 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 07 2018 19:26:33) complex          
  
 executed on             LinuxIFC date 2021.03.12  12:00:15
 running on   36 total cores
 distrk:  each k-point on   36 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   6 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mo_pv 04Feb2005               
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mo_pv 04Feb2005               
   VRHFIN =Mo: 4p5s4d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1284.3008 eV,   94.3934 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mo_pv 04Feb2005                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   95.940; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.700    outmost cutoff radius                                   
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)           
   ENMAX  =  224.584; ENMIN  =  168.438 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  392.427                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.754    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.815    radius for radial grids                                 
   RDEPT  =    2.166    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   11 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -19819.0341   2.0000                                         
     2  0  0.50     -2799.0127   2.0000                                         
     2  1  1.50     -2502.0276   6.0000                                         
     3  0  0.50      -476.4449   2.0000                                         
     3  1  1.50      -379.1496   6.0000                                         
     3  2  2.50      -220.9367  10.0000                                         
     4  0  0.50       -64.3378   2.0000                                         
     4  1  1.50       -38.4773   6.0000                                         
     4  2  2.50        -3.7535   5.0000                                         
     5  0  0.50        -4.0862   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -38.4772993     23  2.500                                             
     1     -2.7211652     23  2.500                                             
     2     -3.7534941     23  2.500                                             
     2     -5.1140767     23  2.500                                             
     0     -4.0861640     23  2.700                                             
     0     27.2116520     23  2.700                                             
     3     -4.0817478     23  2.600                                             
  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=           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
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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 Mo_pv 04Feb2005               :
 energy of atom  1       EATOM=-1284.3008
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0057 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0168 (will be added to EATOM!!)
 
 
 POSCAR: Ru C 0                                  
  positions in direct lattice
  velocities in cartesian coordinates
 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  0.500  0.488  0.476-   2 2.06   6 2.06   4 2.06   7 2.06   5 2.06   3 2.06
   2  0.500  0.488  0.574-  13 1.16   1 2.06
   3  0.500  0.588  0.476-  10 1.16   1 2.06
   4  0.500  0.488  0.378-   9 1.16   1 2.06
   5  0.397  0.488  0.476-  12 1.16   1 2.06
   6  0.500  0.388  0.476-  11 1.16   1 2.06
   7  0.603  0.488  0.476-   8 1.16   1 2.06
   8  0.661  0.488  0.476-   7 1.16
   9  0.500  0.488  0.323-   4 1.16
  10  0.500  0.645  0.476-   3 1.16
  11  0.500  0.331  0.476-   6 1.16
  12  0.339  0.488  0.476-   5 1.16
  13  0.500  0.488  0.629-   2 1.16
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: K-Points                                

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
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      The number of bands has been changed from the values supplied          |
|      in the INCAR file. This is a result of running the parallel version.   |
|      The orbitals not found in the WAVECAR file will be initialized with    |
|      random numbers, which is usually adequate. For correlated              |
|      calculations, however, you should redo the groundstate calculation.    |
|      I found NBANDS    =       56  now  NBANDS  =      60                   |
|                                                                             |
 ----------------------------------------------------------------------------- 



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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     60
   number of dos      NEDOS =   2000   number of ions     NIONS =     13
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  27988
   dimension x,y,z NGX =   160 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   320 NGYF=  336 NGZF=  336
   support grid    NGXF=   320 NGYF=  336 NGZF=  336
   ions per type =               1   6   6
   NGX,Y,Z   is equivalent  to a cutoff of  13.30, 13.62, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.60, 27.25, 26.60 a.u.

 SYSTEM =  Fe91                                    
 POSCAR =  Ru C 0                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    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  =  600.0 eV  44.10 Ry    6.64 a.u.  39.94 40.94 41.94*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    650;   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   0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =     -1    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   =     -1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.4000    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=  -0.914E-26a.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 =  95.94 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      72.0000    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  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.42E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     662.31      4469.47
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.332291  0.627938  1.502314  0.110417
  Thomas-Fermi vector in A             =   1.229173
 
 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       =     12    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
   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
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           24
 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  =   0.02


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


  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: K-Points                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: K-Points                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.49999997  0.48780565  0.47619050
   0.50000002  0.48780555  0.57407522
   0.50000002  0.58808138  0.47619044
   0.49999999  0.48780560  0.37830527
   0.39721987  0.48780559  0.47619051
   0.50000002  0.38753297  0.47619049
   0.60278004  0.48780557  0.47619044
   0.66069288  0.48780349  0.47619051
   0.49999998  0.48780352  0.32314909
   0.50000002  0.64457539  0.47619052
   0.50000001  0.33103162  0.47619044
   0.33930719  0.48780358  0.47619045
   0.49999999  0.48780352  0.62923231
 
 position of ions in cartesian coordinates  (Angst):
   9.99999935 10.00001575 10.00000052
  10.00000034 10.00001380 12.05557971
  10.00000045 12.05566820  9.99999918
   9.99999988 10.00001476  7.94441057
   7.94439730 10.00001453 10.00000065
  10.00000047  7.94442589 10.00000033
  12.05560085 10.00001416  9.99999931
  13.21385763  9.99997165 10.00000078
   9.99999954  9.99997206  6.78613096
  10.00000038 13.21379546 10.00000084
  10.00000020  6.78614831  9.99999923
   6.78614389  9.99997333  9.99999945
   9.99999972  9.99997211 13.21387847
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  287181

 maximum and minimum number of plane-waves per node :     47876    47835

 maximum number of plane-waves:    287181
 maximum index in each direction: 
   IXMAX=   39   IYMAX=   40   IZMAX=   41
   IXMIN=  -39   IYMIN=  -40   IZMIN=  -41


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


 total amount of memory used by VASP MPI-rank0   220981. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      30616. kBytes
   fftplans  :      56788. kBytes
   grid      :      95872. kBytes
   one-center:         46. kBytes
   wavefun   :       7659. kBytes
 
     INWAV:  cpu time    0.7976: real time    0.8080
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 79   NGY = 81   NGZ = 83
  (NGX  =320   NGY  =336   NGZ  =336)
  gives a total of 531117 points

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


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


 Maximum index for augmentation-charges          425 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.086
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0020: real time    0.0020


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


    POTLOK:  cpu time    0.8367: real time    0.8407
    SETDIJ:  cpu time    0.0031: real time    0.0032
     EDDAV:  cpu time    2.7895: real time    2.7969
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.2657: real time    0.2664
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    3.9164: real time    3.9286

 eigenvalue-minimisations  :   108
 total energy-change (2. order) :-0.1051462E+03  (-0.4858383E-06)
 number of electron      71.9999994 magnetization 
 augmentation part        8.6597740 magnetization 

 Broyden mixing:
  rms(total) = 0.21450E-03    rms(broyden)= 0.21447E-03
  rms(prec ) = 0.23055E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.16347161
  Ewald energy   TEWEN  =      6000.22907061
  -Hartree energ DENC   =     -9952.26850894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       282.58084879
  PAW double counting   =      6873.92989008    -6875.81650250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1198.33788695
  atomic energy  EATOM  =      4761.37342405
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.14619326 eV

  energy without entropy =     -105.14619326  energy(sigma->0) =     -105.14619326


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




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


    POTLOK:  cpu time    0.8206: real time    0.8250
    SETDIJ:  cpu time    0.0026: real time    0.0026
    EDDIAG:  cpu time    0.5579: real time    0.5592
  RMM-DIIS:  cpu time    2.3714: real time    2.3772
    ORTHCH:  cpu time    0.0193: real time    0.0193
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    3.7720: real time    3.7836

 eigenvalue-minimisations  :    55
 total energy-change (2. order) : 0.7638209E-07  ( 0.0000000E+00)
 number of electron      71.9999994 magnetization 
 augmentation part        8.6597740 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.16347161
  Ewald energy   TEWEN  =      6000.22907061
  -Hartree energ DENC   =     -9952.27907218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       282.58146291
  PAW double counting   =      6873.95056160    -6875.83721484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1198.32789694
  atomic energy  EATOM  =      4761.37342405
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.14619318 eV

  energy without entropy =     -105.14619318  energy(sigma->0) =     -105.14619318


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




 average (electrostatic) potential at core
  the test charge radii are     1.1533  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -77.5508       2 -61.9578       3 -61.9584       4 -61.9578       5 -61.9580
       6 -61.9579       7 -61.9580       8 -83.0290       9 -83.0287      10 -83.0303
      11 -83.0287      12 -83.0290      13 -83.0285
 
 
 
 E-fermi :  -6.3371     XC(G=0):  -0.3251     alpha+bet : -0.1575


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -39.5647      2.00000
      2     -39.5647      2.00000
      3     -39.5647      2.00000
      4     -28.8098      2.00000
      5     -28.7939      2.00000
      6     -28.7926      2.00000
      7     -28.7918      2.00000
      8     -28.7892      2.00000
      9     -28.7885      2.00000
     10     -14.8334      2.00000
     11     -14.1443      2.00000
     12     -14.1442      2.00000
     13     -13.9224      2.00000
     14     -13.9223      2.00000
     15     -13.9222      2.00000
     16     -12.0263      2.00000
     17     -11.8129      2.00000
     18     -11.8126      2.00000
     19     -11.8123      2.00000
     20     -11.6035      2.00000
     21     -11.6033      2.00000
     22     -11.6030      2.00000
     23     -11.5980      2.00000
     24     -11.5979      2.00000
     25     -11.4145      2.00000
     26     -11.4143      2.00000
     27     -11.4139      2.00000
     28     -11.2766      2.00000
     29     -11.2764      2.00000
     30     -11.2760      2.00000
     31      -9.9918      2.00000
     32      -9.9916      2.00000
     33      -9.9915      2.00000
     34      -6.4330      2.00000
     35      -6.4329      2.00000
     36      -6.4329      2.00000
     37      -2.8735      0.00000
     38      -2.8734      0.00000
     39      -2.8733      0.00000
     40      -2.3602      0.00000
     41      -2.3601      0.00000
     42      -2.3600      0.00000
     43      -1.3020      0.00000
     44      -1.3018      0.00000
     45      -1.3018      0.00000
     46      -0.4714      0.00000
     47      -0.4714      0.00000
     48      -0.4714      0.00000
     49      -0.4592      0.00000
     50       0.0147      0.00000
     51       0.0156      0.00000
     52       0.1109      0.00000
     53       0.1154      0.00000
     54       0.1206      0.00000
     55       0.2177      0.00000
     56       0.4772      0.00000
     57       0.4933      0.00000
     58       0.6005      0.00000
     59       0.6520      0.00000
     60       0.6589      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
-29.474  -0.000   0.000  10.582   0.000  -0.000   0.000   0.000
 -0.000 -29.474  -0.000   0.000  10.582   0.000   0.000  -0.000
  0.000  -0.000 -29.474  -0.000   0.000  10.582  -0.000   0.000
 10.582   0.000  -0.000   3.338  -0.000   0.000  -0.000  -0.000
  0.000  10.582   0.000  -0.000   3.338  -0.000  -0.000  -0.000
 -0.000   0.000  10.582   0.000  -0.000   3.338  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -4.538  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -4.538
 -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
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -4.684  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -4.684
 -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
 -0.000   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
 total augmentation occupancy for first ion, spin component:           1
  1.993  -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   1.993  -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   1.993  -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
 -0.016  -0.000  -0.000   0.406   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   0.406  -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   0.406   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   1.118  -0.000  -0.000  -0.000  -0.000  -1.707   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   1.118  -0.000  -0.000   0.000   0.000  -1.707   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  12.071   0.000  -0.000   0.000   0.000 -14.561  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   1.118  -0.000   0.000   0.000  -0.000  -1.707   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  12.070  -0.000  -0.000   0.000   0.000 -14.560
 -0.000   0.000   0.000   0.000   0.000  -0.000  -1.707   0.000   0.000   0.000  -0.000   3.343  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -1.707   0.000   0.000  -0.000  -0.000   3.343  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000 -14.561  -0.000   0.000  -0.000  -0.000  17.583   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -1.707   0.000  -0.000  -0.000   0.000   3.343  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000 -14.560  -0.000   0.000  -0.000  -0.000  17.583
 -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  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.479   6.769   4.693  11.942
    2        0.980   1.537   0.000   2.516
    3        0.980   1.537   0.000   2.517
    4        0.980   1.537   0.000   2.517
    5        0.980   1.537   0.000   2.517
    6        0.980   1.537   0.000   2.517
    7        0.980   1.537   0.000   2.517
    8        1.612   3.532   0.000   5.144
    9        1.612   3.532   0.000   5.144
   10        1.612   3.532   0.000   5.144
   11        1.612   3.532   0.000   5.144
   12        1.612   3.532   0.000   5.144
   13        1.612   3.532   0.000   5.144
--------------------------------------------------
tot         16.030  37.182   4.693  57.905
 
    CHARGE:  cpu time    0.2627: real time    0.2634
    FORLOC:  cpu time    0.0902: real time    0.0904
    FORNL :  cpu time    0.3575: real time    0.3585
    STRESS:  cpu time    2.1880: real time    2.1933
    FORCOR:  cpu time    0.8778: real time    0.8800
    FORHAR:  cpu time    0.2647: real time    0.2653
    MIXING:  cpu time    0.0206: real time    0.0207
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.16347     3.16347     3.16347
  Ewald    2120.24399  1999.85354  1880.12980    -0.00063     0.00084     0.00070
  Hartree  3436.56714  3317.20359  3198.52802    -0.00040     0.00032     0.00032
  E(xc)    -319.02238  -319.02235  -319.02240    -0.00000     0.00000     0.00000
  Local   -6473.41358 -6233.64871 -5995.26744     0.00098    -0.00105    -0.00093
  n-local  -129.79429  -129.79729  -129.79251     0.00001     0.00001     0.00002
  augment    99.21054    99.20967    99.21066     0.00001    -0.00001    -0.00001
  Kinetic  1262.67369  1262.67726  1262.67210     0.00004    -0.00007    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.37143    -0.36084    -0.37830     0.00002     0.00005     0.00009
  in kB      -0.06912    -0.06715    -0.07039     0.00000     0.00001     0.00002
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.364E-03 -.111E-01 0.109E-02   -.280E-03 0.103E-01 -.925E-03   -.377E-04 0.116E-02 -.173E-03   -.414E-04 0.295E-04 -.280E-04
   -.218E-03 -.888E-02 -.759E+02   0.219E-03 0.941E-02 0.565E+02   -.383E-05 -.721E-03 0.194E+02   -.184E-05 0.480E-05 0.609E-03
   -.144E-03 -.754E+02 0.447E-03   0.132E-03 0.560E+02 -.453E-03   0.728E-05 0.194E+02 0.354E-04   0.934E-06 0.541E-03 -.105E-04
   -.113E-03 -.918E-02 0.759E+02   0.963E-04 0.972E-02 -.565E+02   0.561E-05 -.734E-03 -.194E+02   0.408E-05 0.982E-07 -.598E-03
   0.749E+02 -.884E-02 -.302E-03   -.556E+02 0.938E-02 0.321E-03   -.194E+02 -.710E-03 -.158E-04   -.485E-03 -.122E-04 -.164E-05
   -.156E-03 0.754E+02 -.230E-03   0.138E-03 -.561E+02 0.243E-03   0.196E-05 -.194E+02 -.127E-04   0.557E-05 -.518E-03 -.570E-06
   -.749E+02 -.909E-02 0.402E-03   0.556E+02 0.963E-02 -.414E-03   0.194E+02 -.740E-03 0.276E-04   0.480E-03 0.973E-05 -.506E-05
   -.462E+03 0.913E-02 -.306E-03   0.522E+03 -.115E-01 0.383E-03   -.600E+02 0.212E-02 -.101E-03   0.143E-02 0.297E-04 0.131E-04
   0.683E-04 0.915E-02 0.465E+03   -.822E-04 -.115E-01 -.525E+03   0.230E-04 0.216E-02 0.600E+02   -.433E-05 0.451E-05 -.648E-03
   -.590E-04 -.464E+03 -.333E-03   0.468E-04 0.524E+03 0.441E-03   0.230E-04 -.600E+02 -.113E-03   -.386E-05 0.105E-02 0.743E-06
   0.103E-04 0.464E+03 0.229E-03   -.403E-04 -.524E+03 -.276E-03   0.269E-04 0.600E+02 0.495E-04   0.737E-05 -.104E-02 -.525E-07
   0.462E+03 0.885E-02 0.217E-03   -.522E+03 -.111E-01 -.271E-03   0.600E+02 0.208E-02 0.585E-04   -.143E-02 -.140E-04 -.258E-05
   0.102E-03 0.899E-02 -.465E+03   -.134E-03 -.113E-01 0.525E+03   0.418E-04 0.209E-02 -.600E+02   -.993E-06 0.850E-05 0.649E-03
 -----------------------------------------------------------------------------------------------
   -.282E-03 0.161E-02 -.943E-03   0.107E-13 -.142E-13 -.341E-12   0.275E-03 -.151E-02 0.963E-03   -.362E-04 0.885E-04 -.243E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.00000     10.00002     10.00000         0.000008      0.000303     -0.000039
     10.00000     10.00001     12.05558        -0.000001     -0.000206      0.015842
     10.00000     12.05567     10.00000        -0.000001     -0.001419      0.000020
     10.00000     10.00001      7.94441        -0.000004     -0.000210     -0.013928
      7.94440     10.00001     10.00000        -0.011342     -0.000199      0.000001
     10.00000      7.94443     10.00000        -0.000007     -0.013146     -0.000001
     12.05560     10.00001     10.00000         0.011657     -0.000212      0.000011
     13.21386      9.99997     10.00000        -0.004754     -0.000253     -0.000011
     10.00000      9.99997      6.78613         0.000008     -0.000236      0.007643
     10.00000     13.21380     10.00000         0.000010      0.008639     -0.000004
     10.00000      6.78615     10.00000         0.000008      0.007419      0.000002
      6.78614      9.99997     10.00000         0.004404     -0.000237      0.000003
     10.00000      9.99997     13.21388         0.000012     -0.000243     -0.009539
 -----------------------------------------------------------------------------------
    total drift:                               -0.000043      0.000187     -0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -105.14619318 eV

  energy  without entropy=     -105.14619318  energy(sigma->0) =     -105.14619318
 


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


    POTLOK:  cpu time    0.8133: real time    0.8168


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


 writing wavefunctions
     LOOP+:  cpu time   50.5216: real time   52.0605
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.479   6.769   4.693  11.942
    2        0.980   1.537   0.000   2.516
    3        0.980   1.537   0.000   2.517
    4        0.980   1.537   0.000   2.517
    5        0.980   1.537   0.000   2.517
    6        0.980   1.537   0.000   2.517
    7        0.980   1.537   0.000   2.517
    8        1.612   3.532   0.000   5.144
    9        1.612   3.532   0.000   5.144
   10        1.612   3.532   0.000   5.144
   11        1.612   3.532   0.000   5.144
   12        1.612   3.532   0.000   5.144
   13        1.612   3.532   0.000   5.144
--------------------------------------------------
tot         16.030  37.182   4.693  57.905
 

 total amount of memory used by VASP MPI-rank0   220981. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      30616. kBytes
   fftplans  :      56788. kBytes
   grid      :      95872. kBytes
   one-center:         46. kBytes
   wavefun   :       7659. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       94.948
                            User time (sec):       89.527
                          System time (sec):        5.420
                         Elapsed time (sec):       96.803
  
                   Maximum memory used (kb):      394396.
                   Average memory used (kb):           0.
  
                          Minor page faults:        99263
                          Major page faults:            7
                 Voluntary context switches:          472
