 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 07 2018 19:26:33) complex          
  
 executed on             LinuxIFC date 2021.03.14  20:52:47
 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 Cu_pv 06Sep2000               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Cu_pv 06Sep2000               
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  4120.1201 eV,  302.8203 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu_pv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   63.546; ZVAL   =   17.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.000; RWIGS  =    1.058    wigner-seitz radius (au A)           
   ENMAX  =  368.648; ENMIN  =  276.486 eV                                      
   RCLOC  =    1.304    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  758.233                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.046    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.558    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2467   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -72.1324777     23  1.700                                             
     1     -1.3605826     23  1.700                                             
     2     -5.0393776     23  2.000                                             
     2     -6.3999602     23  2.000                                             
     0     -4.6097062     23  1.800                                             
     0     14.1620818     23  1.800                                             
  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 H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
  PAW_PBE Cu_pv 06Sep2000               :
 energy of atom  1       EATOM=-4120.1201
 kinetic energy error for atom=    0.0195 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR: Ru C 0                                  
  positions in cartesian coordinates
  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  0.500  0.480  0.500-   2 1.41
   2  0.500  0.480  0.617-   1 1.41
 

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     0.000000     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
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     30
   number of dos      NEDOS =   2000   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 921600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10300
   dimension x,y,z NGX =    96 NGY =  100 NGZ =   96
   dimension x,y,z NGXF=   192 NGYF=  200 NGZF=  192
   support grid    NGXF=   192 NGYF=  200 NGZF=  192
   ions per type =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of  13.30, 13.30, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.60, 26.60, 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.  23.97 24.97 23.97*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  758.2 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
 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=  -0.329E-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 =  63.55  1.00
  Ionic Valenz
   ZVAL   =  17.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      18.0000    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 =  0.83E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     900.00      6073.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.352702  0.666511  1.692549  0.124399
  Thomas-Fermi vector in A             =   1.266362
 
 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           21
 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 :     1800.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.500000000  0.000000000     0.000000000  0.080000000  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.500000000 12.000000000     0.083333333  0.080000000  0.083333333


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     1800.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.500000000  0.000000000     0.000000000  0.080000000  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  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) 
   0.50000000  0.48000000  0.50000000
   0.50000000  0.48000000  0.61750000
 
 position of ions in cartesian coordinates  (Angst):
   6.00000000  6.00000000  6.00000000
   6.00000000  6.00000000  7.41000000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   59973

 maximum and minimum number of plane-waves per node :     10004     9988

 maximum number of plane-waves:     59973
 maximum index in each direction: 
   IXMAX=   23   IYMAX=   24   IZMAX=   23
   IXMIN=  -23   IYMIN=  -24   IZMIN=  -23


 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    65323. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3198. kBytes
   fftplans  :      12141. kBytes
   grid      :      19168. kBytes
   one-center:         15. kBytes
   wavefun   :        801. kBytes
 
     INWAV:  cpu time    0.1020: real time    0.1713
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 47   NGY = 49   NGZ = 47
  (NGX  =192   NGY  =200   NGZ  =192)
  gives a total of 108241 points

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


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


 Maximum index for augmentation-charges          101 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.146
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0017: real time    0.0017


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


    POTLOK:  cpu time    0.1544: real time    0.1568
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1823: real time    0.1827
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0239: real time    0.0239
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.3675: real time    0.3707

 eigenvalue-minimisations  :    60
 total energy-change (2. order) :-0.4301582E+01  (-0.3251615E+00)
 number of electron      18.0000031 magnetization 
 augmentation part       10.9592521 magnetization 

 Broyden mixing:
  rms(total) = 0.13777E+00    rms(broyden)= 0.13776E+00
  rms(prec ) = 0.16501E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.08878047
  Ewald energy   TEWEN  =      -369.57317916
  -Hartree energ DENC   =     -3205.95163441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.69415393
  PAW double counting   =      3580.22251282    -3731.98835416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -519.38244643
  atomic energy  EATOM  =      4132.58858456
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.30158237 eV

  energy without entropy =       -4.30158237  energy(sigma->0) =       -4.30158237


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




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


    POTLOK:  cpu time    0.1432: real time    0.1446
    SETDIJ:  cpu time    0.0017: real time    0.0017
    EDDIAG:  cpu time    0.0465: real time    0.0466
  RMM-DIIS:  cpu time    0.2046: real time    0.2052
    ORTHCH:  cpu time    0.0020: real time    0.0020
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0232: real time    0.0233
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.4262: real time    0.4286

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.2766288E-01  (-0.1400029E-01)
 number of electron      18.0000031 magnetization 
 augmentation part       10.8970609 magnetization 

 Broyden mixing:
  rms(total) = 0.96343E-01    rms(broyden)= 0.96318E-01
  rms(prec ) = 0.11012E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7664
  0.7664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.08878047
  Ewald energy   TEWEN  =      -369.57317916
  -Hartree energ DENC   =     -3212.80634997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.84571140
  PAW double counting   =      3598.69377482    -3751.06039720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -512.05084443
  atomic energy  EATOM  =      4132.58858456
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.27391949 eV

  energy without entropy =       -4.27391949  energy(sigma->0) =       -4.27391949


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




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


    POTLOK:  cpu time    0.1389: real time    0.1425
    SETDIJ:  cpu time    0.0016: real time    0.0016
    EDDIAG:  cpu time    0.0460: real time    0.0461
  RMM-DIIS:  cpu time    0.2203: real time    0.2209
    ORTHCH:  cpu time    0.0021: real time    0.0021
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0232: real time    0.0232
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.4368: real time    0.4410

 eigenvalue-minimisations  :    66
 total energy-change (2. order) : 0.1179076E-01  (-0.2863354E-02)
 number of electron      18.0000031 magnetization 
 augmentation part       10.9296457 magnetization 

 Broyden mixing:
  rms(total) = 0.49951E-01    rms(broyden)= 0.49946E-01
  rms(prec ) = 0.60282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4832
  2.3645  0.6019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.08878047
  Ewald energy   TEWEN  =      -369.57317916
  -Hartree energ DENC   =     -3211.05444385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.75929189
  PAW double counting   =      3598.49694405    -3750.45863586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -514.10947083
  atomic energy  EATOM  =      4132.58858456
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.26212873 eV

  energy without entropy =       -4.26212873  energy(sigma->0) =       -4.26212873


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




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


    POTLOK:  cpu time    0.1350: real time    0.1386
    SETDIJ:  cpu time    0.0017: real time    0.0017
    EDDIAG:  cpu time    0.0459: real time    0.0460
  RMM-DIIS:  cpu time    0.2031: real time    0.2036
    ORTHCH:  cpu time    0.0020: real time    0.0020
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0233: real time    0.0233
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.4156: real time    0.4198

 eigenvalue-minimisations  :    63
 total energy-change (2. order) : 0.6662164E-02  (-0.1410481E-02)
 number of electron      18.0000031 magnetization 
 augmentation part       10.9263600 magnetization 

 Broyden mixing:
  rms(total) = 0.13356E-01    rms(broyden)= 0.13354E-01
  rms(prec ) = 0.16630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5198
  2.3311  1.5941  0.6342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.08878047
  Ewald energy   TEWEN  =      -369.57317916
  -Hartree energ DENC   =     -3213.13637821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.76970400
  PAW double counting   =      3609.62336945    -3761.63376160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.98258609
  atomic energy  EATOM  =      4132.58858456
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.25546657 eV

  energy without entropy =       -4.25546657  energy(sigma->0) =       -4.25546657


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




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


    POTLOK:  cpu time    0.1332: real time    0.1367
    SETDIJ:  cpu time    0.0016: real time    0.0016
    EDDIAG:  cpu time    0.0460: real time    0.0461
  RMM-DIIS:  cpu time    0.2077: real time    0.2082
    ORTHCH:  cpu time    0.0020: real time    0.0020
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0230: real time    0.0231
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.4183: real time    0.4225

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.5030586E-03  (-0.1385787E-03)
 number of electron      18.0000031 magnetization 
 augmentation part       10.9218504 magnetization 

 Broyden mixing:
  rms(total) = 0.44721E-02    rms(broyden)= 0.44681E-02
  rms(prec ) = 0.72284E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5465
  2.5198  2.1246  0.6378  0.9037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.08878047
  Ewald energy   TEWEN  =      -369.57317916
  -Hartree energ DENC   =     -3213.63888182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.78301512
  PAW double counting   =      3610.10054154    -3762.21440892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.38941531
  atomic energy  EATOM  =      4132.58858456
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.25496351 eV

  energy without entropy =       -4.25496351  energy(sigma->0) =       -4.25496351


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




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


    POTLOK:  cpu time    0.1341: real time    0.1365
    SETDIJ:  cpu time    0.0016: real time    0.0016
    EDDIAG:  cpu time    0.0457: real time    0.0458
  RMM-DIIS:  cpu time    0.1910: real time    0.1915
    ORTHCH:  cpu time    0.0019: real time    0.0020
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3745: real time    0.3776

 eigenvalue-minimisations  :    55
 total energy-change (2. order) :-0.9071554E-04  (-0.8708445E-05)
 number of electron      18.0000031 magnetization 
 augmentation part       10.9218504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.08878047
  Ewald energy   TEWEN  =      -369.57317916
  -Hartree energ DENC   =     -3213.56941572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       108.78068643
  PAW double counting   =      3609.47778983    -3761.59042473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.45787591
  atomic energy  EATOM  =      4132.58858456
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.25505423 eV

  energy without entropy =       -4.25505423  energy(sigma->0) =       -4.25505423


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




 average (electrostatic) potential at core
  the test charge radii are     0.8297  0.5201
  (the norm of the test charge is              1.0000)
       1 -89.5208       2 -40.6365
 
 
 
 E-fermi :  -5.2700     XC(G=0):  -0.5607     alpha+bet : -0.0985


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -73.2597      2.00000
      2     -72.8843      2.00000
      3     -72.8843      2.00000
      4      -8.3397      2.00000
      5      -5.8921      2.00000
      6      -5.8920      2.00000
      7      -5.5907      2.00000
      8      -5.5907      2.00000
      9      -5.3954      2.00000
     10      -2.7522      0.00000
     11      -0.6105      0.00000
     12      -0.6034      0.00000
     13      -0.1872      0.00000
     14       0.6831      0.00000
     15       0.8001      0.00000
     16       0.8532      0.00000
     17       0.9864      0.00000
     18       1.0621      0.00000
     19       1.0895      0.00000
     20       1.5562      0.00000
     21       1.6084      0.00000
     22       1.6168      0.00000
     23       1.6889      0.00000
     24       1.7942      0.00000
     25       1.8140      0.00000
     26       1.8259      0.00000
     27       1.8584      0.00000
     28       1.9397      0.00000
     29       2.2998      0.00000
     30       2.3004      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
-74.405  -0.000   0.000  11.317   0.000  -0.000   0.000   0.216
 -0.000 -74.604  -0.000   0.000  11.406   0.000   0.000   0.000
  0.000  -0.000 -74.405  -0.000   0.000  11.317   0.000   0.000
 11.317   0.000  -0.000   5.256  -0.000   0.000  -0.000  -0.047
  0.000  11.406   0.000  -0.000   5.255  -0.000   0.000   0.000
 -0.000   0.000  11.317   0.000  -0.000   5.256   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000 -13.117  -0.000
  0.216   0.000   0.000  -0.047   0.000   0.000  -0.000 -13.244
 -0.000   0.188  -0.000  -0.000  -0.041   0.000  -0.000  -0.000
  0.000   0.000   0.216   0.000  -0.000  -0.047  -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 -13.572  -0.000
  0.212   0.000   0.000  -0.046   0.000   0.000  -0.000 -13.697
 -0.000   0.185  -0.000  -0.000  -0.040   0.000  -0.000  -0.000
  0.000   0.000   0.212   0.000  -0.000  -0.046  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.050  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.105  -0.000  -0.000  -0.004   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.000   0.000  -0.008  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.003   0.000  -0.000   0.000
 -0.000   1.999  -0.000  -0.000  -0.003  -0.000   0.000  -0.000  -0.026   0.000  -0.000  -0.000   0.000   0.021  -0.000   0.000
  0.000  -0.000   1.998   0.000  -0.000  -0.008   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.003   0.000
 -0.008  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.025   0.000   0.000   0.000   0.000   0.002  -0.000  -0.000  -0.000
 -0.000  -0.003  -0.000  -0.000   0.064  -0.000   0.000  -0.000  -0.258  -0.000  -0.000  -0.000  -0.000   0.361  -0.000   0.000
  0.000  -0.000  -0.008  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.025  -0.000   0.000  -0.000  -0.000   0.002   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   2.735   0.000  -0.000   0.000   0.000  -0.385  -0.000   0.000  -0.000  -0.000
  0.001  -0.000   0.000  -0.025  -0.000   0.000   0.000   2.376  -0.000   0.000  -0.000  -0.000  -0.192   0.000  -0.000   0.000
 -0.000  -0.026  -0.000   0.000  -0.258  -0.000  -0.000  -0.000   3.066  -0.000  -0.000   0.000   0.000  -1.654   0.000   0.000
  0.000   0.000   0.001   0.000  -0.000  -0.025   0.000   0.000  -0.000   2.376   0.000  -0.000  -0.000   0.000  -0.192  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   2.735  -0.000   0.000   0.000  -0.000  -0.385
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.385  -0.000   0.000  -0.000  -0.000   0.054   0.000   0.000   0.000   0.000
 -0.003   0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.192   0.000  -0.000   0.000   0.000   0.016  -0.000   0.000  -0.000
  0.000   0.021   0.000  -0.000   0.361  -0.000   0.000   0.000  -1.654   0.000   0.000   0.000  -0.000   2.064  -0.000   0.000
 -0.000  -0.000  -0.003  -0.000  -0.000   0.002  -0.000  -0.000   0.000  -0.192  -0.000   0.000   0.000  -0.000   0.016   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.385   0.000  -0.000   0.000   0.000   0.054
  0.000   0.217   0.000  -0.000   0.264  -0.000  -0.000   0.000  -2.248   0.000  -0.000   0.000  -0.000   1.614  -0.000   0.000
 -0.000  -0.106  -0.000   0.000   0.004   0.000   0.000  -0.000   0.138  -0.000   0.000  -0.000   0.000   0.006   0.000  -0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.371   6.022   9.036  15.429
    2        0.521   0.019   0.000   0.540
--------------------------------------------------
tot          0.891   6.041   9.036  15.969
 
    CHARGE:  cpu time    0.0229: real time    0.0230
    FORLOC:  cpu time    0.0072: real time    0.0072
    FORNL :  cpu time    0.0081: real time    0.0083
    STRESS:  cpu time    0.0624: real time    0.0627
    FORCOR:  cpu time    0.1372: real time    0.1376
    FORHAR:  cpu time    0.0364: real time    0.0365
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.08878     1.08878     1.08878
  Ewald    -173.99532  -196.60847     1.03063    -0.00000    -0.00000     0.00000
  Hartree  1051.46702  1029.18591  1133.33109    -0.00000    -0.00000    -0.00001
  E(xc)    -136.59773  -136.59774  -136.21292     0.00000     0.00000     0.00000
  Local   -1059.63129 -1014.73814 -1296.34017    -0.00000     0.00000     0.00002
  n-local   -93.54483   -93.54388   -96.04023    -0.00000    -0.00000     0.00000
  augment   187.89773   187.89817   180.15007     0.00000    -0.00000     0.00001
  Kinetic   223.29398   223.29422   213.97694    -0.00000     0.00000     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02167    -0.02115     0.98419    -0.00000     0.00000     0.00003
  in kB      -0.01929    -0.01882     0.87603    -0.00000     0.00000     0.00003
  external pressure =        0.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     1800.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.500000000  0.000000000     0.000000000  0.080000000  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.500000000 12.000000000     0.083333333  0.080000000  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.106E-03 -.979E-05 0.151E+03   -.158E-15 -.658E-16 -.122E+03   -.595E-04 -.413E-05 -.298E+02   0.175E-03 0.151E-04 -.232E-01
   -.481E-05 -.487E-06 -.119E+03   0.402E-16 0.140E-17 0.122E+03   -.103E-05 -.104E-06 -.251E+01   0.676E-05 0.588E-06 0.141E-01
 -----------------------------------------------------------------------------------------------
   -.111E-03 -.103E-04 0.323E+02   -.118E-15 -.644E-16 0.000E+00   -.606E-04 -.424E-05 -.323E+02   0.182E-03 0.157E-04 -.916E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.00000         0.000004      0.000001     -0.746985
      6.00000      6.00000      7.41000        -0.000004     -0.000001      0.746985
 -----------------------------------------------------------------------------------
    total drift:                                0.000010      0.000001     -0.025023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -4.25505423 eV

  energy  without entropy=       -4.25505423  energy(sigma->0) =       -4.25505423
 


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


    POTLOK:  cpu time    0.1332: real time    0.1336


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


 writing wavefunctions
     LOOP+:  cpu time    9.6206: real time    9.7524
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.371   6.022   9.036  15.429
    2        0.521   0.019   0.000   0.540
--------------------------------------------------
tot          0.891   6.041   9.036  15.969
 

 total amount of memory used by VASP MPI-rank0    65323. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3198. kBytes
   fftplans  :      12141. kBytes
   grid      :      19168. kBytes
   one-center:         15. kBytes
   wavefun   :        801. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       18.023
                            User time (sec):       16.750
                          System time (sec):        1.273
                         Elapsed time (sec):       18.650
  
                   Maximum memory used (kb):      111928.
                   Average memory used (kb):           0.
  
                          Minor page faults:        28648
                          Major page faults:            6
                 Voluntary context switches:          376
