 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.07  02:34:46
 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 = Si actual labels PBE
   ENCUT = 450
   EDIFF = 1E-6
   PREC = Accurate
   ISYM = 0
   ISIF = 2
   NSW = 0
   IBRION = -1
   ISMEAR = 0
   SIGMA = 0.05
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LREAL = .FALSE.
   ADDGRID = .TRUE.
   ALGO = Normal
   NELM = 120
   NCORE = 1
   GGA = PE
   KSPACING = 0.5
   KGAMMA = .TRUE.

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 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 =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0009 (will be added to EATOM!!)
 
 
 POSCAR: Si8
  positions in cartesian coordinates
  No initial velocities read in


 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  0.999  0.014  1.000-   6 3.05   2 3.07   4 3.10   8 3.11
   2  0.261  0.258  0.264-   3 2.86   7 3.00   5 3.03   1 3.07
   3  0.009  0.491  0.499-   4 2.82   2 2.86   6 2.93   8 2.97
   4  0.234  0.746  0.724-   3 2.82   5 2.95   7 2.99   1 3.10
   5  0.511  0.002  0.520-   6 2.85   4 2.95   2 3.03
   6  0.741  0.265  0.741-   5 2.85   3 2.93   7 2.94   1 3.05
   7  0.486  0.506  0.984-   6 2.94   8 2.97   4 2.99   2 3.00
   8  0.751  0.725  0.243-   7 2.97   3 2.97   1 3.11
 

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 :     326.3541

  direct lattice vectors                    reciprocal lattice vectors
     6.864410212  0.000000000  0.000000000     0.145678940 -0.000152392 -0.000287266
     0.007225707  6.907401627  0.000000000     0.000000000  0.144772239 -0.000524176
     0.013598525  0.024920849  6.882895775     0.000000000  0.000000000  0.145287686

  length of vectors
     6.864410212  6.907405406  6.882954324     0.145679302  0.144773188  0.145287686

  position of ions in fractional coordinates (direct lattice)
     0.999124595  0.014317841  0.999792675
     0.260908813  0.257939142  0.264096513
     0.009056737  0.491352856  0.499150196
     0.234060676  0.746474035  0.724485586
     0.510957469  0.001897571  0.520266308
     0.741035038  0.265348439  0.740846432
     0.486223589  0.506422738  0.984136474
     0.751437446  0.724606137  0.243376601

  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

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

 
 
 KPOINTS: Automatic mesh                          

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.072839470 -0.000076196 -0.000143633     0.500000000  0.000000000  0.000000000
     0.000000000  0.072386120 -0.000262088     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.072643843     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.072839651  0.072386594  0.072643843

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.072839 -0.000076 -0.000144      1.000000
  0.000000  0.072386 -0.000262      1.000000
  0.072839  0.072310 -0.000406      1.000000
  0.000000  0.000000  0.072644      1.000000
  0.072839 -0.000076  0.072500      1.000000
  0.000000  0.072386  0.072382      1.000000
  0.072839  0.072310  0.072238      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     21
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 110592
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  90830
   dimension x,y,z NGX =    48 NGY =   48 NGZ =   48
   dimension x,y,z NGXF=    96 NGYF=   96 NGZF=   96
   support grid    NGXF=   192 NGYF=  192 NGZF=  192
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  11.62, 11.55, 11.59 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.25, 23.11, 23.19 a.u.

 SYSTEM =  Si actual labels PBE                    
 POSCAR =  Si8                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  450.0 eV  33.07 Ry    5.75 a.u.  11.87 11.95 11.91*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    120;   NELMIN=  2; NELMDL= -5     # 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

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = 0.1E-04   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  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.108E-26a.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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      32.0000    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 =  0.12E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      40.79       275.29
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.754910  1.426573  7.753810  0.569889
  Thomas-Fermi vector in A             =   1.852684
 
 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     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    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
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands             5
 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  :      450.00
  volume of cell :      326.35
      direct lattice vectors                 reciprocal lattice vectors
     6.864410212  0.000000000  0.000000000     0.145678940 -0.000152392 -0.000287266
     0.007225707  6.907401627  0.000000000     0.000000000  0.144772239 -0.000524176
     0.013598525  0.024920849  6.882895775     0.000000000  0.000000000  0.145287686

  length of vectors
     6.864410212  6.907405406  6.882954324     0.145679302  0.144773188  0.145287686


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.125
   0.07283947 -0.00007620 -0.00014363       0.125
   0.00000000  0.07238612 -0.00026209       0.125
   0.07283947  0.07230992 -0.00040572       0.125
   0.00000000  0.00000000  0.07264384       0.125
   0.07283947 -0.00007620  0.07250021       0.125
   0.00000000  0.07238612  0.07238176       0.125
   0.07283947  0.07230992  0.07223812       0.125
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.125
   0.00000000  0.50000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.125
   0.00000000  0.00000000  0.50000000       0.125
   0.50000000  0.00000000  0.50000000       0.125
   0.00000000  0.50000000  0.50000000       0.125
   0.50000000  0.50000000  0.50000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.99912459  0.01431784  0.99979267
   0.26090881  0.25793914  0.26409651
   0.00905674  0.49135286  0.49915020
   0.23406068  0.74647404  0.72448559
   0.51095747  0.00189757  0.52026631
   0.74103504  0.26534844  0.74084643
   0.48622359  0.50642274  0.98413647
   0.75143745  0.72460614  0.24337660
 
 position of ions in cartesian coordinates  (Angst):
   6.87210023  0.12381476  6.88146878
   1.79644023  1.78827076  1.81774878
   0.07250723  3.40641076  3.43559878
   1.62193423  5.17425076  4.98655878
   3.51451023  0.02607276  3.58093878
   5.09876023  1.85133076  5.09916878
   3.35468023  3.52259076  6.77370878
   5.16672023  5.01121076  1.67513578
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    7087
 k-point     2 :   0.5000 0.0000 0.0000  plane waves:    7058
 k-point     3 :   0.0000 0.5000 0.0000  plane waves:    7064
 k-point     4 :   0.5000 0.5000 0.0000  plane waves:    7086
 k-point     5 :   0.0000 0.0000 0.5000  plane waves:    7048
 k-point     6 :   0.5000 0.0000 0.5000  plane waves:    7086
 k-point     7 :   0.0000 0.5000 0.5000  plane waves:    7090
 k-point     8 :   0.5000 0.5000 0.5000  plane waves:    7096

 maximum and minimum number of plane-waves per node :      7096     7048

 maximum number of plane-waves:      7096
 maximum index in each direction: 
   IXMAX=   11   IYMAX=   11   IZMAX=   11
   IXMIN=  -12   IYMIN=  -12   IZMIN=  -12


 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   232040. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       4541. kBytes
   fftplans                                :     130712. kBytes
   grid                                    :      47517. kBytes
   one-center                              :         24. kBytes
   wavefun                                 :      19246. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 23   NGZ = 23
  (NGX  = 96   NGY  = 96   NGZ  = 96)
  gives a total of  12167 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         87959 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.257
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0050: real time      0.0050


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




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


    POTLOK:  cpu time      0.0521: real time      0.0521
    SETDIJ:  cpu time      0.2380: real time      0.2376
     EDDAV:  cpu time      0.4702: real time      0.4697
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.7607: real time      0.7597

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.7133428E+02  (-0.9472236E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =       -97.28920686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -83.09031264
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        -0.17785479
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        71.33427779 eV

  energy without entropy =       71.33427780  energy(sigma->0) =       71.33427779


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




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


     EDDAV:  cpu time      0.2825: real time      0.2822
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2827: real time      0.2825

 eigenvalue-minimisations  :   434
 total energy-change (2. order) :-0.9546619E+02  (-0.9105175E+02)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =       -97.28920686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -83.09031264
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00518577
  eigenvalues    EBANDS =       -95.63886130
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -24.13191447 eV

  energy without entropy =      -24.12672871  energy(sigma->0) =      -24.12932159


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




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


     EDDAV:  cpu time      0.2916: real time      0.2919
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2919: real time      0.2923

 eigenvalue-minimisations  :   451
 total energy-change (2. order) :-0.6764967E+01  (-0.6537639E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =       -97.28920686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -83.09031264
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00499512
  eigenvalues    EBANDS =      -102.40401867
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -30.89688119 eV

  energy without entropy =      -30.89188607  energy(sigma->0) =      -30.89438363


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




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


     EDDAV:  cpu time      0.2887: real time      0.2883
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2890: real time      0.2886

 eigenvalue-minimisations  :   443
 total energy-change (2. order) :-0.1725407E+00  (-0.1720672E+00)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =       -97.28920686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -83.09031264
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00497789
  eigenvalues    EBANDS =      -102.57657658
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.06942187 eV

  energy without entropy =      -31.06444399  energy(sigma->0) =      -31.06693293


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




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


     EDDAV:  cpu time      0.3007: real time      0.3004
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2485: real time      0.2482
    MIXING:  cpu time      0.0198: real time      0.0198
    --------------------------------------------
      LOOP:  cpu time      0.5693: real time      0.5687

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.5761058E-02  (-0.5759972E-02)
 number of electron      32.0000000 magnetization 
 augmentation part       -2.0029638 magnetization 

 Broyden mixing:
  rms(total) = 0.37007E+00    rms(broyden)= 0.37006E+00
  rms(prec ) = 0.55433E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =       -97.28920686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -83.09031264
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00494255
  eigenvalues    EBANDS =      -102.58237297
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.07518293 eV

  energy without entropy =      -31.07024038  energy(sigma->0) =      -31.07271166


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




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


    POTLOK:  cpu time      0.0179: real time      0.0179
    SETDIJ:  cpu time      0.2423: real time      0.2420
     EDDAV:  cpu time      0.3024: real time      0.3020
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2529: real time      0.2525
    MIXING:  cpu time      0.0208: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time      0.8365: real time      0.8354

 eigenvalue-minimisations  :   475
 total energy-change (2. order) : 0.1331756E-01  (-0.1025525E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       -2.0042957 magnetization 

 Broyden mixing:
  rms(total) = 0.22330E+00    rms(broyden)= 0.22330E+00
  rms(prec ) = 0.34314E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2794
  2.2794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =       -98.21225351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -82.96464898
  PAW double counting   =       861.22728687     -720.36804385
  entropy T*S    EENTRO =        -0.00812294
  eigenvalues    EBANDS =      -101.88148046
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.06186537 eV

  energy without entropy =      -31.05374244  energy(sigma->0) =      -31.05780391


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




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


    POTLOK:  cpu time      0.0139: real time      0.0139
    SETDIJ:  cpu time      0.2378: real time      0.2380
     EDDAV:  cpu time      0.3130: real time      0.3127
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2527: real time      0.2524
    MIXING:  cpu time      0.0209: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time      0.8385: real time      0.8381

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.5745077E-02  (-0.6851181E-02)
 number of electron      32.0000000 magnetization 
 augmentation part       -2.0158972 magnetization 

 Broyden mixing:
  rms(total) = 0.67336E-01    rms(broyden)= 0.67336E-01
  rms(prec ) = 0.12039E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6095
  0.8167  2.4024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =       -99.75344320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -82.73582280
  PAW double counting   =      1030.09560105     -889.11455639
  entropy T*S    EENTRO =        -0.00668380
  eigenvalues    EBANDS =      -100.68661265
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.05612030 eV

  energy without entropy =      -31.04943650  energy(sigma->0) =      -31.05277840


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




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


    POTLOK:  cpu time      0.0137: real time      0.0136
    SETDIJ:  cpu time      0.2345: real time      0.2342
     EDDAV:  cpu time      0.2952: real time      0.2948
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2510: real time      0.2508
    MIXING:  cpu time      0.0205: real time      0.0204
    --------------------------------------------
      LOOP:  cpu time      0.8152: real time      0.8142

 eigenvalue-minimisations  :   459
 total energy-change (2. order) :-0.4332668E-03  (-0.1881378E-02)
 number of electron      32.0000000 magnetization 
 augmentation part       -2.0186696 magnetization 

 Broyden mixing:
  rms(total) = 0.30875E-01    rms(broyden)= 0.30875E-01
  rms(prec ) = 0.38884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8552
  2.4059  2.4059  0.7537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =      -100.73129522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -82.60632578
  PAW double counting   =      1075.56968560     -934.54787368
  entropy T*S    EENTRO =        -0.00801349
  eigenvalues    EBANDS =       -99.87812850
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.05655356 eV

  energy without entropy =      -31.04854008  energy(sigma->0) =      -31.05254682


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




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


    POTLOK:  cpu time      0.0136: real time      0.0136
    SETDIJ:  cpu time      0.2388: real time      0.2385
     EDDAV:  cpu time      0.2797: real time      0.2800
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2464: real time      0.2460
    MIXING:  cpu time      0.0208: real time      0.0207
    --------------------------------------------
      LOOP:  cpu time      0.7996: real time      0.7990

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2214984E-02  (-0.3805898E-03)
 number of electron      32.0000000 magnetization 
 augmentation part       -2.0181535 magnetization 

 Broyden mixing:
  rms(total) = 0.13271E-01    rms(broyden)= 0.13271E-01
  rms(prec ) = 0.17938E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7906
  2.9417  2.5864  0.8171  0.8171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =      -101.14687211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -82.56893943
  PAW double counting   =      1031.34041429     -890.32998094
  entropy T*S    EENTRO =        -0.00796655
  eigenvalues    EBANDS =       -99.49082130
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.05876855 eV

  energy without entropy =      -31.05080200  energy(sigma->0) =      -31.05478527


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




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


    POTLOK:  cpu time      0.0136: real time      0.0136
    SETDIJ:  cpu time      0.2385: real time      0.2383
     EDDAV:  cpu time      0.2761: real time      0.2757
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.2492: real time      0.2489
    MIXING:  cpu time      0.0214: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time      0.7992: real time      0.7982

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.9784126E-03  (-0.1160464E-03)
 number of electron      32.0000000 magnetization 
 augmentation part       -2.0176765 magnetization 

 Broyden mixing:
  rms(total) = 0.29985E-02    rms(broyden)= 0.29985E-02
  rms(prec ) = 0.47177E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6672
  2.8354  2.3493  0.8299  0.9251  1.3965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =      -101.44334009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -82.54122898
  PAW double counting   =      1004.51077412     -863.50365145
  entropy T*S    EENTRO =        -0.00785956
  eigenvalues    EBANDS =       -99.21983849
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.05974696 eV

  energy without entropy =      -31.05188740  energy(sigma->0) =      -31.05581718


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




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


    POTLOK:  cpu time      0.0136: real time      0.0136
    SETDIJ:  cpu time      0.2387: real time      0.2383
     EDDAV:  cpu time      0.2789: real time      0.2785
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2453: real time      0.2450
    MIXING:  cpu time      0.0210: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time      0.7977: real time      0.7968

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.9125483E-04  (-0.1013091E-04)
 number of electron      32.0000000 magnetization 
 augmentation part       -2.0176954 magnetization 

 Broyden mixing:
  rms(total) = 0.15196E-02    rms(broyden)= 0.15196E-02
  rms(prec ) = 0.25912E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7494
  3.1784  2.5302  2.0759  0.8400  0.9359  0.9359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =      -101.46314796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -82.53888770
  PAW double counting   =      1007.18042164     -866.17018977
  entropy T*S    EENTRO =        -0.00791241
  eigenvalues    EBANDS =       -99.20551951
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.05983822 eV

  energy without entropy =      -31.05192581  energy(sigma->0) =      -31.05588201


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




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


    POTLOK:  cpu time      0.0137: real time      0.0137
    SETDIJ:  cpu time      0.2331: real time      0.2334
     EDDAV:  cpu time      0.2757: real time      0.2754
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2441: real time      0.2439
    MIXING:  cpu time      0.0215: real time      0.0214
    --------------------------------------------
      LOOP:  cpu time      0.7885: real time      0.7880

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.7774957E-04  (-0.1090737E-04)
 number of electron      32.0000000 magnetization 
 augmentation part       -2.0175491 magnetization 

 Broyden mixing:
  rms(total) = 0.62798E-03    rms(broyden)= 0.62798E-03
  rms(prec ) = 0.86584E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7232
  3.2577  2.5701  2.3672  1.1703  0.9779  0.8456  0.8735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =      -101.50920622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -82.53460843
  PAW double counting   =      1005.30246051     -864.29071913
  entropy T*S    EENTRO =        -0.00792031
  eigenvalues    EBANDS =       -99.16531988
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.05991597 eV

  energy without entropy =      -31.05199565  energy(sigma->0) =      -31.05595581


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




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


    POTLOK:  cpu time      0.0137: real time      0.0137
    SETDIJ:  cpu time      0.2479: real time      0.2475
     EDDAV:  cpu time      0.2766: real time      0.2761
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2512: real time      0.2510
    MIXING:  cpu time      0.0210: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time      0.8107: real time      0.8097

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3788206E-05  (-0.5189143E-06)
 number of electron      32.0000000 magnetization 
 augmentation part       -2.0175614 magnetization 

 Broyden mixing:
  rms(total) = 0.28748E-03    rms(broyden)= 0.28748E-03
  rms(prec ) = 0.46439E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7364
  3.5665  2.5946  2.3303  1.3953  1.3953  0.8210  0.8939  0.8939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =      -101.51177071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -82.53416474
  PAW double counting   =      1006.01169313     -864.99955717
  entropy T*S    EENTRO =        -0.00791851
  eigenvalues    EBANDS =       -99.16359925
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.05991975 eV

  energy without entropy =      -31.05200124  energy(sigma->0) =      -31.05596050


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




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


    POTLOK:  cpu time      0.0139: real time      0.0139
    SETDIJ:  cpu time      0.2422: real time      0.2419
     EDDAV:  cpu time      0.2417: real time      0.2422
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2470: real time      0.2465
    MIXING:  cpu time      0.0222: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time      0.7674: real time      0.7669

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.2046071E-05  (-0.3827842E-06)
 number of electron      32.0000000 magnetization 
 augmentation part       -2.0175333 magnetization 

 Broyden mixing:
  rms(total) = 0.18394E-03    rms(broyden)= 0.18394E-03
  rms(prec ) = 0.20203E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7369
  3.6409  2.7063  2.4636  1.8444  1.1771  1.1771  0.8197  0.9014  0.9014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =      -101.51973637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -82.53327124
  PAW double counting   =      1005.99472351     -864.98244338
  entropy T*S    EENTRO =        -0.00791822
  eigenvalues    EBANDS =       -99.15667360
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.05992180 eV

  energy without entropy =      -31.05200358  energy(sigma->0) =      -31.05596269


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




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


    POTLOK:  cpu time      0.0137: real time      0.0137
    SETDIJ:  cpu time      0.2471: real time      0.2468
     EDDAV:  cpu time      0.2240: real time      0.2237
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.4853: real time      0.4847

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.4726007E-07  (-0.3051108E-07)
 number of electron      32.0000000 magnetization 
 augmentation part       -2.0175333 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.60154135
  Ewald energy   TEWEN  =      -719.98385374
  -Hartree energ DENC   =      -101.51980474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -82.53316233
  PAW double counting   =      1006.31833448     -865.30598130
  entropy T*S    EENTRO =        -0.00791833
  eigenvalues    EBANDS =       -99.15678713
  atomic energy  EATOM  =       824.52770989
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.05992185 eV

  energy without entropy =      -31.05200352  energy(sigma->0) =      -31.05596268


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -89.3585       2 -89.2745       3 -89.2431       4 -89.3004       5 -89.3106
       6 -89.2520       7 -89.2881       8 -89.3541
 
 
 
 E-fermi :   0.3040     XC(G=0):  -6.8535     alpha+bet : -5.8794

 val. band max:        0.2786429319   @ k =   0.5000   0.5000   0.5000
 cond. band min:       0.3182903858   @ k =   0.5000   0.5000   0.5000
 fundamental gap:      0.0396474539
 Fermi energy:         0.3040337250

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8601      2.00000
      2      -6.0205      2.00000
      3      -5.9135      2.00000
      4      -5.8189      2.00000
      5      -5.7400      2.00000
      6      -5.6907      2.00000
      7      -5.6117      2.00000
      8      -2.1142      2.00000
      9      -0.9057      2.00000
     10      -0.8614      2.00000
     11      -0.7900      2.00000
     12      -0.7825      2.00000
     13      -0.7070      2.00000
     14      -0.6261      2.00000
     15       0.4681      0.00000
     16       0.6951      0.00000
     17       0.7512      0.00000
     18       1.3537      0.00000
     19       1.4856      0.00000
     20       1.6755      0.00000
     21       1.7786      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3544      2.00000
      2      -7.2899      2.00000
      3      -5.9035      2.00000
      4      -5.8159      2.00000
      5      -5.7422      2.00000
      6      -5.6409      2.00000
      7      -3.7520      2.00000
      8      -3.6866      2.00000
      9      -1.1817      2.00000
     10      -1.1190      2.00000
     11      -1.0551      2.00000
     12      -1.0394      2.00000
     13      -0.3183      2.00000
     14      -0.2152      2.00000
     15      -0.2073      2.00000
     16      -0.1540      2.00000
     17       1.7384      0.00000
     18       1.8034      0.00000
     19       1.8477      0.00000
     20       1.9373      0.00000
     21       2.8754      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.4469      2.00000
      2      -7.1817      2.00000
      3      -5.9421      2.00000
      4      -5.8002      2.00000
      5      -5.7689      2.00000
      6      -5.6037      2.00000
      7      -3.8717      2.00000
      8      -3.5623      2.00000
      9      -1.1529      2.00000
     10      -1.1402      2.00000
     11      -1.0336      2.00000
     12      -1.0062      2.00000
     13      -0.4259      2.00000
     14      -0.4045      2.00000
     15      -0.1249      2.00000
     16       0.0202      2.00000
     17       1.6941      0.00000
     18       1.7999      0.00000
     19       1.8925      0.00000
     20       2.0257      0.00000
     21       2.7448      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.0952      2.00000
      2      -6.9346      2.00000
      3      -6.7854      2.00000
      4      -6.6635      2.00000
      5      -4.6520      2.00000
      6      -4.6081      2.00000
      7      -4.4676      2.00000
      8      -4.2741      2.00000
      9      -1.2160      2.00000
     10      -1.0897      2.00000
     11      -1.0422      2.00000
     12      -0.9541      2.00000
     13      -0.3887      2.00000
     14       0.0105      2.00000
     15       0.0190      2.00000
     16       0.1533      1.99998
     17       1.3514      0.00000
     18       1.5741      0.00000
     19       1.6271      0.00000
     20       1.7130      0.00000
     21       3.4287      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -7.4564      2.00000
      2      -7.1636      2.00000
      3      -5.9631      2.00000
      4      -5.7598      2.00000
      5      -5.7414      2.00000
      6      -5.6728      2.00000
      7      -3.8569      2.00000
      8      -3.5510      2.00000
      9      -1.1283      2.00000
     10      -1.1141      2.00000
     11      -1.0660      2.00000
     12      -1.0213      2.00000
     13      -0.5672      2.00000
     14      -0.2926      2.00000
     15      -0.0780      2.00000
     16      -0.0607      2.00000
     17       1.6150      0.00000
     18       1.8594      0.00000
     19       1.9445      0.00000
     20       2.0263      0.00000
     21       2.7817      0.00000

 k-point     6 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -7.0811      2.00000
      2      -6.9746      2.00000
      3      -6.7626      2.00000
      4      -6.6528      2.00000
      5      -4.6846      2.00000
      6      -4.5944      2.00000
      7      -4.4283      2.00000
      8      -4.3099      2.00000
      9      -1.2323      2.00000
     10      -1.1162      2.00000
     11      -1.0264      2.00000
     12      -0.9726      2.00000
     13      -0.2644      2.00000
     14      -0.1381      2.00000
     15       0.0343      2.00000
     16       0.2440      1.91062
     17       1.4180      0.00000
     18       1.5113      0.00000
     19       1.6063      0.00000
     20       1.7131      0.00000
     21       3.3967      0.00000

 k-point     7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -7.1021      2.00000
      2      -6.9079      2.00000
      3      -6.8659      2.00000
      4      -6.5975      2.00000
      5      -4.6811      2.00000
      6      -4.5261      2.00000
      7      -4.4360      2.00000
      8      -4.3687      2.00000
      9      -1.2062      2.00000
     10      -1.0991      2.00000
     11      -1.0753      2.00000
     12      -0.9689      2.00000
     13      -0.1712      2.00000
     14      -0.1059      2.00000
     15       0.0327      2.00000
     16       0.1045      2.00000
     17       1.4564      0.00000
     18       1.5289      0.00000
     19       1.5508      0.00000
     20       1.6831      0.00000
     21       3.4548      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -7.0506      2.00000
      2      -6.8433      2.00000
      3      -6.7955      2.00000
      4      -6.6009      2.00000
      5      -4.9470      2.00000
      6      -4.7239      2.00000
      7      -4.6587      2.00000
      8      -4.4278      2.00000
      9      -0.4072      2.00000
     10      -0.2138      2.00000
     11      -0.1673      2.00000
     12       0.0017      2.00000
     13       0.0217      2.00000
     14       0.1177      2.00000
     15       0.1426      2.00000
     16       0.1590      1.99996
     17       0.2499      1.87428
     18       0.2786      1.52734
     19       0.3183      0.68677
     20       0.4199      0.00105
     21       3.0844      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 19.063  26.601  -0.000  -0.001   0.001  -0.000  -0.002   0.001
 26.601  37.125  -0.000  -0.002   0.001  -0.000  -0.003   0.002
 -0.000  -0.000   4.255   0.000  -0.000   7.934   0.000  -0.000
 -0.001  -0.002   0.000   4.255  -0.001   0.000   7.935  -0.001
  0.001   0.001  -0.000  -0.001   4.255  -0.000  -0.001   7.936
 -0.000  -0.000   7.934   0.000  -0.000  14.807   0.000  -0.000
 -0.002  -0.003   0.000   7.935  -0.001   0.000  14.808  -0.002
  0.001   0.002  -0.000  -0.001   7.936  -0.000  -0.002  14.809
 total augmentation occupancy for first ion, spin component:            1
  2.078  -0.208   0.005  -0.022  -0.002  -0.003   0.002   0.002
 -0.208   0.191   0.007   0.032  -0.000  -0.000  -0.004   0.000
  0.005   0.007   1.132  -0.011  -0.001  -0.142   0.000   0.000
 -0.022   0.032  -0.011   1.097   0.075   0.000  -0.138  -0.012
 -0.002  -0.000  -0.001   0.075   1.053   0.000  -0.012  -0.129
 -0.003  -0.000  -0.142   0.000   0.000   0.021   0.000  -0.000
  0.002  -0.004   0.000  -0.138  -0.012   0.000   0.021   0.002
  0.002   0.000   0.000  -0.012  -0.129  -0.000   0.002   0.019


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


    CHARGE:  cpu time      0.2687: real time      0.2684
    FORLOC:  cpu time      0.0035: real time      0.0035
    FORNL :  cpu time      1.5264: real time      1.5249
    STRESS:  cpu time      4.6026: real time      4.5973
    FORCOR:  cpu time      0.0188: real time      0.0188
    FORHAR:  cpu time      0.0036: real time      0.0036
    MIXING:  cpu time      0.0242: real time      0.0242
    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     6.60154     6.60154     6.60154
  Ewald    -238.75741  -239.53007  -241.69748     8.97794     5.75862     6.84122
  Hartree    34.54288    33.75569    33.22161     2.35466     1.27879     2.18551
  E(xc)     -90.28755   -90.28609   -90.28744     0.03410     0.01843     0.02583
  Local    -172.10713  -171.22574  -167.92098   -10.81340    -6.48031    -9.50814
  n-local   303.80049   304.06920   303.70203     0.25948     0.17333     0.39200
  augment   -51.62395   -51.71051   -51.62749     0.00735     0.01461    -0.07907
  Kinetic   185.19634   185.94967   185.51691    -1.20362    -0.85081    -0.18245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.63479   -22.37631   -22.49128    -0.38349    -0.08734    -0.32510
  in kB    -111.12145  -109.85248  -110.41694    -1.88267    -0.42876    -1.59601
  external pressure =     -110.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      326.35
      direct lattice vectors                 reciprocal lattice vectors
     6.864410212  0.000000000  0.000000000     0.145678940 -0.000152392 -0.000287266
     0.007225707  6.907401627  0.000000000     0.000000000  0.144772239 -0.000524176
     0.013598525  0.024920849  6.882895775     0.000000000  0.000000000  0.145287686

  length of vectors
     6.864410212  6.907405406  6.882954324     0.145679302  0.144773188  0.145287686


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.271E+00 0.755E+00 -.162E+01   0.112E+00 -.589E+00 0.210E+01   0.533E-01 -.321E+00 -.514E+00   0.908E-04 0.103E-03 -.141E-04
   -.162E+01 0.356E+01 0.270E+01   0.200E+01 -.438E+01 -.293E+01   -.547E+00 0.761E+00 0.666E-01   0.732E-04 -.612E-04 -.659E-04
   0.232E+01 0.341E+00 0.132E+01   -.202E+01 -.326E+00 -.149E+01   -.417E+00 0.109E+00 -.144E-02   -.647E-04 -.906E-04 0.391E-04
   0.682E+00 -.367E+01 -.261E+01   -.130E+01 0.433E+01 0.283E+01   0.857E+00 -.606E+00 0.167E+00   0.747E-04 0.704E-04 -.292E-04
   -.139E+01 0.305E+01 0.321E+01   0.196E+01 -.330E+01 -.322E+01   -.819E+00 0.378E+00 -.295E+00   0.127E-04 -.684E-04 -.118E-03
   -.173E+01 0.526E+00 -.257E+01   0.139E+01 -.935E+00 0.283E+01   0.427E+00 0.159E+00 -.766E-01   0.281E-04 0.303E-04 -.305E-04
   0.146E+01 -.115E+01 -.113E+01   -.152E+01 0.173E+01 0.128E+01   0.291E+00 -.670E+00 0.438E-01   -.302E-04 -.104E-03 0.563E-04
   0.674E+00 -.331E+01 0.758E+00   -.611E+00 0.346E+01 -.140E+01   0.369E-01 0.839E-01 0.570E+00   -.179E-03 0.748E-04 0.193E-03
 -----------------------------------------------------------------------------------------------
   0.118E+00 0.105E+00 0.402E-01   0.400E-14 -.444E-15 -.888E-15   -.118E+00 -.105E+00 -.403E-01   0.555E-05 -.457E-04 0.306E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.87210      0.12381      6.88147        -0.105170     -0.153994     -0.036546
      1.79644      1.78827      1.81775        -0.172725     -0.057242     -0.166044
      0.07251      3.40641      3.43560        -0.119118      0.123531     -0.171168
      1.62193      5.17425      4.98656         0.237185      0.054179      0.379246
      3.51451      0.02607      3.58094        -0.250454      0.128020     -0.301707
      5.09876      1.85133      5.09917         0.081468     -0.249249      0.174869
      3.35468      3.52259      6.77371         0.228975     -0.085182      0.192176
      5.16672      5.01121      1.67514         0.099838      0.239936     -0.070825
 -----------------------------------------------------------------------------------
    total drift:                                0.000007     -0.000007      0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -31.05992185 eV

  energy  without entropy=      -31.05200352  energy(sigma->0) =      -31.05596268
 


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


    POTLOK:  cpu time      0.2550: real time      0.2546


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


     LOOP+:  cpu time     16.9091: real time     16.8928
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   232040. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       4541. kBytes
   fftplans                                :     130712. kBytes
   grid                                    :      47517. kBytes
   one-center                              :         24. kBytes
   wavefun                                 :      19246. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       20.557
                            User time (sec):       16.754
                          System time (sec):        3.802
                         Elapsed time (sec):       20.783
  
                   Maximum memory used (kb):     1839576.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1792460
                          Major page faults:            4
                 Voluntary context switches:         3867
