 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Mar 14 2021 04:18:29) complex          
  
 executed on             LinuxIFC date 2021.03.14  05:39:34
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    1 groups


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


 INCAR:
 POTCAR:    PAW Si_d_GW 07Feb2008                 
 POTCAR:    PAW Si_d_GW 07Feb2008                 
   VRHFIN =Si: s2p2                                                             
   LEXCH  = CA                                                                  
   EATOM  =   103.4324 eV,    7.6021 Ry                                         
                                                                                
   TITEL  = PAW Si_d_GW 07Feb2008                                               
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.704; ENMIN  =  184.278 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  412.952                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.950    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   RDEPT  =    2.000    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    7 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1775.8314   2.0000                                         
     2  0  0.50      -138.5880   2.0000                                         
     2  1  1.50       -95.5692   6.0000                                         
     3  0  0.50       -10.8763   2.0000                                         
     3  1  0.50        -4.1699   2.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
     4  3  2.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -10.8763219     23  1.500                                             
     0     95.2407820     23  1.900                                             
     1     -4.1698617     23  1.900                                             
     1     47.6203910     23  1.900                                             
     2     -8.1634956     23  1.900                                             
     2     81.6349560     23  1.900                                             
     3     27.2116520     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
  PAW Si_d_GW 07Feb2008                 :
 energy of atom  1       EATOM= -103.4324
 kinetic energy error for atom=    0.0187 (will be added to EATOM!!)
 
 
 POSCAR: ystem Si                                
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        2
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.35   2 2.35   2 2.35   2 2.35
   2  0.250  0.250  0.250-   1 2.35   1 2.35   1 2.35   1 2.35
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4300000000
  
  Lattice vectors:
  
 A1 = (   2.7150000000,   2.7150000000,   0.0000000000)
 A2 = (   0.0000000000,   2.7150000000,   2.7150000000)
 A3 = (   2.7150000000,   0.0000000000,   2.7150000000)


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

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


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


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


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

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


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


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


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

 
 
 KPOINTS: 4x4x4                                   

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    8     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
    9     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   10    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   13     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   14     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   15     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   16    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   18    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   19     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   20     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   21     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   22    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   25    -1.000000     0.000001     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   26    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   27    -1.000000   120.000000     0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   28     1.000000    90.000000     0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.707107     0.707107     0.000000     0.250000     0.250000     0.250000
   30     1.000000    90.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   31    -1.000000   180.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   32    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   33    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   34     1.000000    90.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000     0.000000     0.000000    -1.000000     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.000000     0.707107     0.707107     0.250000     0.250000     0.250000
   37    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   38    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   39    -1.000000   180.000000     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   40     1.000000    90.000000    -1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   41     1.000000   180.000000     0.707107     0.000000     0.707107     0.250000     0.250000     0.250000
   42     1.000000    90.000000     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   43    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   44    -1.000000   180.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   45    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   46     1.000000   180.000000     0.707107    -0.707107     0.000000     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.707107     0.000000    -0.707107     0.250000     0.250000     0.250000
   48     1.000000   180.000000     0.000000    -0.707107     0.707107     0.250000     0.250000     0.250000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.250000  0.250000  0.000000      6.000000
  0.500000  0.250000  0.000000     24.000000
 -0.250000  0.250000  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
 -0.250000  0.500000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.250000 -0.250000      8.000000
  0.500000  0.500000 -0.500000      4.000000
  0.000000  0.500000  0.000000      6.000000
  0.250000  0.750000 -0.250000     24.000000
 -0.500000  0.000000  0.500000     12.000000
  0.000000  1.000000  0.000000      3.000000
 -0.500000  0.000000  1.000000      6.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     64 k-points in 1st BZ
 the following     64 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.01562500   1 t-inv F
  0.250000  0.000000  0.000000    0.01562500   2 t-inv F
  0.500000  0.000000  0.000000    0.01562500   3 t-inv F
  0.250000  0.250000  0.000000    0.01562500   4 t-inv F
  0.500000  0.250000  0.000000    0.01562500   5 t-inv F
 -0.250000  0.250000  0.000000    0.01562500   6 t-inv F
  0.500000  0.500000  0.000000    0.01562500   7 t-inv F
 -0.250000  0.500000  0.250000    0.01562500   8 t-inv F
  0.000000  0.250000  0.000000    0.01562500   2 t-inv F
  0.000000  0.000000  0.250000    0.01562500   2 t-inv F
 -0.250000 -0.250000 -0.250000    0.01562500   2 t-inv F
 -0.250000  0.000000  0.000000    0.01562500   2 t-inv F
  0.000000 -0.250000  0.000000    0.01562500   2 t-inv F
  0.000000  0.000000 -0.250000    0.01562500   2 t-inv F
  0.250000  0.250000  0.250000    0.01562500   2 t-inv F
  0.000000  0.500000  0.000000    0.01562500   3 t-inv F
  0.000000  0.000000  0.500000    0.01562500   3 t-inv F
 -0.500000 -0.500000 -0.500000    0.01562500   3 t-inv F
  0.000000  0.250000  0.250000    0.01562500   4 t-inv F
  0.250000  0.000000  0.250000    0.01562500   4 t-inv F
 -0.250000 -0.250000  0.000000    0.01562500   4 t-inv F
 -0.250000  0.000000 -0.250000    0.01562500   4 t-inv F
  0.000000 -0.250000 -0.250000    0.01562500   4 t-inv F
  0.000000  0.500000  0.250000    0.01562500   5 t-inv F
  0.250000  0.000000  0.500000    0.01562500   5 t-inv F
 -0.250000 -0.250000  0.250000    0.01562500   5 t-inv F
 -0.500000 -0.250000 -0.500000    0.01562500   5 t-inv F
  0.250000  0.500000  0.000000    0.01562500   5 t-inv F
  0.250000 -0.250000 -0.250000    0.01562500   5 t-inv F
 -0.500000 -0.500000 -0.250000    0.01562500   5 t-inv F
  0.000000  0.250000  0.500000    0.01562500   5 t-inv F
 -0.250000  0.250000 -0.250000    0.01562500   5 t-inv F
 -0.250000 -0.500000 -0.500000    0.01562500   5 t-inv F
  0.500000  0.000000  0.250000    0.01562500   5 t-inv F
 -0.500000 -0.250000  0.000000    0.01562500   5 t-inv F
  0.000000 -0.500000 -0.250000    0.01562500   5 t-inv F
 -0.250000  0.000000 -0.500000    0.01562500   5 t-inv F
  0.250000  0.250000 -0.250000    0.01562500   5 t-inv F
  0.500000  0.250000  0.500000    0.01562500   5 t-inv F
 -0.250000 -0.500000  0.000000    0.01562500   5 t-inv F
 -0.250000  0.250000  0.250000    0.01562500   5 t-inv F
  0.500000  0.500000  0.250000    0.01562500   5 t-inv F
  0.000000 -0.250000 -0.500000    0.01562500   5 t-inv F
  0.250000 -0.250000  0.250000    0.01562500   5 t-inv F
  0.250000  0.500000  0.500000    0.01562500   5 t-inv F
 -0.500000  0.000000 -0.250000    0.01562500   5 t-inv F
  0.000000 -0.250000  0.250000    0.01562500   6 t-inv F
  0.250000  0.000000 -0.250000    0.01562500   6 t-inv F
 -0.250000 -0.250000 -0.500000    0.01562500   6 t-inv F
  0.250000  0.500000  0.250000    0.01562500   6 t-inv F
  0.250000 -0.250000  0.000000    0.01562500   6 t-inv F
 -0.500000 -0.250000 -0.250000    0.01562500   6 t-inv F
  0.250000  0.250000  0.500000    0.01562500   6 t-inv F
  0.000000  0.250000 -0.250000    0.01562500   6 t-inv F
 -0.250000 -0.500000 -0.250000    0.01562500   6 t-inv F
  0.500000  0.250000  0.250000    0.01562500   6 t-inv F
 -0.250000  0.000000  0.250000    0.01562500   6 t-inv F
  0.000000  0.500000  0.500000    0.01562500   7 t-inv F
  0.500000  0.000000  0.500000    0.01562500   7 t-inv F
  0.250000 -0.250000  0.500000    0.01562500   8 t-inv F
  0.500000  0.250000 -0.250000    0.01562500   8 t-inv F
 -0.500000 -0.250000 -0.750000    0.01562500   8 t-inv F
  0.250000 -0.500000 -0.250000    0.01562500   8 t-inv F
 -0.250000  0.250000 -0.500000    0.01562500   8 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     64
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5222
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   6.93,  6.93,  6.93 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.86, 13.86, 13.86 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  ystem Si                                

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

 Electronic Relaxation 1
   ENCUT  =  245.7 eV  18.06 Ry    4.25 a.u.   4.91  4.91  4.91*2*pi/ulx,y,z
   ENINI  =  245.7     initial cutoff
   ENAUG  =  413.0 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.337E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.39E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.01       135.05
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.957176  1.808800 12.465458  0.916185
  Thomas-Fermi vector in A             =   2.086170
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     2    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           60
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


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

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      245.70
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063

  length of vectors

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


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


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

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

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


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


 total amount of memory used by VASP MPI-rank0    36691. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        426. kBytes
   fftplans  :       1184. kBytes
   grid      :       1806. kBytes
   one-center:         31. kBytes
   wavefun   :       3244. kBytes
 
     INWAV:  cpu time    0.0125: real time    0.0125
 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

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges         4897 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0016: real time    0.0016


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


    POTLOK:  cpu time    0.0044: real time    0.0044
    SETDIJ:  cpu time    0.0044: real time    0.0044
     EDDAV:  cpu time    0.2738: real time    0.2741
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.0067: real time    0.0067
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2908: real time    0.2912

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1174180E+02  (-0.2898404E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.1189917 magnetization 

 Broyden mixing:
  rms(total) = 0.24136E-03    rms(broyden)= 0.24134E-03
  rms(prec ) = 0.89874E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20853918
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.14015615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.99871614
  PAW double counting   =       271.59838381     -236.84152538
  entropy T*S    EENTRO =         0.00158594
  eigenvalues    EBANDS =         3.16631042
  atomic energy  EATOM  =       206.82730522
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.74179803 eV

  energy without entropy =      -11.74338397  energy(sigma->0) =      -11.74232667


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




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


    POTLOK:  cpu time    0.0027: real time    0.0027
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.1372: real time    0.1372
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1440: real time    0.1441

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.2593150E-06  (-0.1376877E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.1189917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         5.20853918
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.14246445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.99848984
  PAW double counting   =       271.62191168     -236.86515687
  entropy T*S    EENTRO =         0.00159223
  eigenvalues    EBANDS =         3.16849003
  atomic energy  EATOM  =       206.82730522
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.74179777 eV

  energy without entropy =      -11.74338999  energy(sigma->0) =      -11.74232851


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




 average (electrostatic) potential at core
  the test charge radii are     1.1243
  (the norm of the test charge is              1.0000)
       1 -68.6759       2 -68.6759
 
 
 
 E-fermi :   5.6490     XC(G=0):  -9.5888     alpha+bet :-11.7299


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5261      2.00000
      2       5.4608      2.03586
      3       5.4608      2.03585
      4       5.4608      2.03585
      5       7.9687     -0.00000
      6       7.9687     -0.00000
      7       7.9687     -0.00000
      8       8.6639     -0.00000
      9      13.1033      0.00000
     10      13.2360      0.00000
     11      13.2360      0.00000
     12      16.5547      0.00000
     13      16.5547      0.00000
     14      16.5547      0.00000
     15      20.4934      0.00000
     16      28.5887      0.00000
     17      28.5888      0.00000
     18      28.5888      0.00000
     19      29.8300      0.00000
     20      29.8300      0.00000
     21      31.0215      0.00000
     22      31.0216      0.00000
     23      31.0216      0.00000
     24      34.8272      0.00000
     25      34.8272      0.00000
     26      34.8273      0.00000
     27      40.4269      0.00000
     28      40.4271      0.00000
     29      40.4271      0.00000
     30      43.6007      0.00000
     31      44.3013      0.00000
     32      44.3013      0.00000
     33      46.1528      0.00000
     34      46.1528      0.00000
     35      47.5274      0.00000
     36      47.5274      0.00000
     37      47.5274      0.00000
     38      49.4608      0.00000
     39      49.4608      0.00000
     40      49.4608      0.00000
     41      50.1266      0.00000
     42      50.4573      0.00000
     43      50.4573      0.00000
     44      50.4573      0.00000
     45      50.5951      0.00000
     46      50.5951      0.00000
     47      50.5952      0.00000
     48      51.8768      0.00000
     49      51.8768      0.00000
     50      51.8768      0.00000
     51      55.8305      0.00000
     52      56.9221      0.00000
     53      56.9221      0.00000
     54      56.9221      0.00000
     55      57.0868      0.00000
     56      57.0868      0.00000
     57      57.0868      0.00000
     58      62.2530      0.00000
     59      63.5427      0.00000
     60      72.1394      0.00000
     61      72.1394      0.00000
     62      75.2439      0.00000
     63      75.2440      0.00000
     64      75.2440      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7240      2.00000
      2       1.5002      2.00000
      3       4.6941      2.00000
      4       4.6941      2.00000
      5       7.3778     -0.00000
      6       8.9133     -0.00000
      7       8.9133     -0.00000
      8      12.2206      0.00000
      9      12.6424      0.00000
     10      12.6424      0.00000
     11      14.2051      0.00000
     12      17.0827      0.00000
     13      20.0570      0.00000
     14      20.0570      0.00000
     15      23.2758      0.00000
     16      23.2759      0.00000
     17      23.3238      0.00000
     18      25.2572      0.00000
     19      29.5912      0.00000
     20      29.5916      0.00000
     21      31.9967      0.00000
     22      31.9967      0.00000
     23      33.3688      0.00000
     24      34.8464      0.00000
     25      35.5466      0.00000
     26      37.2911      0.00000
     27      37.2913      0.00000
     28      38.9215      0.00000
     29      38.9215      0.00000
     30      39.9171      0.00000
     31      39.9172      0.00000
     32      43.6905      0.00000
     33      43.7677      0.00000
     34      43.7677      0.00000
     35      44.1379      0.00000
     36      44.8799      0.00000
     37      46.6922      0.00000
     38      46.6923      0.00000
     39      48.9816      0.00000
     40      49.3817      0.00000
     41      49.3818      0.00000
     42      49.7934      0.00000
     43      50.1026      0.00000
     44      52.5235      0.00000
     45      52.5242      0.00000
     46      55.0024      0.00000
     47      55.0025      0.00000
     48      56.2910      0.00000
     49      56.4511      0.00000
     50      56.4512      0.00000
     51      58.2321      0.00000
     52      59.6974      0.00000
     53      62.6201      0.00000
     54      62.6205      0.00000
     55      63.0675      0.00000
     56      63.0675      0.00000
     57      63.3017      0.00000
     58      65.4463      0.00000
     59      65.4465      0.00000
     60      66.2485      0.00000
     61      67.3400      0.00000
     62      68.4105      0.00000
     63      68.4109      0.00000
     64      71.9118      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1802      2.00000
      2      -1.5573      2.00000
      3       4.2563      2.00000
      4       4.2563      2.00000
      5       6.8763     -0.00000
      6       8.7419     -0.00000
      7       8.7419     -0.00000
      8      12.9408      0.00000
      9      16.0757      0.00000
     10      16.0757      0.00000
     11      16.6043      0.00000
     12      16.7356      0.00000
     13      16.7356      0.00000
     14      18.2433      0.00000
     15      24.7828      0.00000
     16      25.2915      0.00000
     17      27.0413      0.00000
     18      27.0415      0.00000
     19      27.3084      0.00000
     20      27.3086      0.00000
     21      30.9829      0.00000
     22      31.9561      0.00000
     23      31.9563      0.00000
     24      32.8475      0.00000
     25      32.8475      0.00000
     26      33.5391      0.00000
     27      36.6642      0.00000
     28      37.7264      0.00000
     29      37.7265      0.00000
     30      38.3413      0.00000
     31      38.3415      0.00000
     32      39.3160      0.00000
     33      41.8984      0.00000
     34      42.1277      0.00000
     35      46.2845      0.00000
     36      46.2846      0.00000
     37      48.1473      0.00000
     38      48.1473      0.00000
     39      48.3265      0.00000
     40      49.3768      0.00000
     41      52.3413      0.00000
     42      52.3422      0.00000
     43      54.0427      0.00000
     44      54.0432      0.00000
     45      54.8090      0.00000
     46      58.0869      0.00000
     47      58.2075      0.00000
     48      58.2077      0.00000
     49      59.5302      0.00000
     50      59.5302      0.00000
     51      59.5996      0.00000
     52      61.5039      0.00000
     53      61.5041      0.00000
     54      64.2908      0.00000
     55      64.2910      0.00000
     56      64.9213      0.00000
     57      65.3791      0.00000
     58      65.3797      0.00000
     59      67.0445      0.00000
     60      68.1256      0.00000
     61      68.1257      0.00000
     62      68.6760      0.00000
     63      69.7178      0.00000
     64      70.3484      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.4412      2.00000
      2       1.9255      2.00000
      3       3.5535      2.00000
      4       3.5535      2.00000
      5       6.4807     -0.00000
      6       8.4794     -0.00000
      7      11.1689      0.00000
      8      11.1689      0.00000
      9      13.4008      0.00000
     10      14.4465      0.00000
     11      16.6205      0.00000
     12      18.3818      0.00000
     13      18.3818      0.00000
     14      19.0345      0.00000
     15      22.7653      0.00000
     16      22.7653      0.00000
     17      23.9101      0.00000
     18      25.7240      0.00000
     19      26.2891      0.00000
     20      30.3451      0.00000
     21      31.8086      0.00000
     22      32.7553      0.00000
     23      32.7553      0.00000
     24      34.8590      0.00000
     25      34.8590      0.00000
     26      35.1612      0.00000
     27      35.7172      0.00000
     28      40.3259      0.00000
     29      40.6165      0.00000
     30      40.9812      0.00000
     31      40.9813      0.00000
     32      42.6333      0.00000
     33      42.8194      0.00000
     34      42.8195      0.00000
     35      46.2696      0.00000
     36      46.2696      0.00000
     37      46.3109      0.00000
     38      46.7546      0.00000
     39      46.8869      0.00000
     40      49.2823      0.00000
     41      49.2823      0.00000
     42      49.5617      0.00000
     43      51.8025      0.00000
     44      52.8520      0.00000
     45      52.8521      0.00000
     46      54.5080      0.00000
     47      54.5813      0.00000
     48      56.3620      0.00000
     49      56.5437      0.00000
     50      56.5438      0.00000
     51      57.3453      0.00000
     52      58.6409      0.00000
     53      61.6691      0.00000
     54      62.8710      0.00000
     55      62.8711      0.00000
     56      65.3587      0.00000
     57      67.9129      0.00000
     58      67.9130      0.00000
     59      68.3923      0.00000
     60      68.6394      0.00000
     61      68.7535      0.00000
     62      68.7536      0.00000
     63      69.2126      0.00000
     64      72.1178      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7977      2.00000
      2      -0.9473      2.00000
      3       1.8796      2.00000
      4       3.2391      2.00000
      5       6.8666     -0.00000
      6       9.8161     -0.00000
      7      11.1177      0.00000
      8      11.3300      0.00000
      9      15.5364      0.00000
     10      16.0016      0.00000
     11      17.6392      0.00000
     12      18.0327      0.00000
     13      18.3019      0.00000
     14      22.1690      0.00000
     15      23.1972      0.00000
     16      24.0151      0.00000
     17      24.7557      0.00000
     18      24.9815      0.00000
     19      25.3230      0.00000
     20      28.2984      0.00000
     21      29.1990      0.00000
     22      30.5753      0.00000
     23      30.9490      0.00000
     24      33.1151      0.00000
     25      34.5648      0.00000
     26      34.7384      0.00000
     27      34.7976      0.00000
     28      36.5865      0.00000
     29      37.4685      0.00000
     30      39.7259      0.00000
     31      40.9188      0.00000
     32      41.5667      0.00000
     33      42.5854      0.00000
     34      42.8511      0.00000
     35      44.1274      0.00000
     36      46.3529      0.00000
     37      48.7188      0.00000
     38      49.5290      0.00000
     39      50.1482      0.00000
     40      50.6032      0.00000
     41      50.6665      0.00000
     42      51.5853      0.00000
     43      51.9952      0.00000
     44      53.9678      0.00000
     45      54.4867      0.00000
     46      56.0098      0.00000
     47      56.6149      0.00000
     48      57.3391      0.00000
     49      58.6856      0.00000
     50      60.5410      0.00000
     51      60.8422      0.00000
     52      61.3851      0.00000
     53      61.9673      0.00000
     54      63.9306      0.00000
     55      64.7041      0.00000
     56      66.1220      0.00000
     57      66.1664      0.00000
     58      66.8858      0.00000
     59      67.0503      0.00000
     60      68.4854      0.00000
     61      68.7984      0.00000
     62      69.1970      0.00000
     63      69.8335      0.00000
     64      71.6465      0.00000

 k-point     6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4747      2.00000
      2      -0.0406      2.00000
      3       1.6548      2.00000
      4       4.1231      2.00000
      5       7.8126     -0.00000
      6      10.1902     -0.00000
      7      10.5156     -0.00000
      8      11.4743      0.00000
      9      11.8878      0.00000
     10      14.9852      0.00000
     11      17.9411      0.00000
     12      18.6221      0.00000
     13      18.7494      0.00000
     14      21.9810      0.00000
     15      22.6089      0.00000
     16      22.7951      0.00000
     17      24.1399      0.00000
     18      26.7330      0.00000
     19      27.0881      0.00000
     20      29.3415      0.00000
     21      29.9970      0.00000
     22      30.7530      0.00000
     23      32.1847      0.00000
     24      32.4519      0.00000
     25      33.2443      0.00000
     26      34.7514      0.00000
     27      35.8042      0.00000
     28      36.5910      0.00000
     29      39.6369      0.00000
     30      39.7179      0.00000
     31      41.4621      0.00000
     32      42.6559      0.00000
     33      42.9077      0.00000
     34      43.3640      0.00000
     35      43.8743      0.00000
     36      44.0232      0.00000
     37      44.1567      0.00000
     38      47.8892      0.00000
     39      49.3826      0.00000
     40      50.7865      0.00000
     41      51.8431      0.00000
     42      51.9873      0.00000
     43      54.5136      0.00000
     44      54.5896      0.00000
     45      55.9277      0.00000
     46      56.0979      0.00000
     47      56.1000      0.00000
     48      57.4244      0.00000
     49      58.1874      0.00000
     50      59.4235      0.00000
     51      60.0975      0.00000
     52      61.4511      0.00000
     53      62.2210      0.00000
     54      62.5951      0.00000
     55      63.0516      0.00000
     56      63.5553      0.00000
     57      65.7608      0.00000
     58      66.4127      0.00000
     59      66.5583      0.00000
     60      66.8552      0.00000
     61      67.9671      0.00000
     62      69.9919      0.00000
     63      70.3943      0.00000
     64      71.3287      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.3727      2.00000
      2      -2.3727      2.00000
      3       2.5886      2.00000
      4       2.5886      2.00000
      5       6.0419     -0.01793
      6       6.0419     -0.01793
      7      15.4389      0.00000
      8      15.4389      0.00000
      9      16.4907      0.00000
     10      16.4907      0.00000
     11      18.0680      0.00000
     12      18.0680      0.00000
     13      18.2919      0.00000
     14      18.2920      0.00000
     15      24.2443      0.00000
     16      24.2444      0.00000
     17      25.0022      0.00000
     18      25.0022      0.00000
     19      25.6112      0.00000
     20      25.6112      0.00000
     21      26.7983      0.00000
     22      26.7984      0.00000
     23      31.0897      0.00000
     24      31.0899      0.00000
     25      34.9156      0.00000
     26      34.9157      0.00000
     27      39.5323      0.00000
     28      39.5323      0.00000
     29      39.6605      0.00000
     30      39.6606      0.00000
     31      41.3893      0.00000
     32      41.3893      0.00000
     33      43.7283      0.00000
     34      43.7283      0.00000
     35      45.0475      0.00000
     36      45.0476      0.00000
     37      46.0980      0.00000
     38      46.0981      0.00000
     39      47.2067      0.00000
     40      47.2068      0.00000
     41      50.4802      0.00000
     42      50.4802      0.00000
     43      54.7346      0.00000
     44      54.7346      0.00000
     45      56.1085      0.00000
     46      56.1085      0.00000
     47      59.2390      0.00000
     48      59.2395      0.00000
     49      61.9414      0.00000
     50      61.9414      0.00000
     51      62.6999      0.00000
     52      62.7000      0.00000
     53      62.9799      0.00000
     54      62.9800      0.00000
     55      63.3190      0.00000
     56      63.3190      0.00000
     57      65.5785      0.00000
     58      65.5786      0.00000
     59      66.6937      0.00000
     60      66.6937      0.00000
     61      67.0060      0.00000
     62      67.0061      0.00000
     63      69.7606      0.00000
     64      69.7615      0.00000

 k-point     8 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -2.2049      2.00000
      2      -2.2049      2.00000
      3       1.5538      2.00000
      4       1.5538      2.00000
      5       9.6372     -0.00000
      6       9.6372     -0.00000
      7      10.3782     -0.00000
      8      10.3783     -0.00000
      9      15.9823      0.00000
     10      15.9823      0.00000
     11      18.4274      0.00000
     12      18.4275      0.00000
     13      21.7759      0.00000
     14      21.7759      0.00000
     15      23.8589      0.00000
     16      23.8589      0.00000
     17      24.3386      0.00000
     18      24.3387      0.00000
     19      25.3307      0.00000
     20      25.3308      0.00000
     21      29.0205      0.00000
     22      29.0206      0.00000
     23      32.8423      0.00000
     24      32.8424      0.00000
     25      33.0017      0.00000
     26      33.0017      0.00000
     27      34.8108      0.00000
     28      34.8109      0.00000
     29      38.1941      0.00000
     30      38.1944      0.00000
     31      42.1736      0.00000
     32      42.1736      0.00000
     33      43.3792      0.00000
     34      43.3793      0.00000
     35      45.7211      0.00000
     36      45.7213      0.00000
     37      48.7193      0.00000
     38      48.7196      0.00000
     39      49.9719      0.00000
     40      49.9720      0.00000
     41      52.8661      0.00000
     42      52.8661      0.00000
     43      54.0827      0.00000
     44      54.0827      0.00000
     45      54.2261      0.00000
     46      54.2261      0.00000
     47      57.1965      0.00000
     48      57.1970      0.00000
     49      60.9638      0.00000
     50      60.9640      0.00000
     51      61.5002      0.00000
     52      61.5002      0.00000
     53      62.4006      0.00000
     54      62.4009      0.00000
     55      65.0158      0.00000
     56      65.0164      0.00000
     57      65.3783      0.00000
     58      65.3791      0.00000
     59      67.5243      0.00000
     60      67.5248      0.00000
     61      68.4029      0.00000
     62      68.4029      0.00000
     63      70.3208      0.00000
     64      70.3210      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.544 -16.141   0.000   0.000   0.000  -0.000  -0.000  -0.000
-16.141  51.532  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   4.024   0.000   0.000 -11.631  -0.000  -0.000
  0.000  -0.000   0.000   4.024   0.000  -0.000 -11.631  -0.000
  0.000  -0.000   0.000   0.000   4.024  -0.000  -0.000 -11.631
 -0.000   0.000 -11.631  -0.000  -0.000  35.811   0.000   0.000
 -0.000   0.000  -0.000 -11.631  -0.000   0.000  35.811   0.000
 -0.000   0.000  -0.000  -0.000 -11.631   0.000   0.000  35.811
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.009   0.000
 -0.000   0.000  -0.000  -0.000  -0.004   0.000   0.000   0.009
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.004  -0.000  -0.000   0.009   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.521   0.016   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.016   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   1.250  -0.000   0.000   0.036   0.000   0.000  -0.000  -0.000   0.000   0.142   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   1.250  -0.000   0.000   0.036   0.000   0.142  -0.000   0.000   0.000   0.000   0.003   0.000   0.000
 -0.000  -0.000  -0.000   0.000   1.250   0.000   0.000   0.036   0.000   0.142   0.000  -0.000   0.000  -0.000   0.003  -0.000
  0.000   0.000   0.036   0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.004   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.036   0.000   0.000   0.001  -0.000   0.004  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.036   0.000  -0.000   0.001   0.000   0.004   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.142   0.000   0.000   0.004   0.000   0.026  -0.000   0.000   0.000   0.000   0.001  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.142   0.000   0.000   0.004   0.000   0.026  -0.000  -0.000   0.000   0.000   0.001   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.007  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.142   0.000  -0.000   0.004   0.000  -0.000  -0.000   0.000   0.000   0.026  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.007   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.003  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.003   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.003   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time    0.0204: real time    0.0204
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.1195: real time    0.1196
    STRESS:  cpu time    0.1011: real time    0.1011
    FORCOR:  cpu time    0.0039: real time    0.0039
    FORHAR:  cpu time    0.0026: real time    0.0026
    MIXING:  cpu time    0.0007: real time    0.0007
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     5.20854     5.20854     5.20854
  Ewald     -76.18788   -76.18788   -76.18788    -0.00000     0.00000     0.00000
  Hartree     5.04881     5.04881     5.04881     0.00000     0.00000     0.00000
  E(xc)     -25.88774   -25.88774   -25.88774    -0.00000    -0.00000    -0.00000
  Local     -28.30704   -28.30704   -28.30704    -0.00001    -0.00001    -0.00001
  n-local    66.43694    61.78451    66.24179    -0.76646     0.76518     2.45226
  augment    -2.85203    -2.85203    -2.85203    -0.00000    -0.00000    -0.00000
  Kinetic    58.91396    54.76426    59.74060    -1.18135     1.18094     4.46585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.34999    -0.34999    -0.34999     0.00000     0.00000    -0.00000
  in kB     -14.00945   -14.00945   -14.00945     0.00000     0.00000    -0.00000
  external pressure =      -14.01 kB  Pullay stress =        0.00 kB


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

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.593E-07 0.225E-06 0.593E-07   -.273E-14 0.111E-14 0.310E-14   0.208E-16 0.555E-16 0.000E+00   0.288E-07 0.288E-07 0.288E-07
   -.593E-07 -.225E-06 -.593E-07   0.315E-14 -.993E-15 -.291E-14   -.347E-16 -.434E-16 -.347E-16   -.288E-07 -.288E-07 -.288E-07
 -----------------------------------------------------------------------------------------------
   0.434E-13 0.239E-13 0.506E-13   0.422E-15 0.120E-15 0.187E-15   -.139E-16 0.121E-16 -.347E-16   -.454E-14 0.385E-15 -.459E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      1.35750      1.35750      1.35750         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.74179777 eV

  energy  without entropy=      -11.74338999  energy(sigma->0) =      -11.74232851
 


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


    POTLOK:  cpu time    0.0057: real time    0.0058


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


 writing wavefunctions
     LOOP+:  cpu time    5.6833: real time    5.6892
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    36691. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        426. kBytes
   fftplans  :       1184. kBytes
   grid      :       1806. kBytes
   one-center:         31. kBytes
   wavefun   :       3244. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        6.108
                            User time (sec):        5.968
                          System time (sec):        0.140
                         Elapsed time (sec):        6.097
  
                   Maximum memory used (kb):       54280.
                   Average memory used (kb):           0.
  
                          Minor page faults:        10666
                          Major page faults:            0
                 Voluntary context switches:            7
