 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr 10 2018 20:41:27) complex          
  
 executed on             LinuxIFC date 2018.04.17  22:21:37
 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_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   103.0669 eV,    7.5752 Ry                                         
                                                                                
   TITEL  = PAW_PBE Si 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  322.069                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.950    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   RDEPT  =    1.837    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1785.8828   2.0000                                         
     2  0  0.50      -139.4969   2.0000                                         
     2  1  1.50       -95.5546   6.0000                                         
     3  0  0.50       -10.8127   2.0000                                         
     3  1  0.50        -4.0811   2.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -10.8127223     23  1.900                                             
     0     -7.6451159     23  1.900                                             
     1     -4.0811372     23  1.900                                             
     1      2.4879257     23  1.900                                             
     2     -4.0817478      7  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0056 (will be added to EATOM!!)
 
 
 POSCAR: Silicon FCC                             
  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 2.37   2 2.37   2 2.37   2 2.37
   2  0.250  0.250  0.250-   1 2.37   1 2.37   1 2.37   1 2.37
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4687638457
  
  Lattice vectors:
  
 A1 = (   3.3489202360,   0.0000000000,   1.9335000000)
 A2 = (   1.1163067450,   3.1573922780,   1.9335000000)
 A3 = (   0.0000000000,   0.0000000000,   3.8670000000)


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: kpoints path                            
  k-points in reciprocal lattice
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    -0.471405    -0.333333    -0.816497     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.471405     0.333333     0.816497     0.000000     0.000000     0.000000
    4    -1.000000    90.000000    -0.816497    -0.577350     0.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.866025     0.000000     0.500000     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     0.408248    -0.577350     0.707107     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.816497     0.577350     0.000000     0.000000     0.000000     0.000000
    8     1.000000   120.000000     0.942809    -0.333333     0.000000     0.000000     0.000000     0.000000
    9     1.000000   120.000000     0.000000    -1.000000    -0.000000     0.000000     0.000000     0.000000
   10    -1.000000    90.000000     0.816497     0.577350     0.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000     0.408248    -0.577350    -0.707107     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.288675     0.816497     0.500000     0.000000     0.000000     0.000000
   13     1.000000   120.000000    -0.000000     1.000000    -0.000000     0.000000     0.000000     0.000000
   14     1.000000   120.000000     0.471405     0.333333    -0.816497     0.000000     0.000000     0.000000
   15     1.000000   180.000000    -0.408248     0.577350     0.707107     0.000000     0.000000     0.000000
   16    -1.000000    90.000000    -0.408248     0.577350    -0.707107     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.000000    -0.000000     1.000000     0.000000     0.000000     0.000000
   18    -1.000000    90.000000    -0.408248     0.577350     0.707107     0.000000     0.000000     0.000000
   19     1.000000   120.000000    -0.942809     0.333333     0.000000     0.000000     0.000000     0.000000
   20     1.000000   180.000000    -0.408248     0.577350    -0.707107     0.000000     0.000000     0.000000
   21     1.000000   120.000000    -0.471405    -0.333333     0.816497     0.000000     0.000000     0.000000
   22    -1.000000   180.000000     0.288675     0.816497    -0.500000     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.577350    -0.816497     0.000000     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.866025     0.000000    -0.500000     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    -0.471405    -0.333333    -0.816497     0.250000     0.250000     0.250000
   27    -1.000000   120.000000     0.471405     0.333333     0.816497     0.250000     0.250000     0.250000
   28     1.000000    90.000000    -0.816497    -0.577350     0.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.866025     0.000000     0.500000     0.250000     0.250000     0.250000
   30     1.000000    90.000000     0.408248    -0.577350     0.707107     0.250000     0.250000     0.250000
   31    -1.000000   180.000000     0.816497     0.577350     0.000000     0.250000     0.250000     0.250000
   32    -1.000000   120.000000     0.942809    -0.333333     0.000000     0.250000     0.250000     0.250000
   33    -1.000000   120.000000     0.000000    -1.000000    -0.000000     0.250000     0.250000     0.250000
   34     1.000000    90.000000     0.816497     0.577350     0.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000     0.408248    -0.577350    -0.707107     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.288675     0.816497     0.500000     0.250000     0.250000     0.250000
   37    -1.000000   120.000000    -0.000000     1.000000    -0.000000     0.250000     0.250000     0.250000
   38    -1.000000   120.000000     0.471405     0.333333    -0.816497     0.250000     0.250000     0.250000
   39    -1.000000   180.000000    -0.408248     0.577350     0.707107     0.250000     0.250000     0.250000
   40     1.000000    90.000000    -0.408248     0.577350    -0.707107     0.250000     0.250000     0.250000
   41     1.000000   180.000000     0.000000    -0.000000     1.000000     0.250000     0.250000     0.250000
   42     1.000000    90.000000    -0.408248     0.577350     0.707107     0.250000     0.250000     0.250000
   43    -1.000000   120.000000    -0.942809     0.333333     0.000000     0.250000     0.250000     0.250000
   44    -1.000000   180.000000    -0.408248     0.577350    -0.707107     0.250000     0.250000     0.250000
   45    -1.000000   120.000000    -0.471405    -0.333333     0.816497     0.250000     0.250000     0.250000
   46     1.000000   180.000000     0.288675     0.816497    -0.500000     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.577350    -0.816497     0.000000     0.250000     0.250000     0.250000
   48     1.000000   180.000000     0.866025     0.000000    -0.500000     0.250000     0.250000     0.250000

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      Your generating k-point grid is not commensurate to the symmetry       |
|      of the lattice.  This can cause   slow convergence with respect        |
|      to k-points for HF type calculations                                   |
|      suggested SOLUTIONS:                                                   |
|       ) if not already the case, use automatic k-point generation           |
|       ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
|                                                                             |
 ----------------------------------------------------------------------------- 

 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     29 k-points in 1st BZ
 the following     29 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.25000000   1 t-inv F
  0.500000  0.000000  0.000000    0.12500000   2 t-inv F
  0.500000  0.500000  0.000000    0.08333333   3 t-inv F
  0.000000  0.000000  0.000000    0.00000000   4 t-inv F
  0.100000  0.000000  0.100000    0.00000000   5 t-inv F
  0.200000  0.000000  0.200000    0.00000000   6 t-inv F
  0.300000  0.000000  0.300000    0.00000000   7 t-inv F
  0.400000  0.000000  0.400000    0.00000000   8 t-inv F
  0.500000  0.000000  0.500000    0.00000000   9 t-inv F
  0.500000  0.050000  0.550000    0.00000000  10 t-inv F
  0.500000  0.100000  0.600000    0.00000000  11 t-inv F
  0.500000  0.150000  0.650000    0.00000000  12 t-inv F
  0.500000  0.200000  0.700000    0.00000000  13 t-inv F
  0.500000  0.250000  0.750000    0.00000000  14 t-inv F
  0.475000  0.275000  0.750000    0.00000000  15 t-inv F
  0.450000  0.300000  0.750000    0.00000000  16 t-inv F
  0.425000  0.325000  0.750000    0.00000000  17 t-inv F
  0.400000  0.350000  0.750000    0.00000000  18 t-inv F
  0.375000  0.375000  0.750000    0.00000000  19 t-inv F
  0.300000  0.300000  0.600000    0.00000000  20 t-inv F
  0.225000  0.225000  0.450000    0.00000000  21 t-inv F
  0.150000  0.150000  0.300000    0.00000000  22 t-inv F
  0.075000  0.075000  0.150000    0.00000000  23 t-inv F
  0.000000  0.000000  0.000000    0.00000000  24 t-inv F
  0.000000  0.500000  0.000000    0.12500000   2 t-inv F
  0.000000  0.000000  0.500000    0.12500000   2 t-inv F
 -0.500000 -0.500000 -0.500000    0.12500000   2 t-inv F
  0.000000  0.500000  0.500000    0.08333333   3 t-inv F
  0.500000  0.000000  0.500000    0.08333333   3 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =     24   k-points in BZ     NKDIM =     29   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3548
   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   6.88,  6.88,  6.88 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.76, 13.76, 13.76 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Silicon FCC                             

 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  =  245.3 eV  18.03 Ry    4.25 a.u.   4.94  4.94  4.94*2*pi/ulx,y,z
   ENINI  =  245.3     initial cutoff
   ENAUG  =  322.1 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     =    4 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   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    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=  -0.342E-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 =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      1    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-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      20.44       137.97
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950391  1.795979 12.289368  0.903243
  Thomas-Fermi vector in A             =   2.078763
 
 Write flags
   LWAVE        =      F    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   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.2500 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.7500 LDA exchange part
   AGGAX   =    0.7500 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    1.0000 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC
 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
 Kerker-like  mixing scheme
 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  :      245.34
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     3.348920236  0.000000000  1.933500000     0.298603708 -0.105572353  0.000000000
     1.116306745  3.157392278  1.933500000     0.000000000  0.316717060  0.000000000
     0.000000000  0.000000000  3.867000000    -0.149301854 -0.105572353  0.258598397

  length of vectors
     3.867000000  3.866999999  3.867000000     0.316717060  0.316717060  0.316717060


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      245.34
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     3.348920236  0.000000000  1.933500000     0.298603708 -0.105572353  0.000000000
     1.116306745  3.157392278  1.933500000     0.000000000  0.316717060  0.000000000
     0.000000000  0.000000000  3.867000000    -0.149301854 -0.105572353  0.258598397

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: kpoints path                            
   0.00000000  0.00000000  0.00000000       0.250
   0.14930185 -0.05278618  0.00000000       0.500
   0.14930185  0.10557235  0.00000000       0.250
   0.00000000  0.00000000  0.00000000       0.000
   0.01493019 -0.02111447  0.02585984       0.000
   0.02986037 -0.04222894  0.05171968       0.000
   0.04479056 -0.06334341  0.07757952       0.000
   0.05972074 -0.08445788  0.10343936       0.000
   0.07465093 -0.10557235  0.12929920       0.000
   0.06718583 -0.09501512  0.14222912       0.000
   0.05972074 -0.08445788  0.15515904       0.000
   0.05225565 -0.07390065  0.16808896       0.000
   0.04479056 -0.06334341  0.18101888       0.000
   0.03732546 -0.05278618  0.19394880       0.000
   0.02986037 -0.04222894  0.19394880       0.000
   0.02239528 -0.03167171  0.19394880       0.000
   0.01493019 -0.02111447  0.19394880       0.000
   0.00746509 -0.01055724  0.19394880       0.000
   0.00000000  0.00000000  0.19394880       0.000
   0.00000000 -0.00000000  0.15515904       0.000
   0.00000000  0.00000000  0.11636928       0.000
   0.00000000 -0.00000000  0.07757952       0.000
   0.00000000 -0.00000000  0.03878976       0.000
   0.00000000  0.00000000  0.00000000       0.000
 
 k-points in reciprocal lattice and weights: kpoints path                            
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.500
   0.50000000  0.50000000  0.00000000       0.250
   0.00000000  0.00000000  0.00000000       0.000
   0.10000000  0.00000000  0.10000000       0.000
   0.20000000  0.00000000  0.20000000       0.000
   0.30000000  0.00000000  0.30000000       0.000
   0.40000000  0.00000000  0.40000000       0.000
   0.50000000  0.00000000  0.50000000       0.000
   0.50000000  0.05000000  0.55000000       0.000
   0.50000000  0.10000000  0.60000000       0.000
   0.50000000  0.15000000  0.65000000       0.000
   0.50000000  0.20000000  0.70000000       0.000
   0.50000000  0.25000000  0.75000000       0.000
   0.47500000  0.27500000  0.75000000       0.000
   0.45000000  0.30000000  0.75000000       0.000
   0.42500000  0.32500000  0.75000000       0.000
   0.40000000  0.35000000  0.75000000       0.000
   0.37500000  0.37500000  0.75000000       0.000
   0.30000000  0.30000000  0.60000000       0.000
   0.22500000  0.22500000  0.45000000       0.000
   0.15000000  0.15000000  0.30000000       0.000
   0.07500000  0.07500000  0.15000000       0.000
   0.00000000  0.00000000  0.00000000       0.000
 
 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
   1.11630675  0.78934807  1.93350000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:     368
 k-point  3 :   0.5000 0.5000 0.0000  plane waves:     342
 k-point  4 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point  5 :   0.1000 0.0000 0.1000  plane waves:     339
 k-point  6 :   0.2000 0.0000 0.2000  plane waves:     347
 k-point  7 :   0.3000 0.0000 0.3000  plane waves:     347
 k-point  8 :   0.4000 0.0000 0.4000  plane waves:     359
 k-point  9 :   0.5000 0.0000 0.5000  plane waves:     342
 k-point 10 :   0.5000 0.0500 0.5500  plane waves:     352
 k-point 11 :   0.5000 0.1000 0.6000  plane waves:     358
 k-point 12 :   0.5000 0.1500 0.6500  plane waves:     362
 k-point 13 :   0.5000 0.2000 0.7000  plane waves:     368
 k-point 14 :   0.5000 0.2500 0.7500  plane waves:     360
 k-point 15 :   0.4750 0.2750 0.7500  plane waves:     363
 k-point 16 :   0.4500 0.3000 0.7500  plane waves:     369
 k-point 17 :   0.4250 0.3250 0.7500  plane waves:     364
 k-point 18 :   0.4000 0.3500 0.7500  plane waves:     365
 k-point 19 :   0.3750 0.3750 0.7500  plane waves:     363
 k-point 20 :   0.3000 0.3000 0.6000  plane waves:     361
 k-point 21 :   0.2250 0.2250 0.4500  plane waves:     355
 k-point 22 :   0.1500 0.1500 0.3000  plane waves:     357
 k-point 23 :   0.0750 0.0750 0.1500  plane waves:     343
 k-point 24 :   0.0000 0.0000 0.0000  plane waves:     339

 maximum and minimum number of plane-waves per node :       369      339

 maximum number of plane-waves:       369
 maximum index in each direction: 
   IXMAX=    4   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)

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.237 (default was   0.989)
       energy cutoff for augmentation    981.4
 Maximum index for augmentation-charges in exchange          791
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    34912. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        578. kBytes
   fftplans  :       1184. kBytes
   grid      :       1806. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        152. kBytes
   wavefun   :       1182. kBytes
 
     INWAV:  cpu time    0.0021: real time    0.0021
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges         3319 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.514
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0013: real time    0.0013


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


    POTLOK:  cpu time    0.0907: real time    0.0993
    SETDIJ:  cpu time    0.0662: real time    0.0677
     EDDAV:  cpu time    3.5907: real time    4.0281
       DOS:  cpu time    0.0010: real time    0.0069
    CHARGE:  cpu time    0.0026: real time    0.0046
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    3.7516: real time    4.2069

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7849528E+01  (-0.2366835E-02)
 number of electron       7.9999997 magnetization 
 augmentation part       -0.3832747 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29311561
  Ewald energy   TEWEN  =      -226.94341454
  -Hartree energ DENC   =       -18.45345019
  -exchange      EXHF   =        11.78697234
  -V(xc)+E(xc)   XCENC  =       -14.16796305
  PAW double counting   =      1872.96322596    -1845.36852701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.05209693
  atomic energy  EATOM  =       203.98841547
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.84952848 eV

  energy without entropy =       -7.84952848  energy(sigma->0) =       -7.84952848
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0894: real time    0.0911
    SETDIJ:  cpu time    0.0800: real time    0.0817
     EDDAV:  cpu time    3.5046: real time    3.5560
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    3.6743: real time    3.7290

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.7993785E-04  (-0.2534366E-04)
 number of electron       7.9999997 magnetization 
 augmentation part       -0.3832747 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29311561
  Ewald energy   TEWEN  =      -226.94341454
  -Hartree energ DENC   =       -18.40260520
  -exchange      EXHF   =        11.77857277
  -V(xc)+E(xc)   XCENC  =       -14.17098460
  PAW double counting   =      1885.92519303    -1858.32671521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.00881426
  atomic energy  EATOM  =       203.98841547
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.84960842 eV

  energy without entropy =       -7.84960842  energy(sigma->0) =       -7.84960842
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -79.1228       2 -79.1228
 
 
 
 E-fermi :   5.5660     XC(G=0):  -7.5808     alpha+bet :-11.7315


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4914      2.00000
      2       5.3112      2.00000
      3       5.3112      2.00000
      4       5.3112      2.00000
      5       9.0299      0.00000
      6       9.0300      0.00000
      7       9.0300      0.00000
      8      10.0024      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9161      2.00000
      2      -1.9754      2.00000
      3       4.1061      2.00000
      4       4.1061      2.00000
      5       7.9728      0.00000
      6       9.8041      0.00000
      7       9.8041      0.00000
      8      14.0982      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.9288      2.00000
      2      -2.9288      2.00000
      3       2.3959      2.00000
      4       2.3959      2.00000
      5       7.0191      0.00000
      6       7.0192      0.00000
      7      16.9059      0.00000
      8      16.9059      0.00000

 k-point     4 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4913      2.00000
      2       5.3138      2.00000
      3       5.3138      2.00000
      4       5.3301      2.00000
      5       9.0302      0.00000
      6       9.0440      0.00000
      7       9.0440      0.00000
      8      10.1849      0.00000

 k-point     5 :       0.1000    0.0000    0.1000
  band No.  band energies     occupation 
      1      -7.9320      2.00000
      2       3.9163      2.00000
      3       4.2722      2.00000
      4       4.2787      2.00000
      5       8.6168      0.00000
      6       9.6720      0.00000
      7       9.7195      0.00000
      8      10.8220      0.00000

 k-point     6 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.9644      2.00000
      2       2.6040      2.00000
      3       3.7715      2.00000
      4       3.7717      2.00000
      5       7.8168      0.00000
      6      10.3324      0.00000
      7      11.2318      0.00000
      8      11.2937      0.00000

 k-point     7 :       0.3000    0.0000    0.3000
  band No.  band energies     occupation 
      1      -5.7751      2.00000
      2       0.8774      2.00000
      3       3.1645      2.00000
      4       3.1646      2.00000
      5       7.1761      0.00000
      6       8.7696      0.00000
      7      13.1602      0.00000
      8      13.1908      0.00000

 k-point     8 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.4408      2.00000
      2      -1.0373      2.00000
      3       2.6568      2.00000
      4       2.6568      2.00000
      5       6.8837      0.00000
      6       7.6307      0.00000
      7      15.1777      0.00000
      8      15.1868      0.00000

 k-point     9 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.9288      2.00000
      2      -2.9287      2.00000
      3       2.3959      2.00000
      4       2.3959      2.00000
      5       7.0192      0.00000
      6       7.0192      0.00000
      7      16.9208      0.00000
      8      17.0277      0.00000

 k-point    10 :       0.5000    0.0500    0.5500
  band No.  band energies     occupation 
      1      -2.9129      2.00000
      2      -2.9128      2.00000
      3       2.2941      2.00000
      4       2.2941      2.00000
      5       7.2376      0.00000
      6       7.2377      0.00000
      7      16.4053      0.00000
      8      16.7348      0.00000

 k-point    11 :       0.5000    0.1000    0.6000
  band No.  band energies     occupation 
      1      -2.7671      2.00000
      2      -2.7670      2.00000
      3       2.1427      2.00000
      4       2.1427      2.00000
      5       7.8449      0.00000
      6       7.8453      0.00000
      7      15.1527      0.00000
      8      15.2549      0.00000

 k-point    12 :       0.5000    0.1500    0.6500
  band No.  band energies     occupation 
      1      -2.6725      2.00000
      2      -2.6722      2.00000
      3       1.9000      2.00000
      4       1.9001      2.00000
      5       8.7215      0.00000
      6       8.7259      0.00000
      7      13.7766      0.00000
      8      13.9711      0.00000

 k-point    13 :       0.5000    0.2000    0.7000
  band No.  band energies     occupation 
      1      -2.5951      2.00000
      2      -2.5950      2.00000
      3       1.7189      2.00000
      4       1.7190      2.00000
      5       9.7601      0.00000
      6       9.7684      0.00000
      7      12.4450      0.00000
      8      12.5033      0.00000

 k-point    14 :       0.5000    0.2500    0.7500
  band No.  band energies     occupation 
      1      -2.5650      2.00000
      2      -2.5649      2.00000
      3       1.6527      2.00000
      4       1.6527      2.00000
      5      10.5917      0.00000
      6      10.6011      0.00000
      7      11.5213      0.00000
      8      11.5603      0.00000

 k-point    15 :       0.4750    0.2750    0.7500
  band No.  band energies     occupation 
      1      -2.7974      2.00000
      2      -2.3572      2.00000
      3       1.4828      2.00000
      4       1.8926      2.00000
      5       9.9113      0.00000
      6      10.6632      0.00000
      7      11.8770      0.00000
      8      11.9237      0.00000

 k-point    16 :       0.4500    0.3000    0.7500
  band No.  band energies     occupation 
      1      -2.9858      2.00000
      2      -2.2326      2.00000
      3       1.3405      2.00000
      4       2.2252      2.00000
      5       9.0338      0.00000
      6      10.6129      0.00000
      7      12.4356      0.00000
      8      12.6121      0.00000

 k-point    17 :       0.4250    0.3250    0.7500
  band No.  band energies     occupation 
      1      -3.1255      2.00000
      2      -2.1690      2.00000
      3       1.2326      2.00000
      4       2.5905      2.00000
      5       8.2736      0.00000
      6      10.5492      0.00000
      7      13.0626      0.00000
      8      13.4170      0.00000

 k-point    18 :       0.4000    0.3500    0.7500
  band No.  band energies     occupation 
      1      -3.2122      2.00000
      2      -2.1426      2.00000
      3       1.1650      2.00000
      4       2.8925      2.00000
      5       7.7374      0.00000
      6      10.5002      0.00000
      7      13.6874      0.00000
      8      14.3407      0.00000

 k-point    19 :       0.3750    0.3750    0.7500
  band No.  band energies     occupation 
      1      -3.2415      2.00000
      2      -2.1358      2.00000
      3       1.1420      2.00000
      4       3.0141      2.00000
      5       7.5385      0.00000
      6      10.4847      0.00000
      7      14.1386      0.00000
      8      14.6705      0.00000

 k-point    20 :       0.3000    0.3000    0.6000
  band No.  band energies     occupation 
      1      -4.3010      2.00000
      2      -1.1455      2.00000
      3       1.1771      2.00000
      4       3.6549      2.00000
      5       8.2839      0.00000
      6      12.3600      0.00000
      7      12.4326      0.00000
      8      13.4495      0.00000

 k-point    21 :       0.2250    0.2250    0.4500
  band No.  band energies     occupation 
      1      -5.6321      2.00000
      2       0.2207      2.00000
      3       2.0367      2.00000
      4       4.3266      2.00000
      5       9.1403      0.00000
      6      10.9001      0.00000
      7      10.9735      0.00000
      8      12.4004      0.00000

 k-point    22 :       0.1500    0.1500    0.3000
  band No.  band energies     occupation 
      1      -6.8624      2.00000
      2       1.8869      2.00000
      3       3.2445      2.00000
      4       4.7391      2.00000
      5       9.5687      0.00000
      6       9.7823      0.00000
      7       9.8764      0.00000
      8      12.1208      0.00000

 k-point    23 :       0.0750    0.0750    0.1500
  band No.  band energies     occupation 
      1      -7.8885      2.00000
      2       3.5572      2.00000
      3       4.1971      2.00000
      4       4.6450      2.00000
      5       9.1335      0.00000
      6       9.2838      0.00000
      7       9.3959      0.00000
      8      11.1464      0.00000

 k-point    24 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4913      2.00000
      2       5.3138      2.00000
      3       5.3138      2.00000
      4       5.3301      2.00000
      5       9.0302      0.00000
      6       9.0440      0.00000
      7       9.0440      0.00000
      8      10.1849      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
 17.816  24.857  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 24.857  34.686  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.071  -0.000  -0.000   7.589  -0.000  -0.000
 -0.000  -0.000  -0.000   4.071  -0.000  -0.000   7.589  -0.000
 -0.000  -0.000  -0.000  -0.000   4.071  -0.000  -0.000   7.589
 -0.000  -0.000   7.589  -0.000  -0.000  14.156  -0.000  -0.000
 -0.000  -0.000  -0.000   7.589  -0.000  -0.000  14.156  -0.000
 -0.000  -0.000  -0.000  -0.000   7.589  -0.000  -0.000  14.156
 total augmentation occupancy for first ion, spin component:           1
 11.660  -5.792  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -5.792   2.891   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   4.243  -0.000  -0.000  -1.094   0.000   0.000
 -0.000   0.000  -0.000   4.243  -0.000   0.000  -1.093   0.000
 -0.000   0.000  -0.000  -0.000   4.243   0.000   0.000  -1.094
  0.000  -0.000  -1.094   0.000   0.000   0.291  -0.000  -0.000
  0.000  -0.000   0.000  -1.093   0.000  -0.000   0.291  -0.000
  0.000  -0.000   0.000   0.000  -1.094  -0.000  -0.000   0.291


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


    CHARGE:  cpu time    0.0032: real time    0.0032
    FORLOC:  cpu time    0.0010: real time    0.0008
    FORHF :  cpu time    0.5859: real time    0.5878
    FORNL :  cpu time    0.0094: real time    0.0099
    FORCOR:  cpu time    0.1491: real time    0.1502
    FORHAR:  cpu time    0.0037: real time    0.0037
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      245.34
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     3.348920236  0.000000000  1.933500000     0.298603708 -0.105572353  0.000000000
     1.116306745  3.157392278  1.933500000     0.000000000  0.316717060  0.000000000
     0.000000000  0.000000000  3.867000000    -0.149301854 -0.105572353  0.258598397

  length of vectors
     3.867000000  3.866999999  3.867000000     0.316717060  0.316717060  0.316717060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.530E-04 0.483E-04 0.110E-03   0.348E-08 0.688E-08 0.258E-14   -.677E-16 -.694E-17 -.833E-16   -.227E-07 -.282E-07 -.568E-07
   -.520E-04 -.475E-04 -.108E-03   -.348E-08 -.688E-08 -.249E-14   0.572E-16 -.694E-17 0.694E-16   -.123E-06 -.119E-06 -.241E-06
 -----------------------------------------------------------------------------------------------
   0.935E-06 0.812E-06 0.181E-05   0.204E-15 0.908E-16 0.942E-16   -.104E-16 -.139E-16 -.139E-16   -.146E-06 -.147E-06 -.297E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      1.11631      0.78935      1.93350         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.84960842 eV

  energy  without entropy=       -7.84960842  energy(sigma->0) =       -7.84960842
 


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


    POTLOK:  cpu time    0.1522: real time    0.1541


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


     LOOP+:  cpu time    8.3579: real time    8.8795
    4ORBIT:  cpu time    0.0010: real time    0.0016

 total amount of memory used by VASP MPI-rank0    34993. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        578. kBytes
   fftplans  :       1184. kBytes
   grid      :       1806. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        233. kBytes
   wavefun   :       1182. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       13.095
                            User time (sec):       12.898
                          System time (sec):        0.197
                         Elapsed time (sec):       13.708
  
                   Maximum memory used (kb):      120436.
                   Average memory used (kb):           0.
  
                          Minor page faults:        31234
                          Major page faults:           29
                 Voluntary context switches:           55
