 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  16:06:13
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = Pt-O-fcc small OER teaching
   ENCUT = 520
   EDIFF = 1e-6
   EDIFFG = -.02
   PREC = Accurate
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   NSW = 0
   IBRION = -1
   ISIF = 2
   POTIM = .3
   ISTART = 1
   ICHARG = 0
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LH5 = .FALSE.
   ISMEAR = 0
   SIGMA = .05
   ALGO = Normal
   NELM = 160
   ISPIN = 2
   MAGMOM = 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0
   NBANDS = 112
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = .5 .5 .5

 POTCAR:    PAW_PBE Pt 04Feb2005                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Pt 04Feb2005                  
   SHA256 =  3ed90460adef76debcff1cfb73ee1349b515b1a3db03439735b44de3a8db7dc8 Pt/POTCAR             
   COPYR  = (c) Copyright 04Feb2005 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Pt: s1d9                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   729.1176 eV,   53.5886 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Pt 04Feb2005                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.330    partial core radius                                                         
   POMASS =  195.080; ZVAL   =   10.000    mass and valenz                                          
   RCORE  =    2.600    outmost cutoff radius                                                       
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)                               
   ENMAX  =  230.283; ENMIN  =  172.712 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  358.966                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.658    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.761    radius for radial grids                                                     
   RDEPT  =    2.203    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   16 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -78401.1885   2.0000                                                             
     2  0  0.50    -13770.7750   2.0000                                                             
     2  1  1.50    -11931.0468   6.0000                                                             
     3  0  0.50     -3234.7234   2.0000                                                             
     3  1  1.50     -2699.2216   6.0000                                                             
     3  2  2.50     -2119.5714  10.0000                                                             
     4  0  0.50      -695.1528   2.0000                                                             
     4  1  1.50      -519.6034   6.0000                                                             
     4  2  2.50      -306.6786  10.0000                                                             
     4  3  3.50       -70.1041  14.0000                                                             
     5  0  0.50      -101.7747   2.0000                                                             
     5  1  1.50       -55.9873   6.0000                                                             
     5  2  2.50        -6.1423   9.0000                                                             
     6  0  0.50        -5.6573   1.0000                                                             
     6  1  1.50        -6.8029   0.0000                                                             
     5  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -6.1423404     23  2.500                                                                 
     2     -7.5029230     23  2.500                                                                 
     0     -5.6573207     23  2.500                                                                 
     0      0.7416693     23  2.500                                                                 
     1     -2.7211652     23  2.600                                                                 
     1     20.4087390     23  2.600                                                                 
     3     -1.3605826     23  2.500                                                                 
  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=            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
  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  =            6
   number of lm-projection operators is LMMAX =           18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   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 Pt 04Feb2005                  :
 energy of atom  1       EATOM= -729.1176
 kinetic energy error for atom=    0.0032 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Pt O
  positions in direct lattice
  velocities in cartesian coordinates


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.167  0.167  0.390-   3 2.77   3 2.77   4 2.77   4 2.77   2 2.77   2 2.77   5 2.77   8 2.77
                             6 2.77
   2  0.667  0.167  0.390-   4 2.77   3 2.77   4 2.77   3 2.77   1 2.77   1 2.77   6 2.77   7 2.77
                             5 2.77
   3  0.167  0.667  0.390-   1 2.77   1 2.77   2 2.77   2 2.77   4 2.77   4 2.77   6 2.77   7 2.77
                             8 2.77
   4  0.667  0.667  0.390-   2 2.77   1 2.77   2 2.77   1 2.77   3 2.77   3 2.77   5 2.77   8 2.77
                             7 2.77
   5  0.833  0.333  0.500-   7 2.77   7 2.77   8 2.77   8 2.77   6 2.77   6 2.77   1 2.77   4 2.77
                             2 2.77  12 2.86  11 2.91   9 2.91
   6  0.333  0.333  0.500-   8 2.77   7 2.77   8 2.77   7 2.77   5 2.77   5 2.77   2 2.77   3 2.77
                             1 2.77  12 2.86  11 2.91  10 2.91
   7  0.833  0.833  0.500-   5 2.77   5 2.77   6 2.77   6 2.77   8 2.77   8 2.77   2 2.77   3 2.77
                             4 2.77  11 2.85  10 2.85   9 2.85
   8  0.333  0.833  0.500-   6 2.77   5 2.77   6 2.77   5 2.77   7 2.77   7 2.77   1 2.77   4 2.77
                             3 2.77  12 2.86  10 2.91   9 2.91
   9  0.993  0.993  0.617-  13 2.04  11 2.65  10 2.65  12 2.77  12 2.77   7 2.85  10 2.89  11 2.89
                             8 2.91   5 2.91
  10  0.515  0.993  0.617-  13 2.04  11 2.65   9 2.65  12 2.77  12 2.77   7 2.85   9 2.89  11 2.89
                             8 2.91   6 2.91
  11  0.993  0.515  0.617-  13 2.04  10 2.65   9 2.65  12 2.77  12 2.77   7 2.85   9 2.89  10 2.89
                             5 2.91   6 2.91
  12  0.500  0.500  0.615-  10 2.77   9 2.77  11 2.77  11 2.77   9 2.77  10 2.77   6 2.86   8 2.86
                             5 2.86
  13  0.167  0.167  0.674-  10 2.04   9 2.04  11 2.04
 

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


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

                                     Primitive cell                                     

  volume of cell :     546.3187

  direct lattice vectors                    reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687

  position of ions in fractional coordinates (direct lattice)
     0.166666667  0.166666667  0.389741495
     0.666666667  0.166666667  0.389741495
     0.166666667  0.666666667  0.389741495
     0.666666667  0.666666667  0.389741495
     0.833333333  0.333333333  0.500000000
     0.333333333  0.333333333  0.500000000
     0.833333333  0.833333333  0.500000000
     0.333333333  0.833333333  0.500000000
     0.992603369  0.992603351  0.617440065
     0.514793288  0.992603331  0.617440065
     0.992603317  0.514793334  0.617440057
     0.499999990  0.499999990  0.615413201
     0.166666681  0.166666672  0.674240353

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13

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

 
 
 KPOINTS: TeachingGammaCentred                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.090192191 -0.052072486  0.000000000     0.500000000 -0.000000000  0.000000000
     0.000000000  0.104144972  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.048717687     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.104144972  0.104144972  0.048717687

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.090192 -0.052072  0.000000      1.000000
  0.090192  0.052072  0.000000      1.000000
  0.000000  0.104145  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    112
   number of dos      NEDOS =    301   number of ions     NIONS =     13
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 282240
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  31486
   dimension x,y,z NGX =    42 NGY =   42 NGZ =  160
   dimension x,y,z NGXF=    84 NGYF=   84 NGZF=  320
   support grid    NGXF=    84 NGYF=   84 NGZF=  320
   ions per type =              12   1
   NGX,Y,Z   is equivalent  to a cutoff of  12.60, 12.60, 12.96 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.19, 25.19, 25.92 a.u.

 SYSTEM =  Pt-O-fcc small OER teaching             
 POSCAR =  Pt O                                    

 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  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  10.31 10.31 38.17*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      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
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.3000    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 = 0.21E+47 mass=  -0.702E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 195.08 16.00
  Ionic Valenz
   ZVAL   =  10.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     126.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 =  0.22E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      42.02       283.60
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.003960  1.897209 13.713791  1.007935
  Thomas-Fermi vector in A             =   2.136545
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      T    correct potential (dipole corrections)
   IDIPOL     =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   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
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            49
 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  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: TeachingGammaCentred                    
   0.00000000  0.00000000  0.00000000       0.250
   0.09019219 -0.05207249  0.00000000       0.250
   0.09019219  0.05207249  0.00000000       0.250
   0.00000000  0.10414497  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: TeachingGammaCentred                    
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.16666667  0.16666667  0.38974150
   0.66666667  0.16666667  0.38974150
   0.16666667  0.66666667  0.38974150
   0.66666667  0.66666667  0.38974150
   0.83333333  0.33333333  0.50000000
   0.33333333  0.33333333  0.50000000
   0.83333333  0.83333333  0.50000000
   0.33333333  0.83333333  0.50000000
   0.99260337  0.99260335  0.61744006
   0.51479329  0.99260333  0.61744007
   0.99260332  0.51479333  0.61744006
   0.49999999  0.49999999  0.61541320
   0.16666668  0.16666667  0.67424035
 
 position of ions in cartesian coordinates  (Angst):
   1.38592929  0.80016665  8.00000000
   4.15778787  0.80016665  8.00000000
   2.77185858  3.20066660  8.00000000
   5.54371716  3.20066660  8.00000000
   5.54371716  1.60033330 10.26321306
   2.77185858  1.60033330 10.26321306
   6.92964646  4.00083325 10.26321306
   4.15778787  4.00083325 10.26321306
   8.25406845  4.76548858 12.67383787
   5.60522445  4.76548849 12.67383788
   6.92964637  2.47152274 12.67383770
   4.15778779  2.40049990 12.63223360
   1.38592938  0.80016667 13.83974480
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   14735
 k-point     2 :   0.5000 0.0000 0.0000  plane waves:   14748
 k-point     3 :   0.5000 0.5000 0.0000  plane waves:   14748
 k-point     4 :   0.0000 0.5000 0.0000  plane waves:   14748

 maximum and minimum number of plane-waves per node :     14748    14735

 maximum number of plane-waves:     14748
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   38
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -38


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


 total amount of memory used by VASP MPI-rank0   546547. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      20057. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     204172. kBytes
   one-center                              :        404. kBytes
   wavefun                                 :     214638. kBytes
 
     INWAV:  cpu time      0.1203: real time      0.1205
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 77
  (NGX  = 84   NGY  = 84   NGZ  =320)
  gives a total of  33957 points

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


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


 Maximum index for augmentation-charges         30383 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.217
 Maximum number of real-space cells   4x   4x   1
 Maximum number of reciprocal cells   2x   2x   6

    FEWALD:  cpu time      0.0102: real time      0.0102


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.1484: real time      0.1485
    SETDIJ:  cpu time      2.8838: real time      2.8843
     EDDAV:  cpu time      2.6878: real time      2.6888
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3836: real time      0.3836
    MIXING:  cpu time      0.1052: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time      6.2096: real time      6.2113

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.7606999E+02  (-0.4620909E-03)
 number of electron     126.0000011 magnetization       0.5458578
 augmentation part       37.8279709 magnetization       0.3115600

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.016177 electrons x Angstroem
 Tr[quadrupol]      -640.761940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000043 eV
 added-field ion interaction          0.144350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55492E-01    rms(broyden)= 0.55492E-01
  rms(prec ) = 0.74208E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.57028479
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.83950162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58347812
  PAW double counting   =     11175.96304164   -10871.24743806
  entropy T*S    EENTRO =        -0.01145605
  eigenvalues    EBANDS =      -462.14842166
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06998534 eV

  energy without entropy =      -76.05852929  energy(sigma->0) =      -76.06425732


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




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


    POTLOK:  cpu time      0.1125: real time      0.1126
    SETDIJ:  cpu time      2.8772: real time      2.8777
     EDDAV:  cpu time      2.4312: real time      2.4316
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3537: real time      0.3537
    MIXING:  cpu time      0.1064: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time      5.8819: real time      5.8829

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.1287960E+00  (-0.4656069E-01)
 number of electron     126.0000012 magnetization       0.5521524
 augmentation part       37.8161866 magnetization       0.0928443

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.045529 electrons x Angstroem
 Tr[quadrupol]      -640.733088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000343 eV
 added-field ion interaction         -0.406254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44815E+00    rms(broyden)= 0.44815E+00
  rms(prec ) = 0.56976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1018
  0.1018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.01938058
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39526.02024627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.59398197
  PAW double counting   =     11176.93733871   -10872.22187772
  entropy T*S    EENTRO =        -0.03198590
  eigenvalues    EBANDS =      -461.53540019
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.19878132 eV

  energy without entropy =      -76.16679543  energy(sigma->0) =      -76.18278838


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




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


    POTLOK:  cpu time      0.1125: real time      0.1126
    SETDIJ:  cpu time      2.8743: real time      2.8747
     EDDAV:  cpu time      2.3848: real time      2.3852
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3432: real time      0.3433
    MIXING:  cpu time      0.1045: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time      5.8201: real time      5.8211

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1277425E+00  (-0.2426273E-01)
 number of electron     126.0000011 magnetization       0.5518973
 augmentation part       37.8228152 magnetization       0.3040851

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.002579 electrons x Angstroem
 Tr[quadrupol]      -640.765341

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.023010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26582E-01    rms(broyden)= 0.26568E-01
  rms(prec ) = 0.31166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2241
  0.3341  0.1141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.44898694
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39526.19296458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58497639
  PAW double counting   =     11176.54475394   -10871.81862996
  entropy T*S    EENTRO =        -0.01316982
  eigenvalues    EBANDS =      -461.68501919
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.07103879 eV

  energy without entropy =      -76.05786897  energy(sigma->0) =      -76.06445388


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




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


    POTLOK:  cpu time      0.1113: real time      0.1114
    SETDIJ:  cpu time      2.8881: real time      2.8886
     EDDAV:  cpu time      2.4225: real time      2.4230
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3379: real time      0.3379
    MIXING:  cpu time      0.1051: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time      5.8656: real time      5.8667

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.3840484E-02  (-0.4992565E-03)
 number of electron     126.0000011 magnetization       0.5526429
 augmentation part       37.8248019 magnetization       0.2952233

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007071 electrons x Angstroem
 Tr[quadrupol]      -640.761003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11277E-01    rms(broyden)= 0.11275E-01
  rms(prec ) = 0.11777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3016
  0.5248  0.1135  0.2666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48906102
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97032711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58389042
  PAW double counting   =     11176.37205968   -10871.65632434
  entropy T*S    EENTRO =        -0.01415253
  eigenvalues    EBANDS =      -461.93143294
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06719831 eV

  energy without entropy =      -76.05304578  energy(sigma->0) =      -76.06012204


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




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


    POTLOK:  cpu time      0.1110: real time      0.1110
    SETDIJ:  cpu time      2.8868: real time      2.8883
     EDDAV:  cpu time      2.3533: real time      2.3539
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3418: real time      0.3419
    MIXING:  cpu time      0.1091: real time      0.1091
    --------------------------------------------
      LOOP:  cpu time      5.8028: real time      5.8051

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1027493E-03  (-0.2901799E-04)
 number of electron     126.0000011 magnetization       0.5530255
 augmentation part       37.8245166 magnetization       0.2984914

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006345 electrons x Angstroem
 Tr[quadrupol]      -640.761595

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.056618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47386E-02    rms(broyden)= 0.47383E-02
  rms(prec ) = 0.52902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3784
  0.5798  0.5798  0.1141  0.2398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48258895
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97936359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58384636
  PAW double counting   =     11176.23821384   -10871.52212304
  entropy T*S    EENTRO =        -0.01410290
  eigenvalues    EBANDS =      -461.91618266
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06709556 eV

  energy without entropy =      -76.05299265  energy(sigma->0) =      -76.06004411


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




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


    POTLOK:  cpu time      0.1138: real time      0.1139
    SETDIJ:  cpu time      2.8893: real time      2.8900
     EDDAV:  cpu time      2.3910: real time      2.3915
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3394: real time      0.3397
    MIXING:  cpu time      0.1090: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time      5.8433: real time      5.8449

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.2625842E-04  (-0.2130348E-05)
 number of electron     126.0000011 magnetization       0.5534387
 augmentation part       37.8249349 magnetization       0.2985668

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006426 electrons x Angstroem
 Tr[quadrupol]      -640.760978

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.057343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57007E-02    rms(broyden)= 0.57007E-02
  rms(prec ) = 0.63815E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4293
  0.7307  0.7307  0.1139  0.2536  0.3178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48331438
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.96073646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58424905
  PAW double counting   =     11176.18189939   -10871.46660952
  entropy T*S    EENTRO =        -0.01402772
  eigenvalues    EBANDS =      -461.93518591
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06706930 eV

  energy without entropy =      -76.05304158  energy(sigma->0) =      -76.06005544


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




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


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.8885: real time      2.8893
     EDDAV:  cpu time      2.3537: real time      2.3542
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3521: real time      0.3521
    MIXING:  cpu time      0.1018: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time      5.8087: real time      5.8102

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.9118638E-05  (-0.7362140E-06)
 number of electron     126.0000011 magnetization       0.5538012
 augmentation part       37.8248610 magnetization       0.2999140

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006426 electrons x Angstroem
 Tr[quadrupol]      -640.761504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.057336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41866E-02    rms(broyden)= 0.41866E-02
  rms(prec ) = 0.49494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5516
  1.0332  1.0332  0.1140  0.2421  0.4437  0.4437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48330756
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97199164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58422775
  PAW double counting   =     11176.14861207   -10871.43334444
  entropy T*S    EENTRO =        -0.01404932
  eigenvalues    EBANDS =      -461.92384966
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06706018 eV

  energy without entropy =      -76.05301086  energy(sigma->0) =      -76.06003552


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




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


    POTLOK:  cpu time      0.1013: real time      0.1014
    SETDIJ:  cpu time      2.8875: real time      2.8882
     EDDAV:  cpu time      2.3149: real time      2.3154
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3385: real time      0.3386
    MIXING:  cpu time      0.1012: real time      0.1012
    --------------------------------------------
      LOOP:  cpu time      5.7443: real time      5.7456

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.3120727E-04  (-0.1041379E-05)
 number of electron     126.0000011 magnetization       0.5538678
 augmentation part       37.8249630 magnetization       0.3016502

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006829 electrons x Angstroem
 Tr[quadrupol]      -640.761580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.060938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14627E-02    rms(broyden)= 0.14626E-02
  rms(prec ) = 0.16616E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5967
  1.2164  1.2164  0.1140  0.5116  0.5116  0.2440  0.3631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48690782
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.96632050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58413113
  PAW double counting   =     11176.07493507   -10871.35955555
  entropy T*S    EENTRO =        -0.01391147
  eigenvalues    EBANDS =      -461.93330538
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06709139 eV

  energy without entropy =      -76.05317992  energy(sigma->0) =      -76.06013565


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




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


    POTLOK:  cpu time      0.1008: real time      0.1008
    SETDIJ:  cpu time      2.8799: real time      2.8806
     EDDAV:  cpu time      2.2796: real time      2.2809
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3478: real time      0.3478
    MIXING:  cpu time      0.1056: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time      5.7145: real time      5.7166

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.4176961E-04  (-0.4560270E-06)
 number of electron     126.0000011 magnetization       0.5536433
 augmentation part       37.8250601 magnetization       0.3021075

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006947 electrons x Angstroem
 Tr[quadrupol]      -640.761793

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.061987 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73264E-03    rms(broyden)= 0.73263E-03
  rms(prec ) = 0.77231E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  1.4136  1.4136  0.6326  0.6326  0.1140  0.2432  0.3920  0.3920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48795701
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97193881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58416580
  PAW double counting   =     11176.04084441   -10871.32556886
  entropy T*S    EENTRO =        -0.01388682
  eigenvalues    EBANDS =      -461.92873338
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06713316 eV

  energy without entropy =      -76.05324634  energy(sigma->0) =      -76.06018975


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




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


    POTLOK:  cpu time      0.1016: real time      0.1017
    SETDIJ:  cpu time      2.8765: real time      2.8779
     EDDAV:  cpu time      1.9909: real time      1.9914
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3399: real time      0.3399
    MIXING:  cpu time      0.1037: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time      5.4135: real time      5.4154

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.5368561E-04  (-0.8939933E-07)
 number of electron     126.0000011 magnetization       0.5533655
 augmentation part       37.8250488 magnetization       0.3019718

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007016 electrons x Angstroem
 Tr[quadrupol]      -640.761658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.062603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70353E-03    rms(broyden)= 0.70353E-03
  rms(prec ) = 0.72199E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  1.7469  1.7469  0.7776  0.7776  0.1140  0.2435  0.4510  0.4510  0.3510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48857323
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97016082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58419520
  PAW double counting   =     11176.03770764   -10871.32233960
  entropy T*S    EENTRO =        -0.01385733
  eigenvalues    EBANDS =      -461.93133265
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06718684 eV

  energy without entropy =      -76.05332951  energy(sigma->0) =      -76.06025817


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




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


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.8681: real time      2.8687
     EDDAV:  cpu time      1.9235: real time      1.9239
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3395: real time      0.3396
    MIXING:  cpu time      0.1054: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time      5.3380: real time      5.3392

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.3481032E-04  (-0.1296341E-06)
 number of electron     126.0000011 magnetization       0.5531240
 augmentation part       37.8250129 magnetization       0.3019652

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007073 electrons x Angstroem
 Tr[quadrupol]      -640.761719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65997E-03    rms(broyden)= 0.65997E-03
  rms(prec ) = 0.68799E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8250
  2.0946  2.0946  0.9028  0.9028  0.1140  0.5561  0.5561  0.2434  0.3926  0.3926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48908425
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97267932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58414222
  PAW double counting   =     11176.03094287   -10871.31546803
  entropy T*S    EENTRO =        -0.01384866
  eigenvalues    EBANDS =      -461.92942248
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06722165 eV

  energy without entropy =      -76.05337299  energy(sigma->0) =      -76.06029732


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




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1014
    SETDIJ:  cpu time      2.8717: real time      2.8725
     EDDAV:  cpu time      1.8829: real time      1.8832
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3449: real time      0.3449
    MIXING:  cpu time      0.1172: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      5.3188: real time      5.3200

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3842550E-05  (-0.5658557E-07)
 number of electron     126.0000011 magnetization       0.5527888
 augmentation part       37.8250295 magnetization       0.3018797

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007114 electrons x Angstroem
 Tr[quadrupol]      -640.761726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46475E-03    rms(broyden)= 0.46475E-03
  rms(prec ) = 0.48612E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8865
  2.4340  2.4340  1.0163  1.0163  0.1140  0.6209  0.6209  0.2434  0.4402  0.4402
  0.3711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48944446
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97301522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58415618
  PAW double counting   =     11176.02057441   -10871.30510104
  entropy T*S    EENTRO =        -0.01384192
  eigenvalues    EBANDS =      -461.92946217
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06721781 eV

  energy without entropy =      -76.05337589  energy(sigma->0) =      -76.06029685


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




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1125: real time      0.1125
    SETDIJ:  cpu time      2.8812: real time      2.8819
     EDDAV:  cpu time      1.8851: real time      1.8856
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3379: real time      0.3380
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      5.3362: real time      5.3375

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.1033201E-04  (-0.2725131E-07)
 number of electron     126.0000011 magnetization       0.5522006
 augmentation part       37.8250338 magnetization       0.3015006

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007153 electrons x Angstroem
 Tr[quadrupol]      -640.761736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31905E-03    rms(broyden)= 0.31905E-03
  rms(prec ) = 0.32660E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9201
  2.6940  2.6940  1.1012  1.1012  0.1140  0.6886  0.6886  0.2434  0.4724  0.4724
  0.3855  0.3855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48979349
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97322894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58415859
  PAW double counting   =     11176.01744350   -10871.30196949
  entropy T*S    EENTRO =        -0.01383395
  eigenvalues    EBANDS =      -461.92959819
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06720748 eV

  energy without entropy =      -76.05337353  energy(sigma->0) =      -76.06029050


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1134
    SETDIJ:  cpu time      2.8761: real time      2.8768
     EDDAV:  cpu time      1.8713: real time      1.8716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3387: real time      0.3388
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      5.3195: real time      5.3208

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.8360206E-05  (-0.1280148E-07)
 number of electron     126.0000011 magnetization       0.5511245
 augmentation part       37.8250361 magnetization       0.3005872

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007195 electrons x Angstroem
 Tr[quadrupol]      -640.761743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24898E-03    rms(broyden)= 0.24897E-03
  rms(prec ) = 0.25347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0008
  3.1494  3.1494  1.2500  1.2500  0.7762  0.7762  0.1140  0.2434  0.5468  0.5468
  0.3733  0.4175  0.4175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49017003
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97381644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58415382
  PAW double counting   =     11176.01997144   -10871.30449475
  entropy T*S    EENTRO =        -0.01382764
  eigenvalues    EBANDS =      -461.92938308
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06719912 eV

  energy without entropy =      -76.05337147  energy(sigma->0) =      -76.06028530


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.8735: real time      2.8744
     EDDAV:  cpu time      1.8389: real time      1.8394
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3375: real time      0.3375
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      5.2833: real time      5.2847

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.8211682E-05  (-0.3556424E-07)
 number of electron     126.0000011 magnetization       0.5501606
 augmentation part       37.8250416 magnetization       0.2998864

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007237 electrons x Angstroem
 Tr[quadrupol]      -640.761714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17667E-03    rms(broyden)= 0.17666E-03
  rms(prec ) = 0.18616E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1388
  3.9033  3.9033  1.4581  1.4581  0.9141  0.9141  0.1140  0.6497  0.6497  0.2434
  0.4873  0.4669  0.3906  0.3906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49054720
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97431705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58418283
  PAW double counting   =     11176.01851056   -10871.30303473
  entropy T*S    EENTRO =        -0.01382221
  eigenvalues    EBANDS =      -461.92928500
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06719091 eV

  energy without entropy =      -76.05336869  energy(sigma->0) =      -76.06027980


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1109
    SETDIJ:  cpu time      2.8762: real time      2.8777
     EDDAV:  cpu time      1.8690: real time      1.8694
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3391: real time      0.3393
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      5.3195: real time      5.3216

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1628285E-04  (-0.2886837E-07)
 number of electron     126.0000011 magnetization       0.5495587
 augmentation part       37.8250392 magnetization       0.2995205

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007272 electrons x Angstroem
 Tr[quadrupol]      -640.761716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80383E-04    rms(broyden)= 0.80375E-04
  rms(prec ) = 0.94228E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3189
  5.0955  5.0955  1.6647  1.6647  1.0395  1.0395  0.1140  0.7294  0.7294  0.2434
  0.5730  0.5730  0.3820  0.4094  0.4313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49085361
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97505002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58416978
  PAW double counting   =     11176.01439511   -10871.29891055
  entropy T*S    EENTRO =        -0.01381923
  eigenvalues    EBANDS =      -461.92887337
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06720719 eV

  energy without entropy =      -76.05338796  energy(sigma->0) =      -76.06029757


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1113
    SETDIJ:  cpu time      2.8833: real time      2.8841
     EDDAV:  cpu time      1.9481: real time      1.9485
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3531: real time      0.3532
    MIXING:  cpu time      0.1170: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time      5.4136: real time      5.4150

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1776872E-04  (-0.1720006E-07)
 number of electron     126.0000011 magnetization       0.5494668
 augmentation part       37.8250445 magnetization       0.2995474

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007282 electrons x Angstroem
 Tr[quadrupol]      -640.761685

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064977 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44930E-04    rms(broyden)= 0.44925E-04
  rms(prec ) = 0.54687E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4710
  6.2798  6.2798  1.8160  1.8160  1.1558  1.1558  0.1140  0.8063  0.8063  0.2434
  0.6391  0.6391  0.5590  0.3828  0.4055  0.4374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49094597
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97437169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58415225
  PAW double counting   =     11176.00933488   -10871.29385507
  entropy T*S    EENTRO =        -0.01381452
  eigenvalues    EBANDS =      -461.92964428
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06722496 eV

  energy without entropy =      -76.05341044  energy(sigma->0) =      -76.06031770


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0895
    SETDIJ:  cpu time      2.8825: real time      2.8836
     EDDAV:  cpu time      1.9289: real time      1.9297
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3501: real time      0.3501
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      5.3703: real time      5.3723

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.4931739E-05  (-0.3766053E-08)
 number of electron     126.0000011 magnetization       0.5495096
 augmentation part       37.8250459 magnetization       0.2995989

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007276 electrons x Angstroem
 Tr[quadrupol]      -640.761668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064924 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23955E-04    rms(broyden)= 0.23955E-04
  rms(prec ) = 0.27819E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5224
  8.4274  5.0714  1.9505  1.9505  1.2189  1.2189  0.1140  0.9145  0.9145  0.2434
  0.7181  0.7181  0.5979  0.5979  0.3827  0.4059  0.4363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49089352
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97391401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58414761
  PAW double counting   =     11176.00794495   -10871.29246574
  entropy T*S    EENTRO =        -0.01381431
  eigenvalues    EBANDS =      -461.93004941
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06722989 eV

  energy without entropy =      -76.05341558  energy(sigma->0) =      -76.06032273


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0903
    SETDIJ:  cpu time      2.8807: real time      2.8813
     EDDAV:  cpu time      1.8521: real time      1.8527
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8239: real time      4.8251

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.9744181E-06  (-0.7066390E-09)
 number of electron     126.0000011 magnetization       0.5495096
 augmentation part       37.8250459 magnetization       0.2995989

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007267 electrons x Angstroem
 Tr[quadrupol]      -640.761655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064844 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49081360
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97354052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58414305
  PAW double counting   =     11176.00812417   -10871.29264000
  entropy T*S    EENTRO =        -0.01381461
  eigenvalues    EBANDS =      -461.93034406
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06723086 eV

  energy without entropy =      -76.05341625  energy(sigma->0) =      -76.06032356


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7764       2 -73.8098       3 -73.8098       4 -73.8098       5 -74.1267
       6 -74.1267       7 -74.3529       8 -74.1267       9 -74.3394      10 -74.3394
      11 -74.3394      12 -73.5236      13 -77.0375
 
 
 
 E-fermi :   0.0063     XC(G=0):  -5.4843     alpha+bet : -5.6401

 val. band max:       -0.0351651249   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0443850014   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0795501263
 Fermi energy:         0.0063243428

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6376      1.00000
      2      -9.2359      1.00000
      3      -7.7097      1.00000
      4      -7.2372      1.00000
      5      -7.0874      1.00000
      6      -7.0874      1.00000
      7      -6.8077      1.00000
      8      -6.6747      1.00000
      9      -6.6747      1.00000
     10      -6.6614      1.00000
     11      -6.2354      1.00000
     12      -6.2354      1.00000
     13      -6.2202      1.00000
     14      -5.8855      1.00000
     15      -5.8855      1.00000
     16      -5.8590      1.00000
     17      -5.4632      1.00000
     18      -5.4632      1.00000
     19      -4.5141      1.00000
     20      -4.3097      1.00000
     21      -4.1787      1.00000
     22      -4.1787      1.00000
     23      -3.9945      1.00000
     24      -3.9945      1.00000
     25      -3.9446      1.00000
     26      -3.7192      1.00000
     27      -3.7192      1.00000
     28      -3.3388      1.00000
     29      -3.3237      1.00000
     30      -3.3237      1.00000
     31      -3.2106      1.00000
     32      -3.2106      1.00000
     33      -2.9548      1.00000
     34      -2.8669      1.00000
     35      -2.8669      1.00000
     36      -2.7963      1.00000
     37      -2.4703      1.00000
     38      -2.4703      1.00000
     39      -2.3384      1.00000
     40      -1.7136      1.00000
     41      -1.5897      1.00000
     42      -1.5897      1.00000
     43      -1.4339      1.00000
     44      -1.4339      1.00000
     45      -1.1956      1.00000
     46      -1.1956      1.00000
     47      -1.0340      1.00000
     48      -0.7296      1.00000
     49      -0.7296      1.00000
     50      -0.5442      1.00000
     51      -0.4642      1.00000
     52      -0.4642      1.00000
     53      -0.4605      1.00000
     54      -0.2444      1.00000
     55      -0.2444      1.00000
     56      -0.2017      1.00000
     57      -0.0926      0.99742
     58      -0.0926      0.99742
     59      -0.0411      0.91018
     60      -0.0352      0.87970
     61      -0.0352      0.87970
     62       0.0859      0.01218
     63       0.3188      0.00000
     64       0.3188      0.00000
     65       0.3481      0.00000
     66       0.3900      0.00000
     67       0.3900      0.00000
     68       0.8530      0.00000
     69       1.3027      0.00000
     70       1.3027      0.00000
     71       1.6632      0.00000
     72       2.5830      0.00000
     73       2.5830      0.00000
     74       2.7237      0.00000
     75       2.7515      0.00000
     76       2.7515      0.00000
     77       4.2376      0.00000
     78       5.4521      0.00000
     79       5.8439      0.00000
     80       5.9249      0.00000
     81       5.9249      0.00000
     82       6.0285      0.00000
     83       6.2979      0.00000
     84       6.2979      0.00000
     85       6.5483      0.00000
     86       6.7802      0.00000
     87       7.3334      0.00000
     88       7.6842      0.00000
     89       7.6842      0.00000
     90       8.2760      0.00000
     91       8.6587      0.00000
     92       9.4599      0.00000
     93       9.7217      0.00000
     94       9.7217      0.00000
     95      10.6343      0.00000
     96      10.6343      0.00000
     97      10.8390      0.00000
     98      11.0986      0.00000
     99      11.0986      0.00000
    100      11.1102      0.00000
    101      11.2010      0.00000
    102      11.2010      0.00000
    103      11.2570      0.00000
    104      11.6010      0.00000
    105      12.0699      0.00000
    106      12.2152      0.00000
    107      12.2152      0.00000
    108      12.2968      0.00000
    109      12.5627      0.00000
    110      12.5627      0.00000
    111      12.6448      0.00000
    112      12.7607      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6066      1.00000
      2      -7.7823      1.00000
      3      -7.4072      1.00000
      4      -6.9584      1.00000
      5      -6.4400      1.00000
      6      -6.3181      1.00000
      7      -6.0684      1.00000
      8      -5.8821      1.00000
      9      -5.7369      1.00000
     10      -5.6212      1.00000
     11      -5.5874      1.00000
     12      -5.4656      1.00000
     13      -5.3560      1.00000
     14      -5.1179      1.00000
     15      -5.0867      1.00000
     16      -5.0668      1.00000
     17      -4.9585      1.00000
     18      -4.7502      1.00000
     19      -4.7347      1.00000
     20      -4.6643      1.00000
     21      -4.4029      1.00000
     22      -4.3217      1.00000
     23      -4.2803      1.00000
     24      -4.2206      1.00000
     25      -4.1912      1.00000
     26      -4.1802      1.00000
     27      -3.8464      1.00000
     28      -3.7649      1.00000
     29      -3.6426      1.00000
     30      -3.5922      1.00000
     31      -3.4148      1.00000
     32      -3.3190      1.00000
     33      -3.2419      1.00000
     34      -3.1291      1.00000
     35      -3.0980      1.00000
     36      -3.0763      1.00000
     37      -3.0049      1.00000
     38      -2.9020      1.00000
     39      -2.8632      1.00000
     40      -2.7493      1.00000
     41      -2.6122      1.00000
     42      -2.5601      1.00000
     43      -2.4885      1.00000
     44      -2.3274      1.00000
     45      -2.2348      1.00000
     46      -2.1729      1.00000
     47      -2.1049      1.00000
     48      -2.0277      1.00000
     49      -1.9023      1.00000
     50      -1.7908      1.00000
     51      -1.7512      1.00000
     52      -1.6583      1.00000
     53      -1.6332      1.00000
     54      -1.5547      1.00000
     55      -1.2585      1.00000
     56      -1.1100      1.00000
     57      -1.0909      1.00000
     58      -0.9230      1.00000
     59      -0.7476      1.00000
     60      -0.6584      1.00000
     61      -0.5906      1.00000
     62      -0.3462      1.00000
     63      -0.3025      1.00000
     64      -0.1439      0.99999
     65       0.0444      0.14084
     66       0.1758      0.00000
     67       0.3735      0.00000
     68       0.9690      0.00000
     69       1.7445      0.00000
     70       1.9397      0.00000
     71       2.0360      0.00000
     72       2.2454      0.00000
     73       3.1776      0.00000
     74       3.4825      0.00000
     75       4.6116      0.00000
     76       4.7998      0.00000
     77       5.2564      0.00000
     78       5.4712      0.00000
     79       6.7380      0.00000
     80       6.9025      0.00000
     81       7.3861      0.00000
     82       7.4607      0.00000
     83       7.5874      0.00000
     84       7.6421      0.00000
     85       7.8588      0.00000
     86       7.8860      0.00000
     87       7.9613      0.00000
     88       8.3609      0.00000
     89       8.3928      0.00000
     90       8.4874      0.00000
     91       9.5747      0.00000
     92       9.6539      0.00000
     93       9.7080      0.00000
     94       9.7219      0.00000
     95       9.7281      0.00000
     96       9.8377      0.00000
     97      10.1225      0.00000
     98      10.2382      0.00000
     99      10.5866      0.00000
    100      10.7716      0.00000
    101      11.0318      0.00000
    102      11.0907      0.00000
    103      11.5746      0.00000
    104      11.8074      0.00000
    105      11.9495      0.00000
    106      12.1354      0.00000
    107      12.5205      0.00000
    108      12.6096      0.00000
    109      12.7574      0.00000
    110      12.7844      0.00000
    111      12.9201      0.00000
    112      12.9749      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6066      1.00000
      2      -7.7823      1.00000
      3      -7.4072      1.00000
      4      -6.9584      1.00000
      5      -6.4400      1.00000
      6      -6.3181      1.00000
      7      -6.0684      1.00000
      8      -5.8821      1.00000
      9      -5.7369      1.00000
     10      -5.6212      1.00000
     11      -5.5874      1.00000
     12      -5.4656      1.00000
     13      -5.3560      1.00000
     14      -5.1179      1.00000
     15      -5.0867      1.00000
     16      -5.0668      1.00000
     17      -4.9585      1.00000
     18      -4.7502      1.00000
     19      -4.7347      1.00000
     20      -4.6643      1.00000
     21      -4.4029      1.00000
     22      -4.3217      1.00000
     23      -4.2803      1.00000
     24      -4.2206      1.00000
     25      -4.1912      1.00000
     26      -4.1802      1.00000
     27      -3.8464      1.00000
     28      -3.7649      1.00000
     29      -3.6426      1.00000
     30      -3.5922      1.00000
     31      -3.4148      1.00000
     32      -3.3190      1.00000
     33      -3.2419      1.00000
     34      -3.1291      1.00000
     35      -3.0980      1.00000
     36      -3.0763      1.00000
     37      -3.0049      1.00000
     38      -2.9020      1.00000
     39      -2.8632      1.00000
     40      -2.7493      1.00000
     41      -2.6122      1.00000
     42      -2.5601      1.00000
     43      -2.4885      1.00000
     44      -2.3274      1.00000
     45      -2.2348      1.00000
     46      -2.1729      1.00000
     47      -2.1049      1.00000
     48      -2.0277      1.00000
     49      -1.9023      1.00000
     50      -1.7908      1.00000
     51      -1.7512      1.00000
     52      -1.6583      1.00000
     53      -1.6332      1.00000
     54      -1.5547      1.00000
     55      -1.2585      1.00000
     56      -1.1100      1.00000
     57      -1.0909      1.00000
     58      -0.9230      1.00000
     59      -0.7476      1.00000
     60      -0.6584      1.00000
     61      -0.5906      1.00000
     62      -0.3462      1.00000
     63      -0.3025      1.00000
     64      -0.1439      0.99999
     65       0.0444      0.14085
     66       0.1758      0.00000
     67       0.3735      0.00000
     68       0.9690      0.00000
     69       1.7445      0.00000
     70       1.9397      0.00000
     71       2.0360      0.00000
     72       2.2454      0.00000
     73       3.1776      0.00000
     74       3.4825      0.00000
     75       4.6116      0.00000
     76       4.7998      0.00000
     77       5.2564      0.00000
     78       5.4712      0.00000
     79       6.7380      0.00000
     80       6.9025      0.00000
     81       7.3861      0.00000
     82       7.4607      0.00000
     83       7.5874      0.00000
     84       7.6421      0.00000
     85       7.8588      0.00000
     86       7.8860      0.00000
     87       7.9613      0.00000
     88       8.3609      0.00000
     89       8.3928      0.00000
     90       8.4874      0.00000
     91       9.5747      0.00000
     92       9.6539      0.00000
     93       9.7080      0.00000
     94       9.7219      0.00000
     95       9.7281      0.00000
     96       9.8377      0.00000
     97      10.1225      0.00000
     98      10.2382      0.00000
     99      10.5866      0.00000
    100      10.7716      0.00000
    101      11.0318      0.00000
    102      11.0906      0.00000
    103      11.5746      0.00000
    104      11.8074      0.00000
    105      11.9495      0.00000
    106      12.1354      0.00000
    107      12.5205      0.00000
    108      12.6096      0.00000
    109      12.7574      0.00000
    110      12.7844      0.00000
    111      12.9201      0.00000
    112      12.9749      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6066      1.00000
      2      -7.7823      1.00000
      3      -7.4072      1.00000
      4      -6.9584      1.00000
      5      -6.4400      1.00000
      6      -6.3181      1.00000
      7      -6.0684      1.00000
      8      -5.8821      1.00000
      9      -5.7369      1.00000
     10      -5.6212      1.00000
     11      -5.5874      1.00000
     12      -5.4656      1.00000
     13      -5.3560      1.00000
     14      -5.1179      1.00000
     15      -5.0867      1.00000
     16      -5.0668      1.00000
     17      -4.9585      1.00000
     18      -4.7502      1.00000
     19      -4.7347      1.00000
     20      -4.6643      1.00000
     21      -4.4029      1.00000
     22      -4.3217      1.00000
     23      -4.2803      1.00000
     24      -4.2206      1.00000
     25      -4.1912      1.00000
     26      -4.1802      1.00000
     27      -3.8464      1.00000
     28      -3.7649      1.00000
     29      -3.6426      1.00000
     30      -3.5922      1.00000
     31      -3.4148      1.00000
     32      -3.3190      1.00000
     33      -3.2419      1.00000
     34      -3.1291      1.00000
     35      -3.0980      1.00000
     36      -3.0763      1.00000
     37      -3.0049      1.00000
     38      -2.9020      1.00000
     39      -2.8632      1.00000
     40      -2.7493      1.00000
     41      -2.6122      1.00000
     42      -2.5601      1.00000
     43      -2.4885      1.00000
     44      -2.3274      1.00000
     45      -2.2348      1.00000
     46      -2.1729      1.00000
     47      -2.1049      1.00000
     48      -2.0277      1.00000
     49      -1.9023      1.00000
     50      -1.7908      1.00000
     51      -1.7512      1.00000
     52      -1.6583      1.00000
     53      -1.6332      1.00000
     54      -1.5547      1.00000
     55      -1.2585      1.00000
     56      -1.1100      1.00000
     57      -1.0909      1.00000
     58      -0.9230      1.00000
     59      -0.7476      1.00000
     60      -0.6584      1.00000
     61      -0.5906      1.00000
     62      -0.3462      1.00000
     63      -0.3025      1.00000
     64      -0.1439      0.99999
     65       0.0444      0.14084
     66       0.1758      0.00000
     67       0.3735      0.00000
     68       0.9690      0.00000
     69       1.7445      0.00000
     70       1.9397      0.00000
     71       2.0360      0.00000
     72       2.2454      0.00000
     73       3.1776      0.00000
     74       3.4825      0.00000
     75       4.6116      0.00000
     76       4.7998      0.00000
     77       5.2564      0.00000
     78       5.4712      0.00000
     79       6.7380      0.00000
     80       6.9025      0.00000
     81       7.3861      0.00000
     82       7.4607      0.00000
     83       7.5874      0.00000
     84       7.6421      0.00000
     85       7.8588      0.00000
     86       7.8860      0.00000
     87       7.9613      0.00000
     88       8.3609      0.00000
     89       8.3928      0.00000
     90       8.4874      0.00000
     91       9.5747      0.00000
     92       9.6539      0.00000
     93       9.7080      0.00000
     94       9.7219      0.00000
     95       9.7281      0.00000
     96       9.8377      0.00000
     97      10.1225      0.00000
     98      10.2382      0.00000
     99      10.5866      0.00000
    100      10.7716      0.00000
    101      11.0318      0.00000
    102      11.0907      0.00000
    103      11.5746      0.00000
    104      11.8074      0.00000
    105      11.9495      0.00000
    106      12.1354      0.00000
    107      12.5205      0.00000
    108      12.6096      0.00000
    109      12.7574      0.00000
    110      12.7844      0.00000
    111      12.9201      0.00000
    112      12.9749      0.00000
 Fermi energy:         0.0063243428

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6462      1.00000
      2      -9.2234      1.00000
      3      -7.7131      1.00000
      4      -7.2162      1.00000
      5      -7.0939      1.00000
      6      -7.0939      1.00000
      7      -6.8021      1.00000
      8      -6.6107      1.00000
      9      -6.6107      1.00000
     10      -6.5737      1.00000
     11      -6.2233      1.00000
     12      -6.2233      1.00000
     13      -6.2082      1.00000
     14      -5.8672      1.00000
     15      -5.8672      1.00000
     16      -5.8270      1.00000
     17      -5.4580      1.00000
     18      -5.4580      1.00000
     19      -4.5157      1.00000
     20      -4.2769      1.00000
     21      -4.1745      1.00000
     22      -4.1745      1.00000
     23      -3.9647      1.00000
     24      -3.9647      1.00000
     25      -3.9110      1.00000
     26      -3.6142      1.00000
     27      -3.6142      1.00000
     28      -3.3264      1.00000
     29      -3.2999      1.00000
     30      -3.2999      1.00000
     31      -3.2086      1.00000
     32      -3.2086      1.00000
     33      -2.9208      1.00000
     34      -2.8329      1.00000
     35      -2.8329      1.00000
     36      -2.7940      1.00000
     37      -2.4657      1.00000
     38      -2.4657      1.00000
     39      -2.3361      1.00000
     40      -1.7150      1.00000
     41      -1.5562      1.00000
     42      -1.5562      1.00000
     43      -1.3977      1.00000
     44      -1.3977      1.00000
     45      -1.1876      1.00000
     46      -1.1876      1.00000
     47      -1.0122      1.00000
     48      -0.7187      1.00000
     49      -0.7187      1.00000
     50      -0.5367      1.00000
     51      -0.4412      1.00000
     52      -0.4412      1.00000
     53      -0.4366      1.00000
     54      -0.2161      1.00000
     55      -0.2161      1.00000
     56      -0.1788      1.00000
     57      -0.0756      0.98974
     58      -0.0756      0.98974
     59      -0.0399      0.90450
     60       0.1161      0.00095
     61       0.1161      0.00095
     62       0.1502      0.00002
     63       0.3259      0.00000
     64       0.3259      0.00000
     65       0.3718      0.00000
     66       0.4145      0.00000
     67       0.4145      0.00000
     68       0.8529      0.00000
     69       1.3021      0.00000
     70       1.3021      0.00000
     71       1.6820      0.00000
     72       2.5942      0.00000
     73       2.5942      0.00000
     74       2.7478      0.00000
     75       2.7905      0.00000
     76       2.7905      0.00000
     77       4.2518      0.00000
     78       5.4638      0.00000
     79       5.8506      0.00000
     80       5.9443      0.00000
     81       5.9443      0.00000
     82       6.0388      0.00000
     83       6.3134      0.00000
     84       6.3134      0.00000
     85       6.5837      0.00000
     86       6.8209      0.00000
     87       7.3394      0.00000
     88       7.6986      0.00000
     89       7.6986      0.00000
     90       8.2914      0.00000
     91       8.6778      0.00000
     92       9.4655      0.00000
     93       9.7261      0.00000
     94       9.7261      0.00000
     95      10.6449      0.00000
     96      10.6449      0.00000
     97      10.8564      0.00000
     98      11.1024      0.00000
     99      11.1024      0.00000
    100      11.1170      0.00000
    101      11.1985      0.00000
    102      11.1985      0.00000
    103      11.2601      0.00000
    104      11.6123      0.00000
    105      12.0940      0.00000
    106      12.2291      0.00000
    107      12.2291      0.00000
    108      12.3080      0.00000
    109      12.5906      0.00000
    110      12.5906      0.00000
    111      12.6705      0.00000
    112      12.7694      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6152      1.00000
      2      -7.7794      1.00000
      3      -7.3941      1.00000
      4      -6.9473      1.00000
      5      -6.4464      1.00000
      6      -6.3172      1.00000
      7      -6.0589      1.00000
      8      -5.8572      1.00000
      9      -5.7016      1.00000
     10      -5.6054      1.00000
     11      -5.5621      1.00000
     12      -5.4492      1.00000
     13      -5.3316      1.00000
     14      -5.0588      1.00000
     15      -5.0464      1.00000
     16      -4.9911      1.00000
     17      -4.9389      1.00000
     18      -4.7354      1.00000
     19      -4.7170      1.00000
     20      -4.6513      1.00000
     21      -4.3824      1.00000
     22      -4.2667      1.00000
     23      -4.2298      1.00000
     24      -4.1921      1.00000
     25      -4.1697      1.00000
     26      -4.1463      1.00000
     27      -3.8188      1.00000
     28      -3.7433      1.00000
     29      -3.6448      1.00000
     30      -3.5773      1.00000
     31      -3.3936      1.00000
     32      -3.3083      1.00000
     33      -3.2327      1.00000
     34      -3.1249      1.00000
     35      -3.0771      1.00000
     36      -3.0576      1.00000
     37      -2.9943      1.00000
     38      -2.8826      1.00000
     39      -2.8465      1.00000
     40      -2.7349      1.00000
     41      -2.5683      1.00000
     42      -2.5190      1.00000
     43      -2.4741      1.00000
     44      -2.2736      1.00000
     45      -2.1409      1.00000
     46      -2.1363      1.00000
     47      -2.0801      1.00000
     48      -2.0018      1.00000
     49      -1.8769      1.00000
     50      -1.7762      1.00000
     51      -1.7303      1.00000
     52      -1.6479      1.00000
     53      -1.6063      1.00000
     54      -1.5390      1.00000
     55      -1.2235      1.00000
     56      -1.0781      1.00000
     57      -1.0569      1.00000
     58      -0.8983      1.00000
     59      -0.7212      1.00000
     60      -0.6344      1.00000
     61      -0.5641      1.00000
     62      -0.3189      1.00000
     63      -0.2815      1.00000
     64      -0.1117      0.99958
     65       0.0964      0.00541
     66       0.2402      0.00000
     67       0.3726      0.00000
     68       0.9704      0.00000
     69       1.7657      0.00000
     70       1.9481      0.00000
     71       2.0823      0.00000
     72       2.2872      0.00000
     73       3.1828      0.00000
     74       3.4925      0.00000
     75       4.6197      0.00000
     76       4.8115      0.00000
     77       5.2710      0.00000
     78       5.4802      0.00000
     79       6.7456      0.00000
     80       6.9106      0.00000
     81       7.4098      0.00000
     82       7.4854      0.00000
     83       7.5897      0.00000
     84       7.6506      0.00000
     85       7.8716      0.00000
     86       7.9244      0.00000
     87       7.9904      0.00000
     88       8.3741      0.00000
     89       8.3957      0.00000
     90       8.5004      0.00000
     91       9.5841      0.00000
     92       9.6718      0.00000
     93       9.7216      0.00000
     94       9.7278      0.00000
     95       9.7367      0.00000
     96       9.8579      0.00000
     97      10.1339      0.00000
     98      10.2502      0.00000
     99      10.5887      0.00000
    100      10.7791      0.00000
    101      11.0686      0.00000
    102      11.1261      0.00000
    103      11.5785      0.00000
    104      11.8192      0.00000
    105      11.9680      0.00000
    106      12.1562      0.00000
    107      12.5327      0.00000
    108      12.6277      0.00000
    109      12.7765      0.00000
    110      12.8060      0.00000
    111      12.9336      0.00000
    112      12.9880      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6152      1.00000
      2      -7.7794      1.00000
      3      -7.3941      1.00000
      4      -6.9473      1.00000
      5      -6.4464      1.00000
      6      -6.3172      1.00000
      7      -6.0589      1.00000
      8      -5.8572      1.00000
      9      -5.7016      1.00000
     10      -5.6054      1.00000
     11      -5.5621      1.00000
     12      -5.4492      1.00000
     13      -5.3316      1.00000
     14      -5.0588      1.00000
     15      -5.0464      1.00000
     16      -4.9911      1.00000
     17      -4.9389      1.00000
     18      -4.7354      1.00000
     19      -4.7170      1.00000
     20      -4.6513      1.00000
     21      -4.3824      1.00000
     22      -4.2667      1.00000
     23      -4.2298      1.00000
     24      -4.1921      1.00000
     25      -4.1697      1.00000
     26      -4.1463      1.00000
     27      -3.8188      1.00000
     28      -3.7433      1.00000
     29      -3.6448      1.00000
     30      -3.5773      1.00000
     31      -3.3936      1.00000
     32      -3.3083      1.00000
     33      -3.2327      1.00000
     34      -3.1249      1.00000
     35      -3.0771      1.00000
     36      -3.0576      1.00000
     37      -2.9943      1.00000
     38      -2.8826      1.00000
     39      -2.8465      1.00000
     40      -2.7349      1.00000
     41      -2.5683      1.00000
     42      -2.5190      1.00000
     43      -2.4741      1.00000
     44      -2.2736      1.00000
     45      -2.1409      1.00000
     46      -2.1363      1.00000
     47      -2.0801      1.00000
     48      -2.0018      1.00000
     49      -1.8769      1.00000
     50      -1.7762      1.00000
     51      -1.7303      1.00000
     52      -1.6479      1.00000
     53      -1.6063      1.00000
     54      -1.5390      1.00000
     55      -1.2235      1.00000
     56      -1.0781      1.00000
     57      -1.0569      1.00000
     58      -0.8983      1.00000
     59      -0.7212      1.00000
     60      -0.6344      1.00000
     61      -0.5641      1.00000
     62      -0.3189      1.00000
     63      -0.2815      1.00000
     64      -0.1117      0.99958
     65       0.0964      0.00541
     66       0.2402      0.00000
     67       0.3726      0.00000
     68       0.9704      0.00000
     69       1.7657      0.00000
     70       1.9481      0.00000
     71       2.0823      0.00000
     72       2.2872      0.00000
     73       3.1828      0.00000
     74       3.4925      0.00000
     75       4.6197      0.00000
     76       4.8115      0.00000
     77       5.2710      0.00000
     78       5.4802      0.00000
     79       6.7456      0.00000
     80       6.9106      0.00000
     81       7.4098      0.00000
     82       7.4854      0.00000
     83       7.5898      0.00000
     84       7.6506      0.00000
     85       7.8716      0.00000
     86       7.9244      0.00000
     87       7.9904      0.00000
     88       8.3741      0.00000
     89       8.3957      0.00000
     90       8.5004      0.00000
     91       9.5841      0.00000
     92       9.6718      0.00000
     93       9.7216      0.00000
     94       9.7278      0.00000
     95       9.7367      0.00000
     96       9.8579      0.00000
     97      10.1339      0.00000
     98      10.2502      0.00000
     99      10.5887      0.00000
    100      10.7791      0.00000
    101      11.0686      0.00000
    102      11.1261      0.00000
    103      11.5785      0.00000
    104      11.8192      0.00000
    105      11.9680      0.00000
    106      12.1562      0.00000
    107      12.5327      0.00000
    108      12.6277      0.00000
    109      12.7765      0.00000
    110      12.8060      0.00000
    111      12.9336      0.00000
    112      12.9880      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6152      1.00000
      2      -7.7794      1.00000
      3      -7.3941      1.00000
      4      -6.9473      1.00000
      5      -6.4464      1.00000
      6      -6.3172      1.00000
      7      -6.0589      1.00000
      8      -5.8572      1.00000
      9      -5.7016      1.00000
     10      -5.6054      1.00000
     11      -5.5621      1.00000
     12      -5.4492      1.00000
     13      -5.3316      1.00000
     14      -5.0588      1.00000
     15      -5.0464      1.00000
     16      -4.9911      1.00000
     17      -4.9389      1.00000
     18      -4.7354      1.00000
     19      -4.7170      1.00000
     20      -4.6513      1.00000
     21      -4.3824      1.00000
     22      -4.2667      1.00000
     23      -4.2298      1.00000
     24      -4.1921      1.00000
     25      -4.1697      1.00000
     26      -4.1463      1.00000
     27      -3.8188      1.00000
     28      -3.7433      1.00000
     29      -3.6448      1.00000
     30      -3.5773      1.00000
     31      -3.3936      1.00000
     32      -3.3083      1.00000
     33      -3.2327      1.00000
     34      -3.1249      1.00000
     35      -3.0771      1.00000
     36      -3.0576      1.00000
     37      -2.9943      1.00000
     38      -2.8826      1.00000
     39      -2.8465      1.00000
     40      -2.7349      1.00000
     41      -2.5683      1.00000
     42      -2.5190      1.00000
     43      -2.4741      1.00000
     44      -2.2736      1.00000
     45      -2.1409      1.00000
     46      -2.1363      1.00000
     47      -2.0801      1.00000
     48      -2.0018      1.00000
     49      -1.8769      1.00000
     50      -1.7762      1.00000
     51      -1.7303      1.00000
     52      -1.6479      1.00000
     53      -1.6063      1.00000
     54      -1.5390      1.00000
     55      -1.2235      1.00000
     56      -1.0781      1.00000
     57      -1.0569      1.00000
     58      -0.8983      1.00000
     59      -0.7212      1.00000
     60      -0.6344      1.00000
     61      -0.5641      1.00000
     62      -0.3189      1.00000
     63      -0.2815      1.00000
     64      -0.1117      0.99958
     65       0.0964      0.00541
     66       0.2402      0.00000
     67       0.3726      0.00000
     68       0.9704      0.00000
     69       1.7657      0.00000
     70       1.9481      0.00000
     71       2.0823      0.00000
     72       2.2872      0.00000
     73       3.1828      0.00000
     74       3.4925      0.00000
     75       4.6197      0.00000
     76       4.8115      0.00000
     77       5.2710      0.00000
     78       5.4802      0.00000
     79       6.7456      0.00000
     80       6.9106      0.00000
     81       7.4098      0.00000
     82       7.4854      0.00000
     83       7.5897      0.00000
     84       7.6506      0.00000
     85       7.8716      0.00000
     86       7.9244      0.00000
     87       7.9904      0.00000
     88       8.3741      0.00000
     89       8.3957      0.00000
     90       8.5004      0.00000
     91       9.5841      0.00000
     92       9.6718      0.00000
     93       9.7216      0.00000
     94       9.7278      0.00000
     95       9.7367      0.00000
     96       9.8579      0.00000
     97      10.1339      0.00000
     98      10.2502      0.00000
     99      10.5887      0.00000
    100      10.7791      0.00000
    101      11.0686      0.00000
    102      11.1261      0.00000
    103      11.5785      0.00000
    104      11.8192      0.00000
    105      11.9680      0.00000
    106      12.1562      0.00000
    107      12.5327      0.00000
    108      12.6277      0.00000
    109      12.7765      0.00000
    110      12.8060      0.00000
    111      12.9336      0.00000
    112      12.9880      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
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -6.698   0.000  -0.000  -0.010  -0.000  -6.795   0.000  -0.000
  0.000  -6.526  -0.000  -0.000  -0.010   0.000  -6.627  -0.000
 -0.000  -0.000  -6.508  -0.000  -0.000  -0.000  -0.000  -6.610
 -0.010  -0.000  -0.000  -6.526   0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000   0.000  -6.698  -0.000  -0.010  -0.000
 -6.795   0.000  -0.000  -0.010  -0.000  -6.876   0.000  -0.000
  0.000  -6.627  -0.000  -0.000  -0.010   0.000  -6.713  -0.000
 -0.000  -0.000  -6.610  -0.000  -0.000  -0.000  -0.000  -6.696
 -0.010  -0.000  -0.000  -6.627   0.000  -0.009  -0.000  -0.000
 -0.000  -0.010  -0.000   0.000  -6.795  -0.000  -0.009  -0.000
 -0.000   0.000  -0.058  -0.000  -0.000  -0.000   0.000  -0.057
 -0.000   0.000  -0.086  -0.000  -0.000  -0.000   0.000  -0.085
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.000   0.000   0.003  -0.000   0.001  -0.000   0.000
 -0.000   0.007  -0.000  -0.000   0.001  -0.000   0.007  -0.000
 -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001  -0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.694  -0.000  -0.000  -0.011  -0.000  -6.791  -0.000  -0.000
 -0.000  -6.523  -0.000   0.000  -0.011  -0.000  -6.624  -0.000
 -0.000  -0.000  -6.505  -0.000  -0.000  -0.000  -0.000  -6.608
 -0.011   0.000  -0.000  -6.523  -0.000  -0.011   0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.694  -0.000  -0.011  -0.000
 -6.791  -0.000  -0.000  -0.011  -0.000  -6.872  -0.000  -0.000
 -0.000  -6.624  -0.000   0.000  -0.011  -0.000  -6.710  -0.000
 -0.000  -0.000  -6.608  -0.000  -0.000  -0.000  -0.000  -6.694
 -0.011   0.000  -0.000  -6.624  -0.000  -0.011   0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.791  -0.000  -0.011  -0.000
 -0.000   0.000  -0.057   0.000  -0.000  -0.000   0.000  -0.056
 -0.000   0.000  -0.085   0.000  -0.000  -0.000   0.000  -0.083
 -0.000   0.003   0.000  -0.000   0.001  -0.000   0.003   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000   0.000   0.003  -0.000   0.001  -0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001  -0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.533   0.000   0.000  -0.255   0.000  -1.692  -0.000  -0.000   0.053  -0.000   0.000  -0.000   0.000  -0.000  -0.064   0.000
  0.000   4.584  -0.000   0.000  -0.255  -0.000  -2.655   0.000  -0.000   0.068  -0.000   0.000  -0.285  -0.000   0.000   0.021
  0.000  -0.000   4.422  -0.000   0.000  -0.000   0.000  -2.878  -0.000  -0.000   1.027  -0.175   0.000  -0.353  -0.000  -0.000
 -0.255   0.000  -0.000   4.584   0.000   0.068  -0.000   0.000  -2.655  -0.000  -0.000   0.000   0.000  -0.000  -0.285  -0.000
  0.000  -0.255   0.000   0.000   2.533  -0.000   0.053  -0.000  -0.000  -1.692   0.000  -0.000  -0.064  -0.000  -0.000   0.003
 -1.692  -0.000  -0.000   0.068  -0.000   2.444   0.000   0.000   0.077   0.000  -0.000   0.000   0.000   0.000   0.059  -0.000
 -0.000  -2.655   0.000  -0.000   0.053   0.000   2.606  -0.000   0.000   0.077   0.000  -0.000   0.271   0.000   0.000  -0.019
 -0.000   0.000  -2.878   0.000  -0.000   0.000  -0.000   3.112   0.000   0.000  -0.824   0.085  -0.000   0.400   0.000  -0.000
  0.053  -0.000  -0.000  -2.655  -0.000   0.077   0.000   0.000   2.606   0.000   0.000  -0.000   0.000   0.000   0.271   0.000
 -0.000   0.068  -0.000  -0.000  -1.692   0.000   0.077   0.000   0.000   2.444  -0.000   0.000   0.059   0.000   0.000  -0.003
  0.000  -0.000   1.027  -0.000   0.000  -0.000   0.000  -0.824   0.000  -0.000   2.402  -0.497   0.000   0.194   0.000   0.000
 -0.000   0.000  -0.175   0.000  -0.000   0.000  -0.000   0.085  -0.000   0.000  -0.497   0.125  -0.000  -0.075  -0.000   0.000
  0.000  -0.285   0.000   0.000  -0.064   0.000   0.271  -0.000   0.000   0.059   0.000  -0.000   0.256  -0.000  -0.000  -0.014
 -0.000  -0.000  -0.353  -0.000  -0.000   0.000   0.000   0.400   0.000   0.000   0.194  -0.075  -0.000   0.159  -0.000   0.000
 -0.064   0.000  -0.000  -0.285  -0.000   0.059   0.000   0.000   0.271   0.000   0.000  -0.000  -0.000  -0.000   0.256   0.000
  0.000   0.021  -0.000  -0.000   0.003  -0.000  -0.019  -0.000   0.000  -0.003   0.000   0.000  -0.014   0.000   0.000   0.001
  0.000  -0.000   0.015   0.000  -0.000  -0.000  -0.000  -0.022  -0.000  -0.000  -0.016   0.006  -0.000  -0.009  -0.000   0.000
  0.003  -0.000  -0.000   0.021   0.000  -0.003   0.000  -0.000  -0.019  -0.000  -0.000   0.000   0.000  -0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
  0.049  -0.000   0.000  -0.029   0.000  -0.031   0.000  -0.000   0.018  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.018   0.000   0.000  -0.029   0.000  -0.010  -0.000  -0.000   0.020   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.007   0.000   0.000  -0.000  -0.000   0.008  -0.000  -0.000   0.001  -0.000   0.000   0.002   0.000  -0.000
 -0.029   0.000   0.000   0.018  -0.000   0.020  -0.000  -0.000  -0.010   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.029   0.000  -0.000   0.049  -0.000   0.018  -0.000   0.000  -0.031   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.031   0.000  -0.000   0.020  -0.000   0.018  -0.000   0.000  -0.012   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000
  0.000  -0.010  -0.000  -0.000   0.018  -0.000   0.004   0.000   0.000  -0.012  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.008  -0.000  -0.000   0.000   0.000  -0.009   0.000   0.000  -0.001  -0.000  -0.000  -0.002  -0.000   0.000
  0.018  -0.000  -0.000  -0.010   0.000  -0.012   0.000   0.000   0.004  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.020  -0.000   0.000  -0.031   0.000  -0.012   0.000  -0.000   0.018   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.001   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.000  -0.000   0.002  -0.000   0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
  0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -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 ----------------------------------------


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.020        -0.008
    CHARGE:  cpu time      0.3981: real time      0.3981
    FORLOC:  cpu time      0.0136: real time      0.0136
    FORNL :  cpu time      2.7121: real time      2.7124
    STRESS:  cpu time      4.3583: real time      4.3595
    FORCOR:  cpu time      0.0635: real time      0.0635
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1319: real time      0.1320
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   268.42598   268.42598   268.42598
  Ewald   36959.31644 36959.31644-43826.31712    -0.00003     0.00006     0.00000
  Hartree 38883.69719 38883.69719-38241.42344    -0.00001     0.00002     0.00000
  E(xc)    -560.23244  -560.23244  -566.16562     0.00000     0.00000    -0.00000
  Local  -78059.93089-78059.93086 79731.29937     0.00000    -0.00007    -0.00001
  n-local    30.27237    30.27237    33.05478     0.00000     0.00000    -0.00000
  augment   623.92878   623.92874   663.66237     0.00003    -0.00000     0.00000
  Kinetic  1841.22843  1841.22844  1947.02418    -0.00001    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.29415   -13.29414     9.56049    -0.00001     0.00000     0.00000
  in kB     -38.98747   -38.98745    28.03785    -0.00002     0.00001     0.00000
  external pressure =      -16.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.888E-05 -.886E-06 0.188E+04   0.884E-07 -.264E-06 -.188E+04   -.282E-06 -.130E-06 -.132E+01   0.892E-05 0.126E-05 0.398E-03
   0.849E-05 -.128E+00 0.188E+04   -.790E-07 0.139E+00 -.188E+04   0.271E-06 -.113E-01 -.119E+01   -.873E-05 -.221E-04 0.415E-03
   -.111E+00 0.641E-01 0.188E+04   0.120E+00 -.694E-01 -.188E+04   -.982E-02 0.567E-02 -.119E+01   -.202E-04 0.543E-05 0.418E-03
   0.111E+00 0.641E-01 0.188E+04   -.120E+00 -.694E-01 -.188E+04   0.982E-02 0.567E-02 -.119E+01   0.202E-04 0.155E-04 0.407E-03
   -.126E+01 0.725E+00 0.115E+03   0.130E+01 -.753E+00 -.116E+03   -.765E-01 0.442E-01 0.114E+01   -.138E-05 0.538E-05 0.857E-03
   0.126E+01 0.725E+00 0.115E+03   -.130E+01 -.753E+00 -.116E+03   0.765E-01 0.442E-01 0.114E+01   0.135E-05 0.164E-05 0.861E-03
   0.517E-06 -.178E-04 0.126E+03   0.252E-05 0.205E-04 -.125E+03   -.582E-07 0.147E-06 0.309E+00   -.322E-05 -.272E-05 0.863E-03
   -.180E-05 -.145E+01 0.115E+03   -.131E-05 0.151E+01 -.116E+03   -.113E-06 -.883E-01 0.114E+01   0.323E-05 -.430E-05 0.857E-03
   0.605E+02 0.349E+02 -.162E+04   -.626E+02 -.362E+02 0.162E+04   0.212E+01 0.122E+01 0.408E+00   -.840E-05 -.774E-05 0.430E-03
   -.605E+02 0.349E+02 -.162E+04   0.626E+02 -.362E+02 0.162E+04   -.212E+01 0.122E+01 0.408E+00   0.777E-05 0.550E-06 0.421E-03
   -.152E-04 -.699E+02 -.162E+04   0.749E-05 0.723E+02 0.162E+04   0.453E-06 -.244E+01 0.408E+00   0.689E-05 0.849E-05 0.424E-03
   0.125E-04 0.434E-04 -.166E+04   -.480E-05 -.422E-04 0.166E+04   -.234E-06 -.593E-06 0.925E+00   -.758E-05 -.988E-06 0.440E-03
   0.918E-06 -.506E-04 -.145E+04   -.206E-05 0.623E-04 0.148E+04   0.725E-08 -.859E-05 -.319E+02   0.102E-05 -.137E-05 -.498E-04
 -----------------------------------------------------------------------------------------------
   -.200E-05 0.124E-04 0.309E+02   -.817E-14 0.624E-14 -.909E-12   0.102E-05 -.121E-04 -.309E+02   -.156E-06 -.102E-05 0.674E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.000000      0.000000     -1.045173
      4.15779      0.80017      8.00000         0.000000     -0.000751     -1.091789
      2.77186      3.20067      8.00000        -0.000650      0.000376     -1.091789
      5.54372      3.20067      8.00000         0.000650      0.000376     -1.091788
      5.54372      1.60033     10.26321        -0.027953      0.016139      0.865024
      2.77186      1.60033     10.26321         0.027954      0.016139      0.865024
      6.92965      4.00083     10.26321        -0.000000      0.000000      1.734083
      4.15779      4.00083     10.26321         0.000000     -0.032278      0.865024
      8.25407      4.76549     12.67384         0.007159      0.004135      0.006161
      5.60522      4.76549     12.67384        -0.007158      0.004134      0.006162
      6.92965      2.47152     12.67384        -0.000000     -0.008270      0.006164
      4.15779      2.40050     12.63223        -0.000000     -0.000000     -0.017720
      1.38593      0.80017     13.83974        -0.000000      0.000002     -0.009383
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000154


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06723086 eV

  energy  without entropy=      -76.05341625  energy(sigma->0) =      -76.06032356
 


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


    POTLOK:  cpu time      3.0122: real time      3.0131


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


     LOOP+:  cpu time    119.3431: real time    119.3762
 vacuum level on the upper side and lower side of the slab         5.742         5.770
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   546547. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      20057. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     204172. kBytes
   one-center                              :        404. kBytes
   wavefun                                 :     214638. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      123.209
                            User time (sec):      120.955
                          System time (sec):        2.254
                         Elapsed time (sec):      123.297
  
                   Maximum memory used (kb):     2058536.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       919732
                          Major page faults:            0
                 Voluntary context switches:         4748
