.250000  0.416667  0.083333    576.000000
 -0.083333  0.416667  0.083333    576.000000
 -0.416667 -0.416667  0.083333    288.000000
 -0.250000 -0.416667  0.083333    576.000000
 -0.250000 -0.250000  0.083333    288.000000
  0.250000  0.250000  0.250000     96.000000
  0.416667  0.250000  0.250000    288.000000
 -0.416667  0.250000  0.250000    288.000000
 -0.250000  0.250000  0.250000    288.000000
  0.416667  0.416667  0.250000    288.000000
 -0.416667  0.416667  0.250000    576.000000
 -0.250000  0.416667  0.250000    576.000000
 -0.416667 -0.416667  0.250000    288.000000
  0.416667  0.416667  0.416667     96.000000
 -0.416667  0.416667  0.416667    288.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.023363  0.023363  0.023363     96.000000
 -0.023363  0.070089  0.070089    288.000000
 -0.070089  0.116814  0.116814    288.000000
  0.163540 -0.116814 -0.116814    288.000000
  0.116814 -0.070089 -0.070089    288.000000
  0.070089 -0.023363 -0.023363    288.000000
  0.023363  0.023363  0.116814    288.000000
 -0.023363  0.070089  0.163540    576.000000
  0.210266 -0.163540 -0.070089    576.000000
  0.163540 -0.116814 -0.023363    576.000000
  0.116814 -0.070089  0.023363    576.000000
  0.023363  0.023363  0.210266    288.000000
  0.256992 -0.210266 -0.023363    576.000000
  0.210266 -0.163540  0.023363    576.000000
  0.163540 -0.116814  0.070089    576.000000
  0.023363  0.023363 -0.256992    288.000000
 -0.023363  0.070089 -0.210266    576.000000
  0.023363  0.023363 -0.163540    288.000000
  0.070089  0.070089  0.070089     96.000000
  0.023363  0.116814  0.116814    288.000000
  0.256992 -0.116814 -0.116814    288.000000
  0.210266 -0.070089 -0.070089    288.000000
  0.070089  0.070089  0.163540    288.000000
  0.303718 -0.163540 -0.070089    576.000000
  0.256992 -0.116814 -0.023363    576.000000
  0.070089  0.070089 -0.303718    288.000000
  0.116814  0.116814  0.116814     96.000000
  0.350443 -0.116814 -0.116814    288.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     28   k-points in BZ     NKDIM =     28   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 =   5832
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6265
   dimension x,y,z NGX =    18 NGY =   18 NGZ =   18
   dimension x,y,z NGXF=    36 NGYF=   36 NGZF=   36
   support grid    NGXF=    36 NGYF=   36 NGZF=   36
   ions per type =               2
 NGX,Y,Z   is equivalent  to a cutoff of  11.86, 11.86, 11.86 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  23.73, 23.73, 23.73 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    18 NGY =   18 NGZ =   18
 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  =  500.0 eV  36.75 Ry    6.06 a.u.   4.60  4.60  4.60*2*pi/ulx,y,z
   ENINI  =  500.0     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  :      500.00
  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                            
   0.02336289  0.02336289  0.02336289       0.009
  -0.02336289  0.07008868  0.07008868       0.028
  -0.07008868  0.11681446  0.11681446       0.028
   0.16354024 -0.11681446 -0.11681446       0.028
   0.11681446 -0.07008868 -0.07008868       0.028
   0.07008868 -0.02336289 -0.02336289       0.028
   0.02336289  0.02336289  0.11681446       0.028
  -0.02336289  0.07008868  0.16354024       0.056
   0.21026603 -0.16354024 -0.07008868       0.056
   0.16354024 -0.11681446 -0.02336289       0.056
   0.11681446 -0.07008868  0.02336289       0.056
   0.02336289  0.02336289  0.21026603       0.028
   0.25699181 -0.21026603 -0.02336289       0.056
   0.21026603 -0.16354024  0.02336289       0.056
   0.16354024 -0.11681446  0.07008868       0.056
   0.02336289  0.02336289 -0.25699181       0.028
  -0.02336289  0.07008868 -0.21026603       0.056
   0.02336289  0.02336289 -0.16354024       0.028
   0.07008868  0.07008868  0.07008868       0.009
   0.02336289  0.11681446  0.11681446       0.028
   0.25699181 -0.11681446 -0.11681446       0.028
   0.21026603 -0.07008868 -0.07008868       0.028
   0.07008868  0.07008868  0.16354024       0.028
   0.30371760 -0.16354024 -0.07008868       0.056
   0.25699181 -0.11681446 -0.02336289       0.056
   0.07008868  0.07008868 -0.30371760       0.028
   0.11681446  0.11681446  0.11681446       0.009
   0.35044338 -0.11681446 -0.11681446       0.028
 
 k-points in reciprocal lattice and weights: Auto k-point                            
   0.08333333  0.08333333  0.08333333       0.009
   0.25000000  0.08333333  0.08333333       0.028
   0.41666667  0.08333333  0.08333333       0.028
  -0.41666667  0.08333333  0.08333333       0.028
  -0.25000000  0.08333333  0.08333333       0.028
  -0.08333333  0.08333333  0.08333333       0.028
   0.25000000  0.25000000  0.08333333       0.028
   0.41666667  0.25000000  0.08333333       0.056
  -0.41666667  0.25000000  0.08333333       0.056
  -0.25000000  0.25000000  0.08333333       0.056
  -0.08333333  0.25000000  0.08333333       0.056
   0.41666667  0.41666667  0.08333333       0.028
  -0.41666667  0.41666667  0.08333333       0.056
  -0.25000000  0.41666667  0.08333333       0.056
  -0.08333333  0.41666667  0.08333333       0.056
  -0.41666667 -0.41666667  0.08333333       0.028
  -0.25000000 -0.41666667  0.08333333       0.056
  -0.25000000 -0.25000000  0.08333333       0.028
   0.25000000  0.25000000  0.25000000       0.009
   0.41666667  0.25000000  0.25000000       0.028
  -0.41666667  0.25000000  0.25000000       0.028
  -0.25000000  0.25000000  0.25000000       0.028
   0.41666667  0.41666667  0.25000000       0.028
  -0.41666667  0.41666667  0.25000000       0.056
  -0.25000000  0.41666667  0.25000000       0.056
  -0.41666667 -0.41666667  0.25000000       0.028
   0.41666667  0.41666667  0.41666667       0.009
  -0.41666667  0.41666667  0.41666667       0.028
 
 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 :   0.0833 0.0833 0.0833  plane waves:     292
 k-point  2 :   0.2500 0.0833 0.0833  plane waves:     292
 k-point  3 :   0.4167 0.0833 0.0833  plane waves:     290
 k-point  4 :  -0.4167 0.0833 0.0833  plane waves:     281
 k-point  5 :  -0.2500 0.0833 0.0833  plane waves:     294
 k-point  6 :  -0.0833 0.0833 0.0833  plane waves:     295
 k-point  7 :   0.2500 0.2500 0.0833  plane waves:     297
 k-point  8 :   0.4167 0.2500 0.0833  plane waves:     289
 k-point  9 :  -0.4167 0.2500 0.0833  plane waves:     286
 k-point 10 :  -0.2500 0.2500 0.0833  plane waves:     287
 k-point 11 :  -0.0833 0.2500 0.0833  plane waves:     292
 k-point 12 :   0.4167 0.4167 0.0833  plane waves:     289
 k-point 13 :  -0.4167 0.4167 0.0833  plane waves:     285
 k-point 14 :  -0.2500 0.4167 0.0833  plane waves:     282
 k-point 15 :  -0.0833 0.4167 0.0833  plane waves:     287
 k-point 16 :  -0.4167-0.4167 0.0833  plane waves:     291
 k-point 17 :  -0.2500-0.4167 0.0833  plane waves:     289
 k-point 18 :  -0.2500-0.2500 0.0833  plane waves:     296
 k-point 19 :   0.2500 0.2500 0.2500  plane waves:     296
 k-point 20 :   0.4167 0.2500 0.2500  plane waves:     292
 k-point 21 :  -0.4167 0.2500 0.2500  plane waves:     287
 k-point 22 :  -0.2500 0.2500 0.2500  plane waves:     290
 k-point 23 :   0.4167 0.4167 0.2500  plane waves:     284
 k-point 24 :  -0.4167 0.4167 0.2500  plane waves:     285
 k-point 25 :  -0.2500 0.4167 0.2500  plane waves:     283
 k-point 26 :  -0.4167-0.4167 0.2500  plane waves:     282
 k-point 27 :   0.4167 0.4167 0.4167  plane waves:     281
 k-point 28 :  -0.4167 0.4167 0.4167  plane waves:     290

 maximum and minimum number of plane-waves per node :        36       21

 maximum number of plane-waves:       297
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    4   IZMAX=    4
   IXMIN=   -4   IYMIN=   -5   IZMIN=   -5

 WARNING: aliasing errors must be expected set NGX to  20 to avoid them
 WARNING: aliasing errors must be expected set NGY to  20 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  20 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    30409. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :         65. kBytes
   fftplans  :        108. kBytes
   grid      :        155. kBytes
   one-center:          3. kBytes
   wavefun   :         78. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 36   NGY  = 36   NGZ  = 36)
  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          361 (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    0.0030: real time    0.0022


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


    POTLOK:  cpu time    0.0030: real time    0.0025
    SETDIJ:  cpu time    0.0000: real time    0.0004
     EDDAV:  cpu time    0.0310: real time    0.0312
       DOS:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0370: real time    0.0405

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1661305E+01  (-0.4840383E+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  =        27.40453804
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00104190
  eigenvalues    EBANDS =        14.37954574
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.66130509 eV

  energy without entropy =       -1.66026319  energy(sigma->0) =       -1.66078414


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




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


     EDDAV:  cpu time    0.0440: real time    0.0445
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0450: real time    0.0492

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1706311E+02  (-0.1624887E+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  =        27.40453804
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.68460230
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.72441123 eV

  energy without entropy =      -18.72441123  energy(sigma->0) =      -18.72441123


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




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


     EDDAV:  cpu time    0.0280: real time    0.0275
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0280: real time    0.0327

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9955503E-01  (-0.9955503E-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  =        27.40453804
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.78415733
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.82396627 eV

  energy without entropy =      -18.82396627  energy(sigma->0) =      -18.82396627


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




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


     EDDAV:  cpu time    0.0370: real time    0.0374
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0380: real time    0.0427

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.1510040E-03  (-0.1510040E-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  =        27.40453804
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.78430833
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.82411727 eV

  energy without entropy =      -18.82411727  energy(sigma->0) =      -18.82411727


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




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


     EDDAV:  cpu time    0.0290: real time    0.0293
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0060: real time    0.0060
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.0380: real time    0.0419

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5324091E-07  (-0.5324093E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.1999356 magnetization 

 Broyden mixing:
  rms(total) = 0.55670E+00    rms(broyden)= 0.55663E+00
  rms(prec ) = 0.18566E+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  =        27.40453804
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.78430839
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.82411732 eV

  energy without entropy =      -18.82411732  energy(sigma->0) =      -18.82411732


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




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


    POTLOK:  cpu time    0.0030: real time    0.0022
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0180: real time    0.0179
  RMM-DIIS:  cpu time    0.0190: real time    0.0192
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0060: real time    0.0060
    MIXING:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.0480: real time    0.0560

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.4790827E+00  (-0.2963830E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.1958538 magnetization 

 Broyden mixing:
  rms(total) = 0.33497E+00    rms(broyden)= 0.33497E+00
  rms(prec ) = 0.10163E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3548
  2.3548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -21.43055613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.74569478
  PAW double counting   =       378.31573892     -379.57428728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.28739331
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.34503462 eV

  energy without entropy =      -18.34503462  energy(sigma->0) =      -18.34503462


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




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


    POTLOK:  cpu time    0.0020: real time    0.0022
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0160: real time    0.0157
  RMM-DIIS:  cpu time    0.0190: real time    0.0195
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0060: real time    0.0060
    MIXING:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.0460: real time    0.0514

 eigenvalue-minimisations  :   470
 total energy-change (2. order) : 0.1609592E+00  (-0.3880324E-01)
 number of electron       8.0000003 magnetization 
 augmentation part        0.1906771 magnetization 

 Broyden mixing:
  rms(total) = 0.75582E-01    rms(broyden)= 0.75570E-01
  rms(prec ) = 0.11347E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2696
  2.0644  2.4747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.39803955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.20092372
  PAW double counting   =       684.80112471     -686.17639698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.07733091
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.18407540 eV

  energy without entropy =      -18.18407540  energy(sigma->0) =      -18.18407540


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




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


    POTLOK:  cpu time    0.0020: real time    0.0022
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0160: real time    0.0157
  RMM-DIIS:  cpu time    0.0210: real time    0.0207
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0060: real time    0.0059
    MIXING:  cpu time    0.0000: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0460: real time    0.0525

 eigenvalue-minimisations  :   499
 total energy-change (2. order) :-0.1366775E-02  (-0.2934466E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.1900623 magnetization 

 Broyden mixing:
  rms(total) = 0.42676E-02    rms(broyden)= 0.42577E-02
  rms(prec ) = 0.12639E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0095
  1.3249  2.3519  2.3519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.44370970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.21045670
  PAW double counting   =       770.64743170     -771.99162674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.08102409
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.18544218 eV

  energy without entropy =      -18.18544218  energy(sigma->0) =      -18.18544218


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




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


    POTLOK:  cpu time    0.0030: real time    0.0022
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0160: real time    0.0157
  RMM-DIIS:  cpu time    0.0200: real time    0.0207
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0050: real time    0.0059
    MIXING:  cpu time    0.0010: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0480: real time    0.0526

 eigenvalue-minimisations  :   501
 total energy-change (2. order) :-0.1576581E-04  (-0.8413282E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.1900565 magnetization 

 Broyden mixing:
  rms(total) = 0.28085E-02    rms(broyden)= 0.28082E-02
  rms(prec ) = 0.41286E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1673
  1.0046  2.1719  2.9065  2.5863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.39388718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.20631059
  PAW double counting   =       771.41085283     -772.75115860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.03144264
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.18545794 eV

  energy without entropy =      -18.18545794  energy(sigma->0) =      -18.18545794


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




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


    POTLOK:  cpu time    0.0020: real time    0.0022
    SETDIJ:  cpu time    0.0010: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0157
  RMM-DIIS:  cpu time    0.0200: real time    0.0201
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0050: real time    0.0059
    MIXING:  cpu time    0.0010: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0460: real time    0.0521

 eigenvalue-minimisations  :   486
 total energy-change (2. order) :-0.1302575E-04  (-0.1215598E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.1900547 magnetization 

 Broyden mixing:
  rms(total) = 0.42415E-03    rms(broyden)= 0.42406E-03
  rms(prec ) = 0.43841E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8705
  2.7951  2.5117  2.1437  0.9508  0.9508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.40689471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.20755609
  PAW double counting   =       767.75926274     -769.09963213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.04325526
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.18547097 eV

  energy without entropy =      -18.18547097  energy(sigma->0) =      -18.18547097


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




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


    POTLOK:  cpu time    0.0020: real time    0.0022
    SETDIJ:  cpu time    0.0010: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0155
  RMM-DIIS:  cpu time    0.0150: real time    0.0145
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0340: real time    0.0397

 eigenvalue-minimisations  :   260
 total energy-change (2. order) : 0.2318999E-06  (-0.3248939E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.1900547 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.96234581
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.40634857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.20751250
  PAW double counting   =       768.12291325     -769.46321161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.04268192
  atomic energy  EATOM  =       294.29684335
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.18547073 eV

  energy without entropy =      -18.18547073  energy(sigma->0) =      -18.18547073


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.3837       2 -45.3837
 
 
 
 E-fermi :   9.6639     XC(G=0): -13.2502     alpha+bet :-17.6678


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -11.5549      2.00000
      2       8.5023      2.00000
      3       9.4058      2.00000
      4       9.4058      2.00000
      5      15.7412      0.00000
      6      15.7412      0.00000
      7      16.0326      0.00000
      8      23.2226      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.5358      2.00000
      2       5.0706      2.00000
      3       7.0469      2.00000
      4       8.8433      2.00000
      5      16.6066      0.00000
      6      17.7356      0.00000
      7      17.8758      0.00000
      8      23.6684      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -8.0652      2.00000
      2      -0.3856      2.00000
      3       6.1243      2.00000
      4       7.3969      2.00000
      5      18.1273      0.00000
      6      18.3173      0.00000
      7      19.0111      0.00000
      8      24.8215      0.00000

 k-point     4 :      -0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -6.0166      2.00000
      2      -3.2558      2.00000
      3       6.2812      2.00000
      4       6.5803      2.00000
      5      17.7950      0.00000
      6      18.8216      0.00000
      7      19.2347      0.00000
      8      25.3236      0.00000

 k-point     5 :      -0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -9.0351      2.00000
      2       1.3724      2.00000
      3       6.7894      2.00000
      4       7.3733      2.00000
      5      17.0452      0.00000
      6      18.9002      0.00000
      7      18.9703      0.00000
      8      23.9527      0.00000

 k-point     6 :      -0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -11.0437      2.00000
      2       6.8341      2.00000
      3       8.0154      2.00000
      4       8.7840      2.00000
      5      15.4166      0.00000
      6      17.5216      0.00000
      7      17.5379      0.00000
      8      23.2514      0.00000

 k-point     7 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1     -10.0292      2.00000
      2       5.0680      2.00000
      3       6.4056      2.00000
      4       7.0599      2.00000
      5      14.9167      0.00000
      6      19.8433      0.00000
      7      19.8920      0.00000
      8      21.6424      0.00000

 k-point     8 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -8.0459      2.00000
      2       1.8444      2.00000
      3       4.1467      2.00000
      4       5.7629      2.00000
      5      16.1266      0.00000
      6      20.3507      0.00000
      7      20.9687      0.00000
      8      22.3826      0.00000

 k-point     9 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -5.1048      2.00000
      2      -2.3939      2.00000
      3       3.3462      2.00000
      4       5.0526      2.00000
      5      17.2569      0.00000
      6      20.0891      0.00000
      7      22.7567      0.00000
      8      23.9991      0.00000

 k-point    10 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -7.1015      2.00000
      2       0.3239      2.00000
      3       2.9380      2.00000
      4       6.1820      2.00000
      5      18.3076      0.00000
      6      18.8152      0.00000
      7      22.2441      0.00000
      8      23.2453      0.00000

 k-point    11 :      -0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.5293      2.00000
      2       3.3472      2.00000
      3       5.5510      2.00000
      4       7.7248      2.00000
      5      16.5152      0.00000
      6      19.0028      0.00000
      7      19.8040      0.00000
      8      22.7415      0.00000

 k-point    12 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.5785      2.00000
      2       1.0441      2.00000
      3       3.5145      2.00000
      4       4.0901      2.00000
      5      14.3334      0.00000
      6      16.9641      0.00000
      7      24.5495      0.00000
      8      24.6089      0.00000

 k-point    13 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.8816      2.00000
      2      -1.5027      2.00000
      3       1.7120      2.00000
      4       3.3165      2.00000
      5      15.7869      0.00000
      6      17.8374      0.00000
      7      24.5371      0.00000
      8      25.5782      0.00000

 k-point    14 :      -0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -4.2630      2.00000
      2      -1.6619      2.00000
      3       1.1007      2.00000
      4       4.5173      2.00000
      5      16.9324      0.00000
      6      21.6052      0.00000
      7      23.3497      0.00000
      8      24.0527      0.00000

 k-point    15 :      -0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.6778      2.00000
      2      -1.7218      2.00000
      3       5.0258      2.00000
      4       6.3186      2.00000
      5      17.7845      0.00000
      6      18.8387      0.00000
      7      20.7574      0.00000
      8      24.5172      0.00000

 k-point    16 :      -0.4167   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -4.2386      2.00000
      2      -1.6217      2.00000
      3       2.8792      2.00000
      4       3.5999      2.00000
      5      14.4995      0.00000
      6      15.6304      0.00000
      7      26.0100      0.00000
      8      26.1478      0.00000

 k-point    17 :      -0.2500   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.1307      2.00000
      2       0.4214      2.00000
      3       2.7499      2.00000
      4       4.0302      2.00000
      5      15.8659      0.00000
      6      18.7982      0.00000
      7      22.7267      0.00000
      8      24.5998      0.00000

 k-point    18 :      -0.2500   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -8.5294      2.00000
      2       3.3009      2.00000
      3       4.9887      2.00000
      4       5.0462      2.00000
      5      14.4974      0.00000
      6      19.0776      0.00000
      7      22.3299      0.00000
      8      22.3372      0.00000

 k-point    19 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -10.0319      2.00000
      2       3.1376      2.00000
      3       7.9827      2.00000
      4       7.9827      2.00000
      5      17.5170      0.00000
      6      17.5170      0.00000
      7      17.8724      0.00000
      8      24.3632      0.00000

 k-point    20 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -8.5422      2.00000
      2       1.6947      2.00000
      3       4.1879      2.00000
      4       7.5599      2.00000
      5      18.2547      0.00000
      6      18.3951      0.00000
      7      20.2293      0.00000
      8      23.6833      0.00000

 k-point    21 :      -0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7647      2.00000
      2      -0.9199      2.00000
      3       1.8334      2.00000
      4       5.8813      2.00000
      5      16.9137      0.00000
      6      20.9886      0.00000
      7      22.9199      0.00000
      8      24.5995      0.00000

 k-point    22 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7252      2.00000
      2      -1.0561      2.00000
      3       2.9889      2.00000
      4       4.8524      2.00000
      5      15.8062      0.00000
      6      21.1620      0.00000
      7      22.5377      0.00000
      8      23.0542      0.00000

 k-point    23 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -7.5750      2.00000
      2      -0.0440      2.00000
      3       5.4586      2.00000
      4       5.6757      2.00000
      5      16.4045      0.00000
      6      20.7200      0.00000
      7      20.8401      0.00000
      8      22.4161      0.00000

 k-point    24 :      -0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -5.2887      2.00000
      2      -0.7077      2.00000
      3       1.9344      2.00000
      4       4.1344      2.00000
      5      18.3967      0.00000
      6      19.6595      0.00000
      7      21.9291      0.00000
      8      24.5181      0.00000

 k-point    25 :      -0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -3.3639      2.00000
      2      -1.5775      2.00000
      3       1.0619      2.00000
      4       2.6465      2.00000
      5      18.3342      0.00000
      6      20.5414      0.00000
      7      22.1316      0.00000
      8      23.9114      0.00000

 k-point    26 :      -0.4167   -0.4167    0.2500
  band No.  band energies     occupation 
      1      -3.7629      2.00000
      2      -1.7671      2.00000
      3       0.8143      2.00000
      4       4.4203      2.00000
      5      15.4513      0.00000
      6      20.5487      0.00000
      7      23.8876      0.00000
      8      24.9739      0.00000

 k-point    27 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -7.1533      2.00000
      2      -2.1458      2.00000
      3       7.0502      2.00000
      4       7.0502      2.00000
      5      18.1644      0.00000
      6      18.1644      0.00000
      7      18.5093      0.00000
      8      25.3333      0.00000

 k-point    28 :      -0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -5.5645      2.00000
      2      -2.7981      2.00000
      3       4.2548      2.00000
      4       6.1410      2.00000
      5      17.2637      0.00000
      6      19.9588      0.00000
      7      20.9322      0.00000
      8      25.1703      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
  9.434  12.527   0.000   0.000   0.000  -0.000  -0.000  -0.000
 12.527  16.634   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -3.661   0.000   0.000   7.171  -0.000  -0.000
  0.000   0.000   0.000  -3.661   0.000  -0.000   7.171  -0.000
  0.000   0.000   0.000   0.000  -3.661  -0.000  -0.000   7.171
 -0.000  -0.000   7.171  -0.000  -0.000 -16.141   0.000   0.000
 -0.000  -0.000  -0.000   7.171  -0.000   0.000 -16.141   0.000
 -0.000  -0.000  -0.000  -0.000   7.171   0.000   0.000 -16.141
 total augmentation occupancy for first ion, spin component:           1
  7.489  -3.313   0.000   0.000   0.000   0.000   0.000   0.000
 -3.313   1.550   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.565   0.000   0.000   0.129   0.000   0.000
  0.000   0.000   0.000   1.565   0.000   0.000   0.129  -0.000
  0.000   0.000   0.000   0.000   1.565  -0.000   0.000   0.129
  0.000   0.000   0.129  -0.000   0.000   0.012   0.000   0.000
  0.000   0.000   0.000   0.129   0.000   0.000   0.012   0.000
  0.000   0.000  -0.000  -0.000   0.129   0.000   0.000   0.012


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.830   1.748   0.000   2.577
  2        0.830   1.748   0.000   2.577
------------------------------------------------
tot        1.660   3.495   0.000   5.155
 
    CHARGE:  cpu time    0.0060: real time    0.0059
    FORLOC:  cpu time    0.0000: real time    0.0001
    FORNL :  cpu time    0.0020: real time    0.0027
    STRESS:  cpu time    0.0070: real time    0.0075
    FORCOR:  cpu time    0.0020: real time    0.0022
    FORHAR:  cpu time    0.0010: real time    0.0007
    MIXING:  cpu time    0.0000: real time    0.0003
    OFIELD:  cpu time    0.0010: 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     8.80217     8.80217     8.80217     0.00000     0.00000     0.00000
  E(xc)     -30.43751   -30.43751   -30.43751     0.00000     0.00000     0.00000
  Local     -11.00223   -11.00223   -11.00223     0.00001     0.00001     0.00001
  n-local    -7.42362    -6.54444    -7.67911    -0.14883     0.17862    -0.01200
  augment    -0.72498    -0.72498    -0.72498    -0.00001    -0.00001    -0.00001
  Kinetic   130.48367   123.95703   128.88060     1.09351    -1.31391     0.10124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.17505     0.17505     0.17505     0.00000     0.00000     0.00000
  in kB      24.72102    24.72102    24.72102     0.00000     0.00000     0.00000
  external pressure =       24.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  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
 -----------------------------------------------------------------------------------------------
   0.111E-06 0.111E-06 -.559E-07   0.751E-14 -.330E-14 -.766E-15   0.243E-16 0.278E-16 0.299E-16   -.127E-07 -.127E-07 -.127E-07
   -.111E-06 -.111E-06 0.559E-07   -.693E-14 0.357E-14 0.168E-14   -.243E-16 -.278E-16 -.308E-16   0.127E-07 0.127E-07 0.127E-07
 -----------------------------------------------------------------------------------------------
   -.285E-13 -.286E-13 -.435E-13   0.582E-15 0.268E-15 0.914E-15   0.000E+00 0.000E+00 -.867E-18   -.582E-14 -.571E-14 0.593E-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  =       -18.18547073 eV

  energy  without entropy=      -18.18547073  energy(sigma->0) =      -18.18547073
 


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


    POTLOK:  cpu time    0.0030: real time    0.0036


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


     LOOP+:  cpu time    0.4839: real time    0.5546
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.830   1.748   0.000   2.577
  2        0.830   1.748   0.000   2.577
------------------------------------------------
tot        1.660   3.495   0.000   5.155
 

 total amount of memory used by VASP on root node    30409. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :         65. kBytes
   fftplans  :        108. kBytes
   grid      :        155. kBytes
   one-center:          3. kBytes
   wavefun   :         78. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.508
                            User time (sec):        1.276
                          System time (sec):        0.232
                         Elapsed time (sec):        2.977
  
                   Maximum memory used (kb):      147088.
                   Average memory used (kb):           0.
  
                          Minor page faults:        26666
                          Major page faults:            0
                 Voluntary context switches:         2209
