 vasp.6.6.1 17Jul2026 (build Oct 12 2026 21:50:18) complex                       
 executed on              LinuxNV date 2026.11.11  16:31:07
 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 = Si2 DPGEN native initialization
   ENCUT = 500
   PREC = Accurate
   EDIFF = 1E-6
   ISMEAR = 0
   SIGMA = 0.05
   ALGO = Normal
   NELM = 120
   KSPACING = 0.6
   KGAMMA = .TRUE.
   LREAL = .FALSE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ISYM = 0
   IBRION = 0
   NSW = 5
   POTIM = 0.5
   TEBEG = 300
   TEEND = 300
   MDALGO = 2
   SMASS = 0
   ISIF = 2
   LH5 = .FALSE.

 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=    0.0006 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in cartesian coordinates
  No initial velocities read in



  MD-specific parameters
                MDALGO =   2
                 CNEXP =     9.000   14.000
 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  0.875  0.875  0.875-   2 2.35   2 2.35   2 2.36   2 2.36
   2  0.126  0.125  0.124-   1 2.35   1 2.35   1 2.36   1 2.36
 

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 :      40.3100

  direct lattice vectors                    reciprocal lattice vectors
     3.837778508  0.000000000  0.000000000     0.260567408 -0.150072258 -0.102514103
     1.923179264  3.339177039  0.000000000     0.000000000  0.299474987 -0.108371810
     1.893120767  1.138281168  3.145529626     0.000000000  0.000000000  0.317911487

  length of vectors
     3.837778508  3.853403921  3.843689228     0.317688839  0.318480324  0.317911487

  position of ions in fractional coordinates (direct lattice)
     0.875110061  0.874961291  0.874821491
     0.125820149  0.125149698  0.124127928

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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

 
 

Automatic generation of k-mesh.
 Grid dimensions derived from KSPACING:
 generate k-points for:    4    4    4

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.065141852 -0.037518064 -0.025628526     0.250000000 -0.000000000  0.000000000
     0.000000000  0.074868747 -0.027092952     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.079477872     0.000000000  0.000000000  0.250000000

  Length of vectors
     0.079422210  0.079620081  0.079477872

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     36 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.250000  0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.250000  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.250000  0.000000  0.250000      2.000000
  0.500000  0.000000  0.250000      2.000000
 -0.250000  0.000000  0.250000      2.000000
  0.000000  0.250000  0.250000      2.000000
  0.250000  0.250000  0.250000      2.000000
  0.500000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.000000  0.500000  0.250000      2.000000
  0.250000  0.500000  0.250000      2.000000
  0.500000  0.500000  0.250000      2.000000
 -0.250000  0.500000  0.250000      2.000000
  0.000000 -0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
  0.500000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.250000  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.250000  0.500000      2.000000
  0.250000  0.250000  0.500000      2.000000
  0.500000  0.250000  0.500000      2.000000
 -0.250000  0.250000  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.250000  0.500000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.065142 -0.037518 -0.025629      2.000000
  0.130284 -0.075036 -0.051257      1.000000
  0.000000  0.074869 -0.027093      2.000000
  0.065142  0.037351 -0.052721      2.000000
  0.130284 -0.000167 -0.078350      2.000000
 -0.065142  0.112387 -0.001464      2.000000
  0.000000  0.149737 -0.054186      1.000000
  0.065142  0.112219 -0.079814      2.000000
  0.130284  0.074701 -0.105443      1.000000
  0.000000  0.000000  0.079478      2.000000
  0.065142 -0.037518  0.053849      2.000000
  0.130284 -0.075036  0.028221      2.000000
 -0.065142  0.037518  0.105106      2.000000
  0.000000  0.074869  0.052385      2.000000
  0.065142  0.037351  0.026756      2.000000
  0.130284 -0.000167  0.001128      2.000000
 -0.065142  0.112387  0.078013      2.000000
  0.000000  0.149737  0.025292      2.000000
  0.065142  0.112219 -0.000337      2.000000
  0.130284  0.074701 -0.025965      2.000000
 -0.065142  0.187256  0.050920      2.000000
  0.000000 -0.074869  0.106571      2.000000
  0.065142 -0.112387  0.080942      2.000000
  0.130284 -0.149905  0.055314      2.000000
 -0.065142 -0.037351  0.132199      2.000000
  0.000000  0.000000  0.158956      1.000000
  0.065142 -0.037518  0.133327      2.000000
  0.130284 -0.075036  0.107699      1.000000
  0.000000  0.074869  0.131863      2.000000
  0.065142  0.037351  0.106234      2.000000
  0.130284 -0.000167  0.080606      2.000000
 -0.065142  0.112387  0.157491      2.000000
  0.000000  0.149737  0.104770      1.000000
  0.065142  0.112219  0.079141      2.000000
  0.130284  0.074701  0.053513      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     36   k-points in BZ     NKDIM =     36   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18405
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.13, 12.08, 12.11 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.26, 24.16, 24.22 a.u.

 SYSTEM =  Si2 DPGEN native initialization         
 POSCAR =  Si                                      

 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  =  500.0 eV  36.75 Ry    6.06 a.u.   7.00  7.03  7.01*2*pi/ulx,y,z
   ENINI  =  500.0     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    =      5    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      5    inner block; outer block 
   IBRION =      0    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 =     12    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   =  300.0    initial temperature
   TEBEG  =  300.0;   TEEND  = 300.0 temperature during run
   SMASS  =   0.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.31E+15 period in steps = 0.40E+02 mass=   0.116E-30a.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 =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.16       136.01
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.954920  1.804538 12.406782  0.911873
  Thomas-Fermi vector in A             =   2.083711
 
 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


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


 molecular dynamics for ions
   using nose mass (canonical ensemble)
 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             4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      500.00
  volume of cell :       40.31
      direct lattice vectors                 reciprocal lattice vectors
     3.837778508  0.000000000  0.000000000     0.260567408 -0.150072258 -0.102514103
     1.923179264  3.339177039  0.000000000     0.000000000  0.299474987 -0.108371810
     1.893120767  1.138281168  3.145529626     0.000000000  0.000000000  0.317911487

  length of vectors
     3.837778508  3.853403921  3.843689228     0.317688839  0.318480324  0.317911487


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.016
   0.06514185 -0.03751806 -0.02562853       0.031
   0.13028370 -0.07503613 -0.05125705       0.016
   0.00000000  0.07486875 -0.02709295       0.031
   0.06514185  0.03735068 -0.05272148       0.031
   0.13028370 -0.00016738 -0.07835000       0.031
  -0.06514185  0.11238681 -0.00146443       0.031
   0.00000000  0.14973749 -0.05418590       0.016
   0.06514185  0.11221943 -0.07981443       0.031
   0.13028370  0.07470136 -0.10544296       0.016
   0.00000000  0.00000000  0.07947787       0.031
   0.06514185 -0.03751806  0.05384935       0.031
   0.13028370 -0.07503613  0.02822082       0.031
  -0.06514185  0.03751806  0.10510640       0.031
   0.00000000  0.07486875  0.05238492       0.031
   0.06514185  0.03735068  0.02675639       0.031
   0.13028370 -0.00016738  0.00112787       0.031
  -0.06514185  0.11238681  0.07801344       0.031
   0.00000000  0.14973749  0.02529197       0.031
   0.06514185  0.11221943 -0.00033656       0.031
   0.13028370  0.07470136 -0.02596508       0.031
  -0.06514185  0.18725556  0.05092049       0.031
   0.00000000 -0.07486875  0.10657082       0.031
   0.06514185 -0.11238681  0.08094230       0.031
   0.13028370 -0.14990488  0.05531377       0.031
  -0.06514185 -0.03735068  0.13219935       0.031
   0.00000000  0.00000000  0.15895574       0.016
   0.06514185 -0.03751806  0.13332722       0.031
   0.13028370 -0.07503613  0.10769869       0.016
   0.00000000  0.07486875  0.13186279       0.031
   0.06514185  0.03735068  0.10623427       0.031
   0.13028370 -0.00016738  0.08060574       0.031
  -0.06514185  0.11238681  0.15749132       0.031
   0.00000000  0.14973749  0.10476984       0.016
   0.06514185  0.11221943  0.07914131       0.031
   0.13028370  0.07470136  0.05351279       0.016
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.031
   0.50000000  0.00000000  0.00000000       0.016
   0.00000000  0.25000000  0.00000000       0.031
   0.25000000  0.25000000  0.00000000       0.031
   0.50000000  0.25000000  0.00000000       0.031
  -0.25000000  0.25000000  0.00000000       0.031
   0.00000000  0.50000000  0.00000000       0.016
   0.25000000  0.50000000  0.00000000       0.031
   0.50000000  0.50000000  0.00000000       0.016
   0.00000000  0.00000000  0.25000000       0.031
   0.25000000  0.00000000  0.25000000       0.031
   0.50000000  0.00000000  0.25000000       0.031
  -0.25000000  0.00000000  0.25000000       0.031
   0.00000000  0.25000000  0.25000000       0.031
   0.25000000  0.25000000  0.25000000       0.031
   0.50000000  0.25000000  0.25000000       0.031
  -0.25000000  0.25000000  0.25000000       0.031
   0.00000000  0.50000000  0.25000000       0.031
   0.25000000  0.50000000  0.25000000       0.031
   0.50000000  0.50000000  0.25000000       0.031
  -0.25000000  0.50000000  0.25000000       0.031
   0.00000000 -0.25000000  0.25000000       0.031
   0.25000000 -0.25000000  0.25000000       0.031
   0.50000000 -0.25000000  0.25000000       0.031
  -0.25000000 -0.25000000  0.25000000       0.031
   0.00000000  0.00000000  0.50000000       0.016
   0.25000000  0.00000000  0.50000000       0.031
   0.50000000  0.00000000  0.50000000       0.016
   0.00000000  0.25000000  0.50000000       0.031
   0.25000000  0.25000000  0.50000000       0.031
   0.50000000  0.25000000  0.50000000       0.031
  -0.25000000  0.25000000  0.50000000       0.031
   0.00000000  0.50000000  0.50000000       0.016
   0.25000000  0.50000000  0.50000000       0.031
   0.50000000  0.50000000  0.50000000       0.016
 
 position of ions in fractional coordinates (direct lattice) 
   0.87511006  0.87496129  0.87482149
   0.12582015  0.12514970  0.12412793
 
 position of ions in cartesian coordinates  (Angst):
   6.69732873  3.91744348  2.75177692
   0.95854433  0.55918948  0.39044807
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:     977
 k-point     2 :   0.2500 0.0000 0.0000  plane waves:    1009
 k-point     3 :   0.5000 0.0000 0.0000  plane waves:    1028
 k-point     4 :   0.0000 0.2500 0.0000  plane waves:    1011
 k-point     5 :   0.2500 0.2500 0.0000  plane waves:    1015
 k-point     6 :   0.5000 0.2500 0.0000  plane waves:    1027
 k-point     7 :  -0.2500 0.2500 0.0000  plane waves:    1023
 k-point     8 :   0.0000 0.5000 0.0000  plane waves:    1022
 k-point     9 :   0.2500 0.5000 0.0000  plane waves:    1028
 k-point    10 :   0.5000 0.5000 0.0000  plane waves:    1026
 k-point    11 :   0.0000 0.0000 0.2500  plane waves:    1008
 k-point    12 :   0.2500 0.0000 0.2500  plane waves:    1008
 k-point    13 :   0.5000 0.0000 0.2500  plane waves:    1027
 k-point    14 :  -0.2500 0.0000 0.2500  plane waves:    1026
 k-point    15 :   0.0000 0.2500 0.2500  plane waves:    1014
 k-point    16 :   0.2500 0.2500 0.2500  plane waves:    1010
 k-point    17 :   0.5000 0.2500 0.2500  plane waves:    1021
 k-point    18 :  -0.2500 0.2500 0.2500  plane waves:    1023
 k-point    19 :   0.0000 0.5000 0.2500  plane waves:    1026
 k-point    20 :   0.2500 0.5000 0.2500  plane waves:    1025
 k-point    21 :   0.5000 0.5000 0.2500  plane waves:    1026
 k-point    22 :  -0.2500 0.5000 0.2500  plane waves:    1038
 k-point    23 :   0.0000-0.2500 0.2500  plane waves:    1020
 k-point    24 :   0.2500-0.2500 0.2500  plane waves:    1023
 k-point    25 :   0.5000-0.2500 0.2500  plane waves:    1038
 k-point    26 :  -0.2500-0.2500 0.2500  plane waves:    1028
 k-point    27 :   0.0000 0.0000 0.5000  plane waves:    1028
 k-point    28 :   0.2500 0.0000 0.5000  plane waves:    1025
 k-point    29 :   0.5000 0.0000 0.5000  plane waves:    1020
 k-point    30 :   0.0000 0.2500 0.5000  plane waves:    1024
 k-point    31 :   0.2500 0.2500 0.5000  plane waves:    1023
 k-point    32 :   0.5000 0.2500 0.5000  plane waves:    1022
 k-point    33 :  -0.2500 0.2500 0.5000  plane waves:    1037
 k-point    34 :   0.0000 0.5000 0.5000  plane waves:    1022
 k-point    35 :   0.2500 0.5000 0.5000  plane waves:    1026
 k-point    36 :   0.5000 0.5000 0.5000  plane waves:    1020

 maximum and minimum number of plane-waves per node :      1038      977

 maximum number of plane-waves:      1038
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


 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    52998. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       2424. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       4856. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         17704 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.517
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0015: real time      0.0015


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




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


    POTLOK:  cpu time      0.0412: real time      0.0414
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time      0.5669: real time      0.5669
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6136: real time      0.6138

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.5115126E+01  (-0.3091609E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02812363
  -Hartree energ DENC   =       -11.10605605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.62975075
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00103276
  eigenvalues    EBANDS =        18.22058981
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         5.11512593 eV

  energy without entropy =        5.11615869  energy(sigma->0) =        5.11564231


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




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


     EDDAV:  cpu time      0.4514: real time      0.4516
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4517: real time      0.4518

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1578606E+02  (-0.1542119E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02812363
  -Hartree energ DENC   =       -11.10605605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.62975075
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.43349466
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.67093646 eV

  energy without entropy =      -10.67093646  energy(sigma->0) =      -10.67093646


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




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


     EDDAV:  cpu time      0.3700: real time      0.3700
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3703: real time      0.3703

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1862323E+00  (-0.1862323E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02812363
  -Hartree energ DENC   =       -11.10605605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.62975075
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.24726239
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85716873 eV

  energy without entropy =      -10.85716873  energy(sigma->0) =      -10.85716873


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




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


     EDDAV:  cpu time      0.4450: real time      0.4451
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4452: real time      0.4452

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.9221550E-03  (-0.9221546E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02812363
  -Hartree energ DENC   =       -11.10605605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.62975075
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.24634023
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85809089 eV

  energy without entropy =      -10.85809089  energy(sigma->0) =      -10.85809089


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




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


     EDDAV:  cpu time      0.3717: real time      0.3717
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0439: real time      0.0439
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4201: real time      0.4202

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.1528410E-05  (-0.1528787E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4663153 magnetization 

 Broyden mixing:
  rms(total) = 0.49305E+00    rms(broyden)= 0.49305E+00
  rms(prec ) = 0.98771E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02812363
  -Hartree energ DENC   =       -11.10605605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.62975075
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.24633870
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85809242 eV

  energy without entropy =      -10.85809242  energy(sigma->0) =      -10.85809242


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




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


    POTLOK:  cpu time      0.0070: real time      0.0070
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3491: real time      0.3491
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0376: real time      0.0376
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4028: real time      0.4029

 eigenvalue-minimisations  :   664
 total energy-change (2. order) : 0.1378267E+00  (-0.8854340E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4599230 magnetization 

 Broyden mixing:
  rms(total) = 0.30273E+00    rms(broyden)= 0.30273E+00
  rms(prec ) = 0.58932E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5792
  2.5792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02812363
  -Hartree energ DENC   =       -12.69589626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.38314241
  PAW double counting   =       378.70700365     -343.63280183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.83975906
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.72026576 eV

  energy without entropy =      -10.72026576  energy(sigma->0) =      -10.72026576


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




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


    POTLOK:  cpu time      0.0062: real time      0.0062
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      0.3579: real time      0.3579
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4091: real time      0.4092

 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.6262006E-01  (-0.1719493E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4520220 magnetization 

 Broyden mixing:
  rms(total) = 0.19982E-01    rms(broyden)= 0.19982E-01
  rms(prec ) = 0.44144E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0972
  1.8358  2.3585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02812363
  -Hartree energ DENC   =       -15.33738045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96499701
  PAW double counting   =       868.46716611     -833.53902070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.27177433
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65764569 eV

  energy without entropy =      -10.65764569  energy(sigma->0) =      -10.65764569


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




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


    POTLOK:  cpu time      0.0054: real time      0.0055
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      0.3331: real time      0.3331
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0355: real time      0.0355
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.3830: real time      0.3831

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1557120E-02  (-0.4559304E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4530654 magnetization 

 Broyden mixing:
  rms(total) = 0.71802E-02    rms(broyden)= 0.71801E-02
  rms(prec ) = 0.13736E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2188
  2.7892  1.9335  1.9335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02812363
  -Hartree energ DENC   =       -15.26797664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96479971
  PAW double counting   =       879.01152339     -844.05434950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.17158761
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65920281 eV

  energy without entropy =      -10.65920281  energy(sigma->0) =      -10.65920281


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




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


    POTLOK:  cpu time      0.0053: real time      0.0054
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      0.3910: real time      0.3910
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4411: real time      0.4412

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.2641217E-03  (-0.2546599E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4531854 magnetization 

 Broyden mixing:
  rms(total) = 0.57905E-02    rms(broyden)= 0.57905E-02
  rms(prec ) = 0.68202E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1404
  0.9220  2.9108  2.3643  2.3643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02812363
  -Hartree energ DENC   =       -15.31546597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.95598265
  PAW double counting   =       880.99321166     -846.03350730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.20746529
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65946694 eV

  energy without entropy =      -10.65946694  energy(sigma->0) =      -10.65946694


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




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


    POTLOK:  cpu time      0.0054: real time      0.0054
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      0.3270: real time      0.3270
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0358: real time      0.0358
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.3771: real time      0.3772

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.3560746E-04  (-0.4677488E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4531659 magnetization 

 Broyden mixing:
  rms(total) = 0.10024E-02    rms(broyden)= 0.10024E-02
  rms(prec ) = 0.10863E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9155
  2.9504  2.4213  2.1225  1.0416  1.0416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02812363
  -Hartree energ DENC   =       -15.32646898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.95531142
  PAW double counting   =       869.04106580     -834.08139321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.21779323
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65950254 eV

  energy without entropy =      -10.65950254  energy(sigma->0) =      -10.65950254


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




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


    POTLOK:  cpu time      0.0053: real time      0.0054
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3906: real time      0.3906
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4005: real time      0.4006

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.5415522E-06  (-0.6926592E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4531659 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02812363
  -Hartree energ DENC   =       -15.32431091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.95550848
  PAW double counting   =       870.39359054     -835.43349051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.21540534
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65950200 eV

  energy without entropy =      -10.65950200  energy(sigma->0) =      -10.65950200


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.2555       2 -83.2555
 
 
 
 E-fermi :   6.0802     XC(G=0):  -9.3566     alpha+bet :-11.9000

 val. band max:        5.8506163287   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4337311806   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.5831148520
 Fermi energy:         6.0802210623

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1177      2.00000
      2       5.7619      2.00000
      3       5.7947      2.00000
      4       5.8506      2.00000
      5       8.3197      0.00000
      6       8.3287      0.00000
      7       8.3919      0.00000
      8       9.1035      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3254      2.00000
      2       1.8672      2.00000
      3       5.0165      2.00000
      4       5.0983      2.00000
      5       7.8249      0.00000
      6       9.2845      0.00000
      7       9.3017      0.00000
      8      12.6523      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8127      2.00000
      2      -1.1474      2.00000
      3       4.5678      2.00000
      4       4.6758      2.00000
      5       7.3363      0.00000
      6       9.1191      0.00000
      7       9.1585      0.00000
      8      13.5298      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3201      2.00000
      2       1.8871      2.00000
      3       5.0023      2.00000
      4       5.0801      2.00000
      5       7.7907      0.00000
      6       9.2511      0.00000
      7       9.3263      0.00000
      8      12.6711      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0434      2.00000
      2       2.2777      2.00000
      3       3.9089      2.00000
      4       3.9448      2.00000
      5       6.9348      0.00000
      6       8.9174      0.00000
      7      11.4422      0.00000
      8      11.6108      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4258      2.00000
      2      -0.5656      2.00000
      3       2.2759      2.00000
      4       3.6293      2.00000
      5       7.3383      0.00000
      6      10.2369      0.00000
      7      11.4936      0.00000
      8      11.7482      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0854      2.00000
      2       0.3236      2.00000
      3       2.0589      2.00000
      4       4.4984      2.00000
      5       8.2565      0.00000
      6      10.5430      0.00000
      7      10.9331      0.00000
      8      11.9014      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7913      2.00000
      2      -1.1467      2.00000
      3       4.5551      2.00000
      4       4.6493      2.00000
      5       7.2965      0.00000
      6       9.0630      0.00000
      7       9.1883      0.00000
      8      13.5047      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4106      2.00000
      2      -0.5746      2.00000
      3       2.2749      2.00000
      4       3.6233      2.00000
      5       7.3320      0.00000
      6      10.2194      0.00000
      7      11.4296      0.00000
      8      11.7415      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.0034      2.00000
      2      -1.9994      2.00000
      3       2.9595      2.00000
      4       2.9829      2.00000
      5       6.5051      0.00000
      6       6.5330      0.00000
      7      15.8230      0.00000
      8      15.8345      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.3250      2.00000
      2       1.8844      2.00000
      3       5.0139      2.00000
      4       5.0806      2.00000
      5       7.8101      0.00000
      6       9.2771      0.00000
      7       9.2963      0.00000
      8      12.6589      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0292      2.00000
      2       2.3309      2.00000
      3       3.8621      2.00000
      4       3.9003      2.00000
      5       6.8718      0.00000
      6       8.9288      0.00000
      7      11.5079      0.00000
      8      11.5698      0.00000

 k-point    13 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.4043      2.00000
      2      -0.5670      2.00000
      3       2.3162      2.00000
      4       3.5752      2.00000
      5       7.2825      0.00000
      6      10.1217      0.00000
      7      11.5458      0.00000
      8      11.6911      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.1048      2.00000
      2       0.3639      2.00000
      3       2.0984      2.00000
      4       4.4375      2.00000
      5       8.1879      0.00000
      6      10.5822      0.00000
      7      10.9818      0.00000
      8      11.9551      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0508      2.00000
      2       2.2485      2.00000
      3       3.9420      2.00000
      4       3.9599      2.00000
      5       6.9674      0.00000
      6       8.9132      0.00000
      7      11.4655      0.00000
      8      11.5746      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3177      2.00000
      2       1.8982      2.00000
      3       4.9910      2.00000
      4       5.0746      2.00000
      5       7.7755      0.00000
      6       9.2540      0.00000
      7       9.3155      0.00000
      8      12.6778      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0759      2.00000
      2       0.3098      2.00000
      3       2.0383      2.00000
      4       4.5235      2.00000
      5       8.2856      0.00000
      6      10.5478      0.00000
      7      10.8826      0.00000
      8      11.8853      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4372      2.00000
      2      -0.5660      2.00000
      3       2.2625      2.00000
      4       3.6506      2.00000
      5       7.3598      0.00000
      6      10.3077      0.00000
      7      11.5058      0.00000
      8      11.7460      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4213      2.00000
      2      -0.5797      2.00000
      3       2.2711      2.00000
      4       3.6413      2.00000
      5       7.3488      0.00000
      6      10.2895      0.00000
      7      11.4382      0.00000
      8      11.7456      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -4.0810      2.00000
      2       0.3478      2.00000
      3       2.1066      2.00000
      4       4.4177      2.00000
      5       8.1587      0.00000
      6      10.5412      0.00000
      7      10.9556      0.00000
      8      11.8899      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4052      2.00000
      2      -0.5732      2.00000
      3       2.2847      2.00000
      4       3.6000      2.00000
      5       7.3065      0.00000
      6      10.2570      0.00000
      7      11.4205      0.00000
      8      11.7425      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8508      2.00000
      2      -1.8407      2.00000
      3       1.9614      2.00000
      4       1.9696      2.00000
      5      10.1228      0.00000
      6      10.1484      0.00000
      7      10.8504      0.00000
      8      10.8705      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0802      2.00000
      2       0.3203      2.00000
      3       2.0368      2.00000
      4       4.5173      2.00000
      5       8.2809      0.00000
      6      10.5580      0.00000
      7      10.8820      0.00000
      8      11.8951      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.3940      2.00000
      2      -0.5532      2.00000
      3       2.3044      2.00000
      4       3.5411      2.00000
      5       7.2494      0.00000
      6      10.1995      0.00000
      7      11.5406      0.00000
      8      11.6663      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8401      2.00000
      2      -1.8032      2.00000
      3       1.9670      2.00000
      4       1.9745      2.00000
      5       9.9750      0.00000
      6      10.0185      0.00000
      7      10.6717      0.00000
      8      10.7294      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4280      2.00000
      2      -0.5486      2.00000
      3       2.2756      2.00000
      4       3.6077      2.00000
      5       7.3148      0.00000
      6      10.2763      0.00000
      7      11.4935      0.00000
      8      11.7417      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8145      2.00000
      2      -1.1304      2.00000
      3       4.5659      2.00000
      4       4.6589      2.00000
      5       7.3212      0.00000
      6       9.0992      0.00000
      7       9.1575      0.00000
      8      13.5166      0.00000

 k-point    28 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.4052      2.00000
      2      -0.5538      2.00000
      3       2.3036      2.00000
      4       3.5748      2.00000
      5       7.2817      0.00000
      6      10.1155      0.00000
      7      11.5232      0.00000
      8      11.6799      0.00000

 k-point    29 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.9729      2.00000
      2      -1.9387      2.00000
      3       2.8907      2.00000
      4       2.9336      2.00000
      5       6.4337      0.00000
      6       6.4801      0.00000
      7      15.8275      0.00000
      8      15.8515      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4373      2.00000
      2      -0.5576      2.00000
      3       2.2598      2.00000
      4       3.6466      2.00000
      5       7.3541      0.00000
      6      10.3000      0.00000
      7      11.4934      0.00000
      8      11.7279      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0808      2.00000
      2       0.3343      2.00000
      3       2.0605      2.00000
      4       4.4774      2.00000
      5       8.2335      0.00000
      6      10.5416      0.00000
      7      10.9194      0.00000
      8      11.8853      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3872      2.00000
      2      -0.5556      2.00000
      3       2.3022      2.00000
      4       3.5388      2.00000
      5       7.2465      0.00000
      6      10.1908      0.00000
      7      11.5087      0.00000
      8      11.6635      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.8495      2.00000
      2      -1.8111      2.00000
      3       1.9674      2.00000
      4       1.9715      2.00000
      5      10.0212      0.00000
      6      10.0605      0.00000
      7      10.7334      0.00000
      8      10.7842      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.0313      2.00000
      2      -2.0195      2.00000
      3       3.0016      2.00000
      4       3.0024      2.00000
      5       6.5503      0.00000
      6       6.5528      0.00000
      7      15.8479      0.00000
      8      15.8481      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.4153      2.00000
      2      -0.5780      2.00000
      3       2.2596      2.00000
      4       3.6426      2.00000
      5       7.3507      0.00000
      6      10.2815      0.00000
      7      11.4285      0.00000
      8      11.7173      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7818      2.00000
      2      -1.1444      2.00000
      3       4.5417      2.00000
      4       4.6435      2.00000
      5       7.2788      0.00000
      6       9.0621      0.00000
      7       9.1729      0.00000
      8      13.4915      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
 18.415  25.692   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 25.692  35.850   0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   4.179  -0.000  -0.000   7.787  -0.000  -0.000
 -0.000  -0.000  -0.000   4.179   0.000  -0.000   7.787   0.000
 -0.000  -0.000  -0.000   0.000   4.179  -0.000   0.000   7.787
  0.000   0.000   7.787  -0.000  -0.000  14.521  -0.000  -0.000
 -0.000  -0.000  -0.000   7.787   0.000  -0.000  14.521   0.000
 -0.000  -0.001  -0.000   0.000   7.787  -0.000   0.000  14.521
 total augmentation occupancy for first ion, spin component:            1
  5.692  -2.147  -0.003   0.012   0.013   0.001  -0.004  -0.005
 -2.147   0.904   0.002  -0.006  -0.007  -0.001   0.002   0.002
 -0.003   0.002   3.003   0.006   0.008  -0.674  -0.003  -0.002
  0.012  -0.006   0.006   2.981  -0.003  -0.003  -0.667   0.002
  0.013  -0.007   0.008  -0.003   2.990  -0.002   0.002  -0.669
  0.001  -0.001  -0.674  -0.003  -0.002   0.160   0.001   0.001
 -0.004   0.002  -0.003  -0.667   0.002   0.001   0.158  -0.001
 -0.005   0.002  -0.002   0.002  -0.669   0.001  -0.001   0.159


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


    CHARGE:  cpu time      0.0418: real time      0.0418
    FORLOC:  cpu time      0.0034: real time      0.0034
    FORNL :  cpu time      0.1022: real time      0.1023
    STRESS:  cpu time      0.3116: real time      0.3116
    FORCOR:  cpu time      0.0053: real time      0.0053
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0048: real time      0.0048
    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     3.34042     3.34042     3.34042
  Ewald     -76.14607   -75.49519   -76.38700     0.39455     0.35975    -0.22107
  Hartree     5.07873     5.20348     5.04343     0.09607     0.06171    -0.02248
  E(xc)     -25.38211   -25.38332   -25.37740    -0.00188     0.00026    -0.00120
  Local     -29.30101   -30.10887   -29.05630    -0.51224    -0.44246     0.25626
  n-local    77.39633    77.48902    77.32893     0.06018     0.04591    -0.02386
  augment   -11.51510   -11.51676   -11.50740    -0.00489     0.00132    -0.00388
  Kinetic    57.09788    56.94166    57.02474    -0.01569    -0.13011     0.14098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.56907     0.47047     0.40941     0.01609    -0.10364     0.12475
  in kB      22.61835    18.69937    16.27248     0.63960    -4.11933     4.95848
  external pressure =       19.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.03 kB
  total pressure  =     20.22 kB
  Total+kin.    24.051      20.348      16.273      -0.897      -4.080       4.921

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.31
      direct lattice vectors                 reciprocal lattice vectors
     3.837778508  0.000000000  0.000000000     0.260567408 -0.150072258 -0.102514103
     1.923179264  3.339177039  0.000000000     0.000000000  0.299474987 -0.108371810
     1.893120767  1.138281168  3.145529626     0.000000000  0.000000000  0.317911487

  length of vectors
     3.837778508  3.853403921  3.843689228     0.317688839  0.318480324  0.317911487


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.358E+00 -.779E-01 0.237E+00   -.263E+00 0.588E-01 -.193E+00   -.107E+00 0.245E-01 -.911E-01   0.116E-03 -.511E-04 0.293E-04
   -.358E+00 0.779E-01 -.237E+00   0.263E+00 -.588E-01 0.193E+00   0.107E+00 -.245E-01 0.911E-01   -.114E-03 0.449E-04 -.353E-04
 -----------------------------------------------------------------------------------------------
   -.707E-05 0.236E-04 0.227E-04   -.111E-15 -.833E-16 -.250E-15   0.164E-05 -.167E-04 -.107E-04   0.218E-05 -.616E-05 -.595E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.69733      3.91744      2.75178        -0.012130      0.005330     -0.047001
      0.95854      0.55919      0.39045         0.012127     -0.005329      0.047007
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000001      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.65950200 eV

  energy  without entropy=      -10.65950200  energy(sigma->0) =      -10.65950200
 


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


    POTLOK:  cpu time      0.0115: real time      0.0115


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


           RANDOM_SEED =         344587640                0                0
           RANDOM_SEED =         344587640               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.659502  see above
  kinetic energy EKIN   =         0.038791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.620711 eV

  maximum distance moved by ions :      0.61E-03

      MLFF:  cpu time      0.0013: real time      0.0016
    WAVPRE:  cpu time      0.0271: real time      0.0271
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0392: real time      0.0392
     LOOP+:  cpu time      5.2791: real time      5.2810


--------------------------------------- Ionic step        2  -------------------------------------------




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


    POTLOK:  cpu time      0.0054: real time      0.0054
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      0.3482: real time      0.3482
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0375: real time      0.0375
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4004: real time      0.4004

 eigenvalue-minimisations  :   656
 total energy-change (2. order) : 0.4815986E-04  (-0.1920710E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4531865 magnetization 

 Broyden mixing:
  rms(total) = 0.16431E-02    rms(broyden)= 0.16431E-02
  rms(prec ) = 0.24291E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02819863
  -Hartree energ DENC   =       -15.32568399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.95553082
  PAW double counting   =       870.29868197     -835.33859412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.21693554
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65945438 eV

  energy without entropy =      -10.65945438  energy(sigma->0) =      -10.65945438


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




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


    POTLOK:  cpu time      0.0056: real time      0.0056
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.4021: real time      0.4022
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0361: real time      0.0361
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4528: real time      0.4529

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.5980475E-05  (-0.6010262E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4531769 magnetization 

 Broyden mixing:
  rms(total) = 0.68426E-03    rms(broyden)= 0.68424E-03
  rms(prec ) = 0.15509E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1184
  1.1184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02819863
  -Hartree energ DENC   =       -15.32543427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.95556125
  PAW double counting   =       870.14324568     -835.18311014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.21666258
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65946036 eV

  energy without entropy =      -10.65946036  energy(sigma->0) =      -10.65946036


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0055: real time      0.0055
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      0.3079: real time      0.3080
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3180: real time      0.3181

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.1129039E-06  (-0.5428311E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4531769 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02819863
  -Hartree energ DENC   =       -15.32541409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.95555855
  PAW double counting   =       870.27257049     -835.31243276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.21663763
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65946025 eV

  energy without entropy =      -10.65946025  energy(sigma->0) =      -10.65946025


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.2549       2 -83.2549
 
 
 
 E-fermi :   6.0811     XC(G=0):  -9.3563     alpha+bet :-11.9000

 val. band max:        5.8536458893   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4301556296   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.5765097403
 Fermi energy:         6.0810627390

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1175      2.00000
      2       5.7599      2.00000
      3       5.7942      2.00000
      4       5.8536      2.00000
      5       8.3164      0.00000
      6       8.3334      0.00000
      7       8.3906      0.00000
      8       9.1038      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3250      2.00000
      2       1.8644      2.00000
      3       5.0177      2.00000
      4       5.1004      2.00000
      5       7.8266      0.00000
      6       9.2825      0.00000
      7       9.3062      0.00000
      8      12.6514      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8105      2.00000
      2      -1.1515      2.00000
      3       4.5686      2.00000
      4       4.6773      2.00000
      5       7.3377      0.00000
      6       9.1180      0.00000
      7       9.1629      0.00000
      8      13.5320      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3210      2.00000
      2       1.8979      2.00000
      3       4.9994      2.00000
      4       5.0730      2.00000
      5       7.7855      0.00000
      6       9.2448      0.00000
      7       9.3245      0.00000
      8      12.6757      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0432      2.00000
      2       2.2778      2.00000
      3       3.9118      2.00000
      4       3.9423      2.00000
      5       6.9351      0.00000
      6       8.9176      0.00000
      7      11.4421      0.00000
      8      11.6109      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4241      2.00000
      2      -0.5712      2.00000
      3       2.2862      2.00000
      4       3.6241      2.00000
      5       7.3322      0.00000
      6      10.2438      0.00000
      7      11.4937      0.00000
      8      11.7576      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0869      2.00000
      2       0.3311      2.00000
      3       2.0586      2.00000
      4       4.4921      2.00000
      5       8.2506      0.00000
      6      10.5488      0.00000
      7      10.9312      0.00000
      8      11.9047      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7984      2.00000
      2      -1.1312      2.00000
      3       4.5538      2.00000
      4       4.6438      2.00000
      5       7.2924      0.00000
      6       9.0550      0.00000
      7       9.1850      0.00000
      8      13.5000      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4150      2.00000
      2      -0.5622      2.00000
      3       2.2712      2.00000
      4       3.6194      2.00000
      5       7.3270      0.00000
      6      10.2242      0.00000
      7      11.4285      0.00000
      8      11.7360      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.0065      2.00000
      2      -1.9960      2.00000
      3       2.9635      2.00000
      4       2.9792      2.00000
      5       6.5108      0.00000
      6       6.5278      0.00000
      7      15.8247      0.00000
      8      15.8330      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.3247      2.00000
      2       1.8822      2.00000
      3       5.0231      2.00000
      4       5.0740      2.00000
      5       7.8115      0.00000
      6       9.2680      0.00000
      7       9.3072      0.00000
      8      12.6574      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0290      2.00000
      2       2.3310      2.00000
      3       3.8589      2.00000
      4       3.9038      2.00000
      5       6.8720      0.00000
      6       8.9291      0.00000
      7      11.5082      0.00000
      8      11.5698      0.00000

 k-point    13 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.4029      2.00000
      2      -0.5697      2.00000
      3       2.3145      2.00000
      4       3.5787      2.00000
      5       7.2867      0.00000
      6      10.1181      0.00000
      7      11.5437      0.00000
      8      11.6930      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.1035      2.00000
      2       0.3590      2.00000
      3       2.0988      2.00000
      4       4.4422      2.00000
      5       8.1922      0.00000
      6      10.5781      0.00000
      7      10.9840      0.00000
      8      11.9534      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0506      2.00000
      2       2.2488      2.00000
      3       3.9400      2.00000
      4       3.9620      2.00000
      5       6.9676      0.00000
      6       8.9135      0.00000
      7      11.4655      0.00000
      8      11.5748      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3170      2.00000
      2       1.8932      2.00000
      3       4.9846      2.00000
      4       5.0863      2.00000
      5       7.7786      0.00000
      6       9.2665      0.00000
      7       9.3072      0.00000
      8      12.6765      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0739      2.00000
      2       0.3020      2.00000
      3       2.0392      2.00000
      4       4.5306      2.00000
      5       8.2924      0.00000
      6      10.5411      0.00000
      7      10.8855      0.00000
      8      11.8824      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4360      2.00000
      2      -0.5677      2.00000
      3       2.2582      2.00000
      4       3.6557      2.00000
      5       7.3664      0.00000
      6      10.3015      0.00000
      7      11.5098      0.00000
      8      11.7398      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4256      2.00000
      2      -0.5675      2.00000
      3       2.2680      2.00000
      4       3.6370      2.00000
      5       7.3434      0.00000
      6      10.2948      0.00000
      7      11.4369      0.00000
      8      11.7406      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -4.0820      2.00000
      2       0.3531      2.00000
      3       2.1064      2.00000
      4       4.4134      2.00000
      5       8.1546      0.00000
      6      10.5456      0.00000
      7      10.9543      0.00000
      8      11.8920      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4028      2.00000
      2      -0.5783      2.00000
      3       2.2832      2.00000
      4       3.6048      2.00000
      5       7.3125      0.00000
      6      10.2519      0.00000
      7      11.4173      0.00000
      8      11.7466      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8581      2.00000
      2      -1.8329      2.00000
      3       1.9601      2.00000
      4       1.9712      2.00000
      5      10.1252      0.00000
      6      10.1467      0.00000
      7      10.8509      0.00000
      8      10.8702      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0819      2.00000
      2       0.3284      2.00000
      3       2.0364      2.00000
      4       4.5105      2.00000
      5       8.2745      0.00000
      6      10.5645      0.00000
      7      10.8798      0.00000
      8      11.8987      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.3985      2.00000
      2      -0.5400      2.00000
      3       2.2984      2.00000
      4       3.5388      2.00000
      5       7.2462      0.00000
      6      10.2025      0.00000
      7      11.5394      0.00000
      8      11.6594      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8373      2.00000
      2      -1.8057      2.00000
      3       1.9684      2.00000
      4       1.9734      2.00000
      5       9.9733      0.00000
      6      10.0207      0.00000
      7      10.6718      0.00000
      8      10.7298      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4271      2.00000
      2      -0.5497      2.00000
      3       2.2712      2.00000
      4       3.6125      2.00000
      5       7.3209      0.00000
      6      10.2706      0.00000
      7      11.4984      0.00000
      8      11.7344      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8128      2.00000
      2      -1.1336      2.00000
      3       4.5742      2.00000
      4       4.6525      2.00000
      5       7.3224      0.00000
      6       9.0889      0.00000
      7       9.1705      0.00000
      8      13.5186      0.00000

 k-point    28 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.4042      2.00000
      2      -0.5556      2.00000
      3       2.3013      2.00000
      4       3.5783      2.00000
      5       7.2859      0.00000
      6      10.1119      0.00000
      7      11.5276      0.00000
      8      11.6746      0.00000

 k-point    29 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.9678      2.00000
      2      -1.9435      2.00000
      3       2.8881      2.00000
      4       2.9364      2.00000
      5       6.4302      0.00000
      6       6.4842      0.00000
      7      15.8264      0.00000
      8      15.8528      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4360      2.00000
      2      -0.5625      2.00000
      3       2.2700      2.00000
      4       3.6411      2.00000
      5       7.3477      0.00000
      6      10.3076      0.00000
      7      11.4924      0.00000
      8      11.7378      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0790      2.00000
      2       0.3271      2.00000
      3       2.0613      2.00000
      4       4.4840      2.00000
      5       8.2398      0.00000
      6      10.5358      0.00000
      7      10.9217      0.00000
      8      11.8829      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3845      2.00000
      2      -0.5638      2.00000
      3       2.3128      2.00000
      4       3.5349      2.00000
      5       7.2421      0.00000
      6      10.1961      0.00000
      7      11.5093      0.00000
      8      11.6733      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.8486      2.00000
      2      -1.8117      2.00000
      3       1.9634      2.00000
      4       1.9758      2.00000
      5      10.0160      0.00000
      6      10.0663      0.00000
      7      10.7334      0.00000
      8      10.7844      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.0390      2.00000
      2      -2.0114      2.00000
      3       2.9975      2.00000
      4       3.0067      2.00000
      5       6.5447      0.00000
      6       6.5590      0.00000
      7      15.8464      0.00000
      8      15.8496      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.4130      2.00000
      2      -0.5828      2.00000
      3       2.2575      2.00000
      4       3.6477      2.00000
      5       7.3571      0.00000
      6      10.2758      0.00000
      7      11.4270      0.00000
      8      11.7193      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7780      2.00000
      2      -1.1519      2.00000
      3       4.5346      2.00000
      4       4.6544      2.00000
      5       7.2812      0.00000
      6       9.0768      0.00000
      7       9.1640      0.00000
      8      13.4949      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
 18.415  25.692   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 25.692  35.850   0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000   0.000   4.179  -0.000  -0.000   7.787  -0.000  -0.000
 -0.000  -0.000  -0.000   4.179   0.000  -0.000   7.787   0.000
 -0.000  -0.000  -0.000   0.000   4.179  -0.000   0.000   7.787
  0.000   0.000   7.787  -0.000  -0.000  14.521  -0.000  -0.000
 -0.000  -0.000  -0.000   7.787   0.000  -0.000  14.521   0.000
 -0.000  -0.001  -0.000   0.000   7.787  -0.000   0.000  14.521
 total augmentation occupancy for first ion, spin component:            1
  5.690  -2.146   0.004   0.011   0.014  -0.001  -0.004  -0.005
 -2.146   0.903  -0.002  -0.005  -0.007   0.001   0.002   0.002
  0.004  -0.002   2.996   0.011   0.009  -0.671  -0.004  -0.003
  0.011  -0.005   0.011   2.983  -0.003  -0.004  -0.668   0.002
  0.014  -0.007   0.009  -0.003   2.995  -0.003   0.002  -0.671
 -0.001   0.001  -0.671  -0.004  -0.003   0.160   0.001   0.001
 -0.004   0.002  -0.004  -0.668   0.002   0.001   0.159  -0.001
 -0.005   0.002  -0.003   0.002  -0.671   0.001  -0.001   0.159


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


    CHARGE:  cpu time      0.0390: real time      0.0390
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.1006: real time      0.1006
    STRESS:  cpu time      0.3126: real time      0.3127
    FORCOR:  cpu time      0.0051: real time      0.0051
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0045: real time      0.0045
    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     3.34042     3.34042     3.34042
  Ewald     -75.95657   -75.75557   -76.31619     0.42384     0.51984    -0.19915
  Hartree     5.10011     5.17406     5.05125     0.09937     0.07982    -0.01998
  E(xc)     -25.38413   -25.38125   -25.37832    -0.00216    -0.00118    -0.00141
  Local     -29.50128   -29.83304   -29.13059    -0.54339    -0.61187     0.23293
  n-local    77.43560    77.43263    77.34279     0.06662     0.07986    -0.01909
  augment   -11.51653   -11.51415   -11.50774    -0.00516    -0.00011    -0.00408
  Kinetic    57.07242    56.97601    57.01506    -0.01956    -0.15142     0.13800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.59004     0.43911     0.41669     0.01955    -0.08506     0.12723
  in kB      23.45192    17.45286    16.56205     0.77704    -3.38076     5.05676
  external pressure =       19.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.03 kB
  total pressure  =     20.18 kB
  Total+kin.    23.506      20.332      16.714       1.171      -4.042       4.966

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.31
      direct lattice vectors                 reciprocal lattice vectors
     3.837778508  0.000000000  0.000000000     0.260567408 -0.150072258 -0.102514103
     1.923179264  3.339177039  0.000000000     0.000000000  0.299474987 -0.108371810
     1.893120767  1.138281168  3.145529626     0.000000000  0.000000000  0.317911487

  length of vectors
     3.837778508  3.853403921  3.843689228     0.317688839  0.318480324  0.317911487


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.373E+00 0.105E-01 0.219E+00   -.276E+00 -.266E-01 -.175E+00   -.116E+00 -.267E-01 -.807E-01   -.171E-03 -.831E-03 0.136E-03
   -.373E+00 -.105E-01 -.219E+00   0.276E+00 0.266E-01 0.175E+00   0.116E+00 0.267E-01 0.807E-01   0.171E-03 0.832E-03 -.135E-03
 -----------------------------------------------------------------------------------------------
   0.815E-06 -.290E-05 -.239E-05   -.111E-15 -.382E-16 -.278E-15   -.361E-05 0.257E-05 0.748E-05   -.188E-06 0.552E-06 0.569E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.69757      3.91921      2.75137        -0.019118     -0.043679     -0.036050
      0.95830      0.55743      0.39085         0.019115      0.043679      0.036055
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000000      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.65946025 eV

  energy  without entropy=      -10.65946025  energy(sigma->0) =      -10.65946025
 d Force =-0.4152453E-04[-0.134E-03, 0.510E-04]  d Energy =-0.4175074E-04 0.226E-06
 d Force = 0.7534087E-04[-0.856E-04, 0.236E-03]  d Ewald  = 0.7499859E-04 0.342E-06
 


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


    POTLOK:  cpu time      0.0112: real time      0.0112


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


           RANDOM_SEED =         344587640               12                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.659460  see above
  kinetic energy EKIN   =         0.038736
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.620724 eV

  maximum distance moved by ions :      0.61E-03

      MLFF:  cpu time      0.0012: real time      0.0016
 Prediction of Wavefunctions ALPHA= 0.999 BETA= 0.000
    WAVPRE:  cpu time      0.0434: real time      0.0435
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0389: real time      0.0389
     LOOP+:  cpu time      1.7449: real time      1.7462


--------------------------------------- Ionic step        3  -------------------------------------------




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


    POTLOK:  cpu time      0.0054: real time      0.0054
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      0.3267: real time      0.3267
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0357: real time      0.0357
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      0.3770: real time      0.3770

 eigenvalue-minimisations  :   608
 total energy-change (2. order) : 0.2261526E-03  (-0.3321233E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4531752 magnetization 

 Broyden mixing:
  rms(total) = 0.12157E-03    rms(broyden)= 0.12157E-03
  rms(prec ) = 0.23548E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02795665
  -Hartree energ DENC   =       -15.32513461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.95558019
  PAW double counting   =       870.54689071     -835.58669974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.21631061
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65923421 eV

  energy without entropy =      -10.65923421  energy(sigma->0) =      -10.65923421


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0055: real time      0.0055
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.2990: real time      0.2990
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3093: real time      0.3093

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1075577E-06  (-0.8087008E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4531752 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02795665
  -Hartree energ DENC   =       -15.32523917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.95556823
  PAW double counting   =       870.50252624     -835.54235972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.21642756
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65923432 eV

  energy without entropy =      -10.65923432  energy(sigma->0) =      -10.65923432


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.2550       2 -83.2550
 
 
 
 E-fermi :   6.0817     XC(G=0):  -9.3562     alpha+bet :-11.9000

 val. band max:        5.8635654991   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4263639020   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.5627984028
 Fermi energy:         6.0817376913

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1176      2.00000
      2       5.7549      2.00000
      3       5.7893      2.00000
      4       5.8636      2.00000
      5       8.3108      0.00000
      6       8.3378      0.00000
      7       8.3916      0.00000
      8       9.1038      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3247      2.00000
      2       1.8615      2.00000
      3       5.0159      2.00000
      4       5.1050      2.00000
      5       7.8280      0.00000
      6       9.2741      0.00000
      7       9.3168      0.00000
      8      12.6500      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8087      2.00000
      2      -1.1557      2.00000
      3       4.5672      2.00000
      4       4.6806      2.00000
      5       7.3389      0.00000
      6       9.1112      0.00000
      7       9.1728      0.00000
      8      13.5335      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3220      2.00000
      2       1.9080      2.00000
      3       4.9964      2.00000
      4       5.0661      2.00000
      5       7.7803      0.00000
      6       9.2386      0.00000
      7       9.3225      0.00000
      8      12.6797      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0433      2.00000
      2       2.2775      2.00000
      3       3.9133      2.00000
      4       3.9410      2.00000
      5       6.9351      0.00000
      6       8.9175      0.00000
      7      11.4420      0.00000
      8      11.6109      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4227      2.00000
      2      -0.5767      2.00000
      3       2.2959      2.00000
      4       3.6190      2.00000
      5       7.3262      0.00000
      6      10.2500      0.00000
      7      11.4935      0.00000
      8      11.7668      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0886      2.00000
      2       0.3380      2.00000
      3       2.0582      2.00000
      4       4.4859      2.00000
      5       8.2448      0.00000
      6      10.5542      0.00000
      7      10.9288      0.00000
      8      11.9076      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8053      2.00000
      2      -1.1165      2.00000
      3       4.5523      2.00000
      4       4.6384      2.00000
      5       7.2883      0.00000
      6       9.0471      0.00000
      7       9.1816      0.00000
      8      13.4948      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4194      2.00000
      2      -0.5504      2.00000
      3       2.2675      2.00000
      4       3.6155      2.00000
      5       7.3220      0.00000
      6      10.2286      0.00000
      7      11.4273      0.00000
      8      11.7305      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.0135      2.00000
      2      -1.9891      2.00000
      3       2.9672      2.00000
      4       2.9754      2.00000
      5       6.5161      0.00000
      6       6.5226      0.00000
      7      15.8263      0.00000
      8      15.8315      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.3245      2.00000
      2       1.8798      2.00000
      3       5.0285      2.00000
      4       5.0709      2.00000
      5       7.8125      0.00000
      6       9.2581      0.00000
      7       9.3189      0.00000
      8      12.6555      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0291      2.00000
      2       2.3307      2.00000
      3       3.8557      2.00000
      4       3.9073      2.00000
      5       6.8718      0.00000
      6       8.9291      0.00000
      7      11.5083      0.00000
      8      11.5696      0.00000

 k-point    13 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.4018      2.00000
      2      -0.5724      2.00000
      3       2.3125      2.00000
      4       3.5821      2.00000
      5       7.2905      0.00000
      6      10.1143      0.00000
      7      11.5411      0.00000
      8      11.6952      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.1025      2.00000
      2       0.3540      2.00000
      3       2.0990      2.00000
      4       4.4468      2.00000
      5       8.1961      0.00000
      6      10.5741      0.00000
      7      10.9856      0.00000
      8      11.9513      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0507      2.00000
      2       2.2487      2.00000
      3       3.9364      2.00000
      4       3.9656      2.00000
      5       6.9675      0.00000
      6       8.9136      0.00000
      7      11.4653      0.00000
      8      11.5750      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3166      2.00000
      2       1.8881      2.00000
      3       4.9778      2.00000
      4       5.0979      2.00000
      5       7.7812      0.00000
      6       9.2785      0.00000
      7       9.2991      0.00000
      8      12.6748      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0722      2.00000
      2       0.2944      2.00000
      3       2.0397      2.00000
      4       4.5373      2.00000
      5       8.2986      0.00000
      6      10.5346      0.00000
      7      10.8881      0.00000
      8      11.8792      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4350      2.00000
      2      -0.5696      2.00000
      3       2.2538      2.00000
      4       3.6606      2.00000
      5       7.3723      0.00000
      6      10.2953      0.00000
      7      11.5136      0.00000
      8      11.7338      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4300      2.00000
      2      -0.5559      2.00000
      3       2.2649      2.00000
      4       3.6327      2.00000
      5       7.3379      0.00000
      6      10.2996      0.00000
      7      11.4355      0.00000
      8      11.7356      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -4.0832      2.00000
      2       0.3580      2.00000
      3       2.1061      2.00000
      4       4.4090      2.00000
      5       8.1505      0.00000
      6      10.5498      0.00000
      7      10.9524      0.00000
      8      11.8938      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4008      2.00000
      2      -0.5832      2.00000
      3       2.2813      2.00000
      4       3.6094      2.00000
      5       7.3179      0.00000
      6      10.2466      0.00000
      7      11.4139      0.00000
      8      11.7505      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8658      2.00000
      2      -1.8253      2.00000
      3       1.9562      2.00000
      4       1.9750      2.00000
      5      10.1212      0.00000
      6      10.1506      0.00000
      7      10.8511      0.00000
      8      10.8700      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0837      2.00000
      2       0.3360      2.00000
      3       2.0359      2.00000
      4       4.5037      2.00000
      5       8.2682      0.00000
      6      10.5707      0.00000
      7      10.8772      0.00000
      8      11.9020      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4030      2.00000
      2      -0.5276      2.00000
      3       2.2926      2.00000
      4       3.5364      2.00000
      5       7.2428      0.00000
      6      10.2051      0.00000
      7      11.5382      0.00000
      8      11.6526      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8373      2.00000
      2      -1.8059      2.00000
      3       1.9654      2.00000
      4       1.9765      2.00000
      5       9.9696      0.00000
      6      10.0238      0.00000
      7      10.6719      0.00000
      8      10.7300      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4263      2.00000
      2      -0.5510      2.00000
      3       2.2668      2.00000
      4       3.6170      2.00000
      5       7.3264      0.00000
      6      10.2648      0.00000
      7      11.5030      0.00000
      8      11.7274      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8114      2.00000
      2      -1.1369      2.00000
      3       4.5801      2.00000
      4       4.6482      2.00000
      5       7.3233      0.00000
      6       9.0781      0.00000
      7       9.1839      0.00000
      8      13.5198      0.00000

 k-point    28 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.4034      2.00000
      2      -0.5575      2.00000
      3       2.2988      2.00000
      4       3.5816      2.00000
      5       7.2897      0.00000
      6      10.1080      0.00000
      7      11.5313      0.00000
      8      11.6698      0.00000

 k-point    29 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.9631      2.00000
      2      -1.9484      2.00000
      3       2.8855      2.00000
      4       2.9392      2.00000
      5       6.4264      0.00000
      6       6.4879      0.00000
      7      15.8252      0.00000
      8      15.8541      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4348      2.00000
      2      -0.5674      2.00000
      3       2.2797      2.00000
      4       3.6355      2.00000
      5       7.3412      0.00000
      6      10.3145      0.00000
      7      11.4914      0.00000
      8      11.7473      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0774      2.00000
      2       0.3200      2.00000
      3       2.0617      2.00000
      4       4.4902      2.00000
      5       8.2455      0.00000
      6      10.5300      0.00000
      7      10.9236      0.00000
      8      11.8801      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3821      2.00000
      2      -0.5718      2.00000
      3       2.3229      2.00000
      4       3.5309      2.00000
      5       7.2375      0.00000
      6      10.2008      0.00000
      7      11.5097      0.00000
      8      11.6827      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.8505      2.00000
      2      -1.8099      2.00000
      3       1.9593      2.00000
      4       1.9800      2.00000
      5      10.0099      0.00000
      6      10.0721      0.00000
      7      10.7336      0.00000
      8      10.7844      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.0465      2.00000
      2      -2.0040      2.00000
      3       2.9935      2.00000
      4       3.0106      2.00000
      5       6.5391      0.00000
      6       6.5646      0.00000
      7      15.8447      0.00000
      8      15.8513      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.4110      2.00000
      2      -0.5875      2.00000
      3       2.2552      2.00000
      4       3.6525      2.00000
      5       7.3630      0.00000
      6      10.2701      0.00000
      7      11.4252      0.00000
      8      11.7212      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7746      2.00000
      2      -1.1592      2.00000
      3       4.5273      2.00000
      4       4.6651      2.00000
      5       7.2831      0.00000
      6       9.0909      0.00000
      7       9.1552      0.00000
      8      13.4973      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
 18.415  25.692   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 25.692  35.850   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000   0.000   4.179  -0.000  -0.000   7.787  -0.000  -0.000
 -0.000  -0.000  -0.000   4.179   0.000  -0.000   7.787   0.000
 -0.000  -0.000  -0.000   0.000   4.179  -0.000   0.000   7.787
  0.000   0.001   7.787  -0.000  -0.000  14.521  -0.000  -0.000
 -0.000  -0.000  -0.000   7.787   0.000  -0.000  14.521   0.000
 -0.000  -0.000  -0.000   0.000   7.787  -0.000   0.000  14.521
 total augmentation occupancy for first ion, spin component:            1
  5.691  -2.146   0.012   0.009   0.015  -0.004  -0.003  -0.006
 -2.146   0.903  -0.006  -0.005  -0.008   0.002   0.001   0.003
  0.012  -0.006   2.988   0.015   0.010  -0.669  -0.006  -0.003
  0.009  -0.005   0.015   2.985  -0.002  -0.006  -0.668   0.001
  0.015  -0.008   0.010  -0.002   3.001  -0.003   0.001  -0.672
 -0.004   0.002  -0.669  -0.006  -0.003   0.159   0.002   0.001
 -0.003   0.001  -0.006  -0.668   0.001   0.002   0.159  -0.000
 -0.006   0.003  -0.003   0.001  -0.672   0.001  -0.000   0.160


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


    CHARGE:  cpu time      0.0421: real time      0.0421
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.1019: real time      0.1019
    STRESS:  cpu time      0.3127: real time      0.3128
    FORCOR:  cpu time      0.0053: real time      0.0053
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0044: real time      0.0044
    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     3.34042     3.34042     3.34042
  Ewald     -75.76787   -76.01527   -76.24496     0.45288     0.67917    -0.17717
  Hartree     5.12084     5.14554     5.05906     0.10245     0.09736    -0.01761
  E(xc)     -25.38573   -25.37903   -25.37891    -0.00241    -0.00253    -0.00160
  Local     -29.69786   -29.56257   -29.20495    -0.57328    -0.77782     0.21024
  n-local    77.47472    77.37958    77.35764     0.07266     0.11252    -0.01452
  augment   -11.51839   -11.51173   -11.50844    -0.00545    -0.00163    -0.00430
  Kinetic    57.04833    57.00973    57.00589    -0.02311    -0.17198     0.13523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.61449     0.40666     0.42576     0.02373    -0.06491     0.13027
  in kB      24.42357    16.16332    16.92254     0.94314    -2.57976     5.17767
  external pressure =       19.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.02 kB
  total pressure  =     20.19 kB
  Total+kin.    24.477      19.030      17.077       1.334      -3.245       5.087

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.31
      direct lattice vectors                 reciprocal lattice vectors
     3.837778508  0.000000000  0.000000000     0.260567408 -0.150072258 -0.102514103
     1.923179264  3.339177039  0.000000000     0.000000000  0.299474987 -0.108371810
     1.893120767  1.138281168  3.145529626     0.000000000  0.000000000  0.317911487

  length of vectors
     3.837778508  3.853403921  3.843689228     0.317688839  0.318480324  0.317911487


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.385E+00 0.913E-01 0.203E+00   -.289E+00 -.111E+00 -.158E+00   -.123E+00 -.735E-01 -.710E-01   0.152E-03 0.633E-03 -.922E-04
   -.385E+00 -.912E-01 -.203E+00   0.289E+00 0.111E+00 0.158E+00   0.123E+00 0.735E-01 0.710E-01   -.151E-03 -.635E-03 0.899E-04
 -----------------------------------------------------------------------------------------------
   -.286E-05 0.840E-05 0.804E-05   -.111E-15 -.555E-16 -.305E-15   -.111E-05 -.590E-05 0.415E-06   0.943E-06 -.237E-05 -.233E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.69781      3.92097      2.75096        -0.026171     -0.092400     -0.025173
      0.95806      0.55567      0.39126         0.026168      0.092400      0.025179
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000000      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.65923432 eV

  energy  without entropy=      -10.65923432  energy(sigma->0) =      -10.65923432
 d Force =-0.2253371E-03[-0.317E-03,-0.133E-03]  d Energy =-0.2259321E-03 0.595E-06
 d Force =-0.2416322E-03[-0.400E-03,-0.834E-04]  d Ewald  =-0.2419725E-03 0.340E-06
 


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


    POTLOK:  cpu time      0.0117: real time      0.0117


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


           RANDOM_SEED =         344587640               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.659234  see above
  kinetic energy EKIN   =         0.038512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.94 K)
  nose potential ES     =        -0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.620723 eV

  maximum distance moved by ions :      0.61E-03

      MLFF:  cpu time      0.0012: real time      0.0016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0393: real time      0.0393
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0390: real time      0.0390
     LOOP+:  cpu time      1.2601: real time      1.2613


--------------------------------------- Ionic step        4  -------------------------------------------




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


    POTLOK:  cpu time      0.0054: real time      0.0054
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      0.3596: real time      0.3596
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0376: real time      0.0376
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4118: real time      0.4119

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.4059764E-03  (-0.3496241E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4531802 magnetization 

 Broyden mixing:
  rms(total) = 0.96057E-04    rms(broyden)= 0.96055E-04
  rms(prec ) = 0.19183E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02740520
  -Hartree energ DENC   =       -15.32537299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.95556094
  PAW double counting   =       870.46940491     -835.50926926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.21643958
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65882823 eV

  energy without entropy =      -10.65882823  energy(sigma->0) =      -10.65882823


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




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0055: real time      0.0056
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3237: real time      0.3237
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3338: real time      0.3339

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.2092336E-06  (-0.2042369E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4531802 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02740520
  -Hartree energ DENC   =       -15.32539951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.95556016
  PAW double counting   =       870.45699568     -835.49686829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.21647338
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65882844 eV

  energy without entropy =      -10.65882844  energy(sigma->0) =      -10.65882844


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.2550       2 -83.2550
 
 
 
 E-fermi :   6.1605     XC(G=0):  -9.3562     alpha+bet :-11.9000

 val. band max:        5.8784121355   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4224634329   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.5440512975
 Fermi energy:         6.1605046835

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1176      2.00000
      2       5.7487      2.00000
      3       5.7810      2.00000
      4       5.8784      2.00000
      5       8.3034      0.00000
      6       8.3421      0.00000
      7       8.3944      0.00000
      8       9.1037      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3245      2.00000
      2       1.8585      2.00000
      3       5.0118      2.00000
      4       5.1121      2.00000
      5       7.8293      0.00000
      6       9.2646      0.00000
      7       9.3286      0.00000
      8      12.6485      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8067      2.00000
      2      -1.1599      2.00000
      3       4.5640      2.00000
      4       4.6861      2.00000
      5       7.3400      0.00000
      6       9.1019      0.00000
      7       9.1852      0.00000
      8      13.5348      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3231      2.00000
      2       1.9186      2.00000
      3       4.9934      2.00000
      4       5.0589      2.00000
      5       7.7750      0.00000
      6       9.2322      0.00000
      7       9.3206      0.00000
      8      12.6838      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0433      2.00000
      2       2.2773      2.00000
      3       3.9133      2.00000
      4       3.9414      2.00000
      5       6.9350      0.00000
      6       8.9174      0.00000
      7      11.4419      0.00000
      8      11.6108      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4212      2.00000
      2      -0.5825      2.00000
      3       2.3060      2.00000
      4       3.6137      2.00000
      5       7.3199      0.00000
      6      10.2563      0.00000
      7      11.4936      0.00000
      8      11.7762      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0904      2.00000
      2       0.3452      2.00000
      3       2.0577      2.00000
      4       4.4795      2.00000
      5       8.2387      0.00000
      6      10.5597      0.00000
      7      10.9265      0.00000
      8      11.9105      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8125      2.00000
      2      -1.1013      2.00000
      3       4.5507      2.00000
      4       4.6328      2.00000
      5       7.2841      0.00000
      6       9.0391      0.00000
      7       9.1782      0.00000
      8      13.4894      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4240      2.00000
      2      -0.5382      2.00000
      3       2.2636      2.00000
      4       3.6115      2.00000
      5       7.3168      0.00000
      6      10.2329      0.00000
      7      11.4261      0.00000
      8      11.7248      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.0207      2.00000
      2      -1.9820      2.00000
      3       2.9712      2.00000
      4       2.9716      2.00000
      5       6.5171      0.00000
      6       6.5214      0.00000
      7      15.8279      0.00000
      8      15.8300      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.3243      2.00000
      2       1.8773      2.00000
      3       5.0285      2.00000
      4       5.0736      2.00000
      5       7.8135      0.00000
      6       9.2479      0.00000
      7       9.3311      0.00000
      8      12.6534      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0291      2.00000
      2       2.3304      2.00000
      3       3.8524      2.00000
      4       3.9111      2.00000
      5       6.8716      0.00000
      6       8.9290      0.00000
      7      11.5085      0.00000
      8      11.5695      0.00000

 k-point    13 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.4006      2.00000
      2      -0.5752      2.00000
      3       2.3104      2.00000
      4       3.5858      2.00000
      5       7.2943      0.00000
      6      10.1104      0.00000
      7      11.5378      0.00000
      8      11.6980      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.1014      2.00000
      2       0.3489      2.00000
      3       2.0992      2.00000
      4       4.4516      2.00000
      5       8.1999      0.00000
      6      10.5701      0.00000
      7      10.9871      0.00000
      8      11.9492      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0507      2.00000
      2       2.2486      2.00000
      3       3.9319      2.00000
      4       3.9702      2.00000
      5       6.9674      0.00000
      6       8.9136      0.00000
      7      11.4652      0.00000
      8      11.5751      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3161      2.00000
      2       1.8829      2.00000
      3       4.9708      2.00000
      4       5.1100      2.00000
      5       7.7838      0.00000
      6       9.2889      0.00000
      7       9.2928      0.00000
      8      12.6729      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0704      2.00000
      2       0.2865      2.00000
      3       2.0403      2.00000
      4       4.5443      2.00000
      5       8.3049      0.00000
      6      10.5281      0.00000
      7      10.8904      0.00000
      8      11.8760      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4341      2.00000
      2      -0.5714      2.00000
      3       2.2493      2.00000
      4       3.6657      2.00000
      5       7.3784      0.00000
      6      10.2888      0.00000
      7      11.5172      0.00000
      8      11.7279      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4346      2.00000
      2      -0.5439      2.00000
      3       2.2617      2.00000
      4       3.6283      2.00000
      5       7.3323      0.00000
      6      10.3044      0.00000
      7      11.4342      0.00000
      8      11.7304      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -4.0845      2.00000
      2       0.3631      2.00000
      3       2.1058      2.00000
      4       4.4046      2.00000
      5       8.1463      0.00000
      6      10.5540      0.00000
      7      10.9506      0.00000
      8      11.8956      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.3987      2.00000
      2      -0.5884      2.00000
      3       2.2795      2.00000
      4       3.6143      2.00000
      5       7.3234      0.00000
      6      10.2411      0.00000
      7      11.4103      0.00000
      8      11.7548      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8739      2.00000
      2      -1.8173      2.00000
      3       1.9517      2.00000
      4       1.9794      2.00000
      5      10.1142      0.00000
      6      10.1574      0.00000
      7      10.8514      0.00000
      8      10.8698      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0856      2.00000
      2       0.3438      2.00000
      3       2.0354      2.00000
      4       4.4968      2.00000
      5       8.2617      0.00000
      6      10.5768      0.00000
      7      10.8747      0.00000
      8      11.9052      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4076      2.00000
      2      -0.5147      2.00000
      3       2.2865      2.00000
      4       3.5339      2.00000
      5       7.2393      0.00000
      6      10.2077      0.00000
      7      11.5369      0.00000
      8      11.6456      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8399      2.00000
      2      -1.8034      2.00000
      3       1.9616      2.00000
      4       1.9805      2.00000
      5       9.9648      0.00000
      6      10.0278      0.00000
      7      10.6723      0.00000
      8      10.7304      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4256      2.00000
      2      -0.5522      2.00000
      3       2.2623      2.00000
      4       3.6219      2.00000
      5       7.3320      0.00000
      6      10.2587      0.00000
      7      11.5076      0.00000
      8      11.7203      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8099      2.00000
      2      -1.1403      2.00000
      3       4.5830      2.00000
      4       4.6471      2.00000
      5       7.3241      0.00000
      6       9.0668      0.00000
      7       9.1978      0.00000
      8      13.5209      0.00000

 k-point    28 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.4025      2.00000
      2      -0.5595      2.00000
      3       2.2963      2.00000
      4       3.5852      2.00000
      5       7.2935      0.00000
      6      10.1040      0.00000
      7      11.5346      0.00000
      8      11.6654      0.00000

 k-point    29 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.9583      2.00000
      2      -1.9534      2.00000
      3       2.8828      2.00000
      4       2.9422      2.00000
      5       6.4225      0.00000
      6       6.4916      0.00000
      7      15.8242      0.00000
      8      15.8554      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4337      2.00000
      2      -0.5724      2.00000
      3       2.2898      2.00000
      4       3.6298      2.00000
      5       7.3345      0.00000
      6      10.3214      0.00000
      7      11.4907      0.00000
      8      11.7571      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0757      2.00000
      2       0.3127      2.00000
      3       2.0622      2.00000
      4       4.4968      2.00000
      5       8.2513      0.00000
      6      10.5243      0.00000
      7      10.9253      0.00000
      8      11.8773      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3796      2.00000
      2      -0.5802      2.00000
      3       2.3334      2.00000
      4       3.5269      2.00000
      5       7.2329      0.00000
      6      10.2054      0.00000
      7      11.5104      0.00000
      8      11.6924      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.8544      2.00000
      2      -1.8061      2.00000
      3       1.9551      2.00000
      4       1.9843      2.00000
      5      10.0033      0.00000
      6      10.0780      0.00000
      7      10.7339      0.00000
      8      10.7844      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.0542      2.00000
      2      -1.9962      2.00000
      3       2.9893      2.00000
      4       3.0148      2.00000
      5       6.5333      0.00000
      6       6.5703      0.00000
      7      15.8430      0.00000
      8      15.8529      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.4090      2.00000
      2      -0.5924      2.00000
      3       2.2529      2.00000
      4       3.6576      2.00000
      5       7.3690      0.00000
      6      10.2641      0.00000
      7      11.4231      0.00000
      8      11.7236      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7710      2.00000
      2      -1.1669      2.00000
      3       4.5197      2.00000
      4       4.6763      2.00000
      5       7.2852      0.00000
      6       9.1053      0.00000
      7       9.1464      0.00000
      8      13.4997      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
 18.415  25.692   0.000  -0.000  -0.000   0.001  -0.000  -0.000
 25.692  35.850   0.001  -0.000  -0.000   0.001  -0.000  -0.000
  0.000   0.001   4.179   0.000  -0.000   7.787   0.000  -0.000
 -0.000  -0.000   0.000   4.179   0.000   0.000   7.787   0.000
 -0.000  -0.000  -0.000   0.000   4.179  -0.000   0.000   7.787
  0.001   0.001   7.787   0.000  -0.000  14.521   0.000  -0.000
 -0.000  -0.000   0.000   7.787   0.000   0.000  14.521   0.000
 -0.000  -0.000  -0.000   0.000   7.787  -0.000   0.000  14.521
 total augmentation occupancy for first ion, spin component:            1
  5.691  -2.146   0.019   0.008   0.016  -0.006  -0.003  -0.006
 -2.146   0.903  -0.009  -0.004  -0.008   0.003   0.001   0.003
  0.019  -0.009   2.981   0.020   0.011  -0.667  -0.007  -0.003
  0.008  -0.004   0.020   2.987  -0.001  -0.007  -0.669   0.001
  0.016  -0.008   0.011  -0.001   3.006  -0.003   0.001  -0.674
 -0.006   0.003  -0.667  -0.007  -0.003   0.158   0.002   0.001
 -0.003   0.001  -0.007  -0.669   0.001   0.002   0.159  -0.000
 -0.006   0.003  -0.003   0.001  -0.674   0.001  -0.000   0.160


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


    CHARGE:  cpu time      0.0389: real time      0.0389
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.1001: real time      0.1001
    STRESS:  cpu time      0.3122: real time      0.3122
    FORCOR:  cpu time      0.0052: real time      0.0052
    FORHAR:  cpu time      0.0012: real time      0.0012
    MIXING:  cpu time      0.0045: real time      0.0045
    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     3.34042     3.34042     3.34042
  Ewald     -75.58040   -76.27366   -76.17348     0.48158     0.83738    -0.15521
  Hartree     5.14207     5.11623     5.06703     0.10567     0.11535    -0.01514
  E(xc)     -25.38744   -25.37677   -25.37957    -0.00268    -0.00394    -0.00181
  Local     -29.89609   -29.28938   -29.28037    -0.60354    -0.94510     0.18704
  n-local    77.51418    77.32579    77.37264     0.07880     0.14549    -0.00981
  augment   -11.52010   -11.50937   -11.50906    -0.00572    -0.00307    -0.00451
  Kinetic    57.02327    57.04465    56.99632    -0.02686    -0.19328     0.13228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.63591     0.37791     0.43393     0.02724    -0.04716     0.13286
  in kB      25.27517    15.02060    17.24717     1.08282    -1.87454     5.28068
  external pressure =       19.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.02 kB
  total pressure  =     20.20 kB
  Total+kin.    25.327      17.861      17.403       1.468      -2.540       5.190

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.31
      direct lattice vectors                 reciprocal lattice vectors
     3.837778508  0.000000000  0.000000000     0.260567408 -0.150072258 -0.102514103
     1.923179264  3.339177039  0.000000000     0.000000000  0.299474987 -0.108371810
     1.893120767  1.138281168  3.145529626     0.000000000  0.000000000  0.317911487

  length of vectors
     3.837778508  3.853403921  3.843689228     0.317688839  0.318480324  0.317911487


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.400E+00 0.177E+00 0.187E+00   -.302E+00 -.193E+00 -.141E+00   -.131E+00 -.123E+00 -.608E-01   -.729E-04 -.341E-03 0.721E-04
   -.400E+00 -.177E+00 -.187E+00   0.302E+00 0.193E+00 0.141E+00   0.131E+00 0.123E+00 0.608E-01   0.728E-04 0.342E-03 -.712E-04
 -----------------------------------------------------------------------------------------------
   -.116E-06 -.264E-05 -.140E-05   -.167E-15 -.555E-16 -.278E-15   -.245E-05 0.169E-05 0.625E-05   -.127E-06 0.106E-05 0.940E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.69805      3.92272      2.75055        -0.033249     -0.140382     -0.014494
      0.95783      0.55391      0.39167         0.033246      0.140383      0.014500
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000000      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.65882844 eV

  energy  without entropy=      -10.65882844  energy(sigma->0) =      -10.65882844
 d Force =-0.4056516E-03[-0.496E-03,-0.316E-03]  d Energy =-0.4058747E-03 0.223E-06
 d Force =-0.5511188E-03[-0.706E-03,-0.396E-03]  d Ewald  =-0.5514547E-03 0.336E-06
 


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


    POTLOK:  cpu time      0.0110: real time      0.0110


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


           RANDOM_SEED =         344587640               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.658828  see above
  kinetic energy EKIN   =         0.038114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.86 K)
  nose potential ES     =        -0.000008
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.620722 eV

  maximum distance moved by ions :      0.60E-03

      MLFF:  cpu time      0.0012: real time      0.0016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0430: real time      0.0431
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0391: real time      0.0391
     LOOP+:  cpu time      1.3180: real time      1.3193


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      0.0053: real time      0.0053
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3013: real time      0.3013
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0360: real time      0.0360
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      0.3519: real time      0.3519

 eigenvalue-minimisations  :   536
 total energy-change (2. order) : 0.5800788E-03  (-0.3457437E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4531785 magnetization 

 Broyden mixing:
  rms(total) = 0.17567E-03    rms(broyden)= 0.17567E-03
  rms(prec ) = 0.57523E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02655445
  -Hartree energ DENC   =       -15.32570054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.95554492
  PAW double counting   =       870.35957096     -835.39952075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.21656588
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65824816 eV

  energy without entropy =      -10.65824816  energy(sigma->0) =      -10.65824816


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




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0054: real time      0.0055
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      0.2994: real time      0.2994
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3094: real time      0.3094

 eigenvalue-minimisations  :   536
 total energy-change (2. order) : 0.3918358E-07  (-0.1136264E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4531785 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.34042222
  Ewald energy   TEWEN  =      -228.02655445
  -Hartree energ DENC   =       -15.32553917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.95555834
  PAW double counting   =       870.42836002     -835.46828655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.21639471
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65824812 eV

  energy without entropy =      -10.65824812  energy(sigma->0) =      -10.65824812


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.2550       2 -83.2550
 
 
 
 E-fermi :   6.1612     XC(G=0):  -9.3563     alpha+bet :-11.9000

 val. band max:        5.8952889327   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4186064429   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.5233175103
 Fermi energy:         6.1612086711

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1177      2.00000
      2       5.7421      2.00000
      3       5.7711      2.00000
      4       5.8953      2.00000
      5       8.2949      0.00000
      6       8.3463      0.00000
      7       8.3984      0.00000
      8       9.1037      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3243      2.00000
      2       1.8555      2.00000
      3       5.0061      2.00000
      4       5.1208      2.00000
      5       7.8306      0.00000
      6       9.2550      0.00000
      7       9.3406      0.00000
      8      12.6469      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8049      2.00000
      2      -1.1641      2.00000
      3       4.5593      2.00000
      4       4.6929      2.00000
      5       7.3410      0.00000
      6       9.0918      0.00000
      7       9.1983      0.00000
      8      13.5360      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3242      2.00000
      2       1.9289      2.00000
      3       4.9904      2.00000
      4       5.0519      2.00000
      5       7.7698      0.00000
      6       9.2260      0.00000
      7       9.3186      0.00000
      8      12.6878      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0434      2.00000
      2       2.2769      2.00000
      3       3.9116      2.00000
      4       3.9435      2.00000
      5       6.9348      0.00000
      6       8.9173      0.00000
      7      11.4418      0.00000
      8      11.6108      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4199      2.00000
      2      -0.5880      2.00000
      3       2.3159      2.00000
      4       3.6085      2.00000
      5       7.3137      0.00000
      6      10.2621      0.00000
      7      11.4938      0.00000
      8      11.7855      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0922      2.00000
      2       0.3522      2.00000
      3       2.0574      2.00000
      4       4.4733      2.00000
      5       8.2327      0.00000
      6      10.5650      0.00000
      7      10.9241      0.00000
      8      11.9133      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8195      2.00000
      2      -1.0864      2.00000
      3       4.5492      2.00000
      4       4.6273      2.00000
      5       7.2799      0.00000
      6       9.0312      0.00000
      7       9.1748      0.00000
      8      13.4841      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4286      2.00000
      2      -0.5262      2.00000
      3       2.2599      2.00000
      4       3.6076      2.00000
      5       7.3116      0.00000
      6      10.2371      0.00000
      7      11.4250      0.00000
      8      11.7193      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.0278      2.00000
      2      -1.9751      2.00000
      3       2.9678      2.00000
      4       2.9751      2.00000
      5       6.5117      0.00000
      6       6.5265      0.00000
      7      15.8287      0.00000
      8      15.8295      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.3242      2.00000
      2       1.8748      2.00000
      3       5.0236      2.00000
      4       5.0810      2.00000
      5       7.8144      0.00000
      6       9.2377      0.00000
      7       9.3431      0.00000
      8      12.6513      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0292      2.00000
      2       2.3298      2.00000
      3       3.8490      2.00000
      4       3.9150      2.00000
      5       6.8713      0.00000
      6       8.9289      0.00000
      7      11.5086      0.00000
      8      11.5694      0.00000

 k-point    13 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.3996      2.00000
      2      -0.5779      2.00000
      3       2.3083      2.00000
      4       3.5895      2.00000
      5       7.2980      0.00000
      6      10.1065      0.00000
      7      11.5341      0.00000
      8      11.7011      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.1003      2.00000
      2       0.3439      2.00000
      3       2.0992      2.00000
      4       4.4565      2.00000
      5       8.2035      0.00000
      6      10.5664      0.00000
      7      10.9883      0.00000
      8      11.9471      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0508      2.00000
      2       2.2484      2.00000
      3       3.9272      2.00000
      4       3.9751      2.00000
      5       6.9671      0.00000
      6       8.9137      0.00000
      7      11.4651      0.00000
      8      11.5753      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3157      2.00000
      2       1.8778      2.00000
      3       4.9637      2.00000
      4       5.1221      2.00000
      5       7.7864      0.00000
      6       9.2824      0.00000
      7       9.3033      0.00000
      8      12.6709      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0687      2.00000
      2       0.2788      2.00000
      3       2.0408      2.00000
      4       4.5512      2.00000
      5       8.3110      0.00000
      6      10.5218      0.00000
      7      10.8926      0.00000
      8      11.8728      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4332      2.00000
      2      -0.5733      2.00000
      3       2.2449      2.00000
      4       3.6708      2.00000
      5       7.3843      0.00000
      6      10.2825      0.00000
      7      11.5207      0.00000
      8      11.7222      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4391      2.00000
      2      -0.5321      2.00000
      3       2.2585      2.00000
      4       3.6240      2.00000
      5       7.3267      0.00000
      6      10.3090      0.00000
      7      11.4329      0.00000
      8      11.7253      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -4.0858      2.00000
      2       0.3681      2.00000
      3       2.1055      2.00000
      4       4.4002      2.00000
      5       8.1421      0.00000
      6      10.5580      0.00000
      7      10.9486      0.00000
      8      11.8973      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.3968      2.00000
      2      -0.5934      2.00000
      3       2.2775      2.00000
      4       3.6192      2.00000
      5       7.3287      0.00000
      6      10.2358      0.00000
      7      11.4067      0.00000
      8      11.7590      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8817      2.00000
      2      -1.8095      2.00000
      3       1.9472      2.00000
      4       1.9840      2.00000
      5      10.1063      0.00000
      6      10.1647      0.00000
      7      10.8516      0.00000
      8      10.8698      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0875      2.00000
      2       0.3514      2.00000
      3       2.0350      2.00000
      4       4.4900      2.00000
      5       8.2554      0.00000
      6      10.5828      0.00000
      7      10.8721      0.00000
      8      11.9083      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4122      2.00000
      2      -0.5021      2.00000
      3       2.2806      2.00000
      4       3.5315      2.00000
      5       7.2359      0.00000
      6      10.2100      0.00000
      7      11.5357      0.00000
      8      11.6388      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8442      2.00000
      2      -1.7994      2.00000
      3       1.9577      2.00000
      4       1.9846      2.00000
      5       9.9593      0.00000
      6      10.0320      0.00000
      7      10.6729      0.00000
      8      10.7308      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4250      2.00000
      2      -0.5535      2.00000
      3       2.2578      2.00000
      4       3.6267      2.00000
      5       7.3375      0.00000
      6      10.2527      0.00000
      7      11.5121      0.00000
      8      11.7134      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8085      2.00000
      2      -1.1437      2.00000
      3       4.5822      2.00000
      4       4.6497      2.00000
      5       7.3249      0.00000
      6       9.0555      0.00000
      7       9.2116      0.00000
      8      13.5219      0.00000

 k-point    28 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.4017      2.00000
      2      -0.5615      2.00000
      3       2.2937      2.00000
      4       3.5888      2.00000
      5       7.2971      0.00000
      6      10.1000      0.00000
      7      11.5374      0.00000
      8      11.6616      0.00000

 k-point    29 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.9583      2.00000
      2      -1.9537      2.00000
      3       2.8801      2.00000
      4       2.9452      2.00000
      5       6.4186      0.00000
      6       6.4951      0.00000
      7      15.8233      0.00000
      8      15.8567      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4326      2.00000
      2      -0.5774      2.00000
      3       2.2996      2.00000
      4       3.6242      2.00000
      5       7.3280      0.00000
      6      10.3279      0.00000
      7      11.4902      0.00000
      8      11.7667      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0742      2.00000
      2       0.3055      2.00000
      3       2.0625      2.00000
      4       4.5033      2.00000
      5       8.2569      0.00000
      6      10.5187      0.00000
      7      10.9268      0.00000
      8      11.8745      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3772      2.00000
      2      -0.5883      2.00000
      3       2.3436      2.00000
      4       3.5229      2.00000
      5       7.2283      0.00000
      6      10.2096      0.00000
      7      11.5111      0.00000
      8      11.7021      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.8594      2.00000
      2      -1.8013      2.00000
      3       1.9509      2.00000
      4       1.9886      2.00000
      5       9.9966      0.00000
      6      10.0837      0.00000
      7      10.7345      0.00000
      8      10.7845      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.0618      2.00000
      2      -1.9888      2.00000
      3       2.9852      2.00000
      4       3.0189      2.00000
      5       6.5275      0.00000
      6       6.5758      0.00000
      7      15.8415      0.00000
      8      15.8546      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.4071      2.00000
      2      -0.5972      2.00000
      3       2.2505      2.00000
      4       3.6627      2.00000
      5       7.3747      0.00000
      6      10.2583      0.00000
      7      11.4209      0.00000
      8      11.7260      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7675      2.00000
      2      -1.1743      2.00000
      3       4.5121      2.00000
      4       4.6875      2.00000
      5       7.2871      0.00000
      6       9.1192      0.00000
      7       9.1380      0.00000
      8      13.5019      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
 18.415  25.692   0.000  -0.000  -0.000   0.001  -0.000  -0.000
 25.692  35.850   0.001  -0.000  -0.000   0.001  -0.000  -0.000
  0.000   0.001   4.179   0.000  -0.000   7.787   0.000  -0.000
 -0.000  -0.000   0.000   4.179   0.000   0.000   7.787   0.000
 -0.000  -0.000  -0.000   0.000   4.179  -0.000   0.000   7.787
  0.001   0.001   7.787   0.000  -0.000  14.521   0.000  -0.000
 -0.000  -0.000   0.000   7.787   0.000   0.000  14.521   0.000
 -0.000  -0.000  -0.000   0.000   7.787  -0.000   0.000  14.521
 total augmentation occupancy for first ion, spin component:            1
  5.692  -2.146   0.026   0.006   0.017  -0.008  -0.002  -0.006
 -2.146   0.904  -0.013  -0.003  -0.009   0.004   0.001   0.003
  0.026  -0.013   2.974   0.024   0.012  -0.664  -0.008  -0.003
  0.006  -0.003   0.024   2.989  -0.001  -0.008  -0.669   0.001
  0.017  -0.009   0.012  -0.001   3.011  -0.003   0.001  -0.676
 -0.008   0.004  -0.664  -0.008  -0.003   0.158   0.002   0.001
 -0.002   0.001  -0.008  -0.669   0.001   0.002   0.159  -0.000
 -0.006   0.003  -0.003   0.001  -0.676   0.001  -0.000   0.161


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


    CHARGE:  cpu time      0.0392: real time      0.0392
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.1007: real time      0.1007
    STRESS:  cpu time      0.3168: real time      0.3168
    FORCOR:  cpu time      0.0057: real time      0.0057
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0048: real time      0.0048
    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     3.34042     3.34042     3.34042
  Ewald     -75.39459   -76.53019   -76.10190     0.50989     0.99413    -0.13330
  Hartree     5.16293     5.08737     5.07496     0.10881     0.13303    -0.01270
  E(xc)     -25.38915   -25.37452   -25.38023    -0.00295    -0.00533    -0.00202
  Local     -30.09214   -29.01881   -29.35580    -0.63326    -1.11045     0.16399
  n-local    77.55354    77.27250    77.38781     0.08488     0.17818    -0.00505
  augment   -11.52184   -11.50702   -11.50971    -0.00600    -0.00451    -0.00472
  Kinetic    56.99879    57.07912    56.98688    -0.03048    -0.21421     0.12940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.65796     0.34887     0.44244     0.03089    -0.02914     0.13560
  in kB      26.15151    13.86621    17.58535     1.22773    -1.15836     5.38942
  external pressure =       19.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.00 kB
  total pressure  =     20.20 kB
  Total+kin.    26.203      16.669      17.742       1.606      -1.822       5.300

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.31
      direct lattice vectors                 reciprocal lattice vectors
     3.837778508  0.000000000  0.000000000     0.260567408 -0.150072258 -0.102514103
     1.923179264  3.339177039  0.000000000     0.000000000  0.299474987 -0.108371810
     1.893120767  1.138281168  3.145529626     0.000000000  0.000000000  0.317911487

  length of vectors
     3.837778508  3.853403921  3.843689228     0.317688839  0.318480324  0.317911487


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.414E+00 0.260E+00 0.171E+00   -.315E+00 -.275E+00 -.124E+00   -.139E+00 -.172E+00 -.511E-01   -.149E-03 -.567E-03 0.895E-04
   -.414E+00 -.260E+00 -.171E+00   0.315E+00 0.275E+00 0.124E+00   0.139E+00 0.172E+00 0.511E-01   0.148E-03 0.569E-03 -.872E-04
 -----------------------------------------------------------------------------------------------
   0.395E-05 -.101E-04 -.861E-05   -.111E-15 0.000E+00 -.250E-15   -.559E-05 0.822E-05 0.119E-04   -.931E-06 0.240E-05 0.225E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.69828      3.92446      2.75014        -0.040307     -0.187506     -0.004020
      0.95759      0.55217      0.39208         0.040304      0.187507      0.004025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000001      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.65824812 eV

  energy  without entropy=      -10.65824812  energy(sigma->0) =      -10.65824812
 d Force =-0.5802210E-03[-0.668E-03,-0.492E-03]  d Energy =-0.5803272E-03 0.106E-06
 d Force =-0.8504236E-03[-0.100E-02,-0.699E-03]  d Ewald  =-0.8507530E-03 0.329E-06
 


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


    POTLOK:  cpu time      0.0126: real time      0.0126


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


           RANDOM_SEED =         344587640               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.658248  see above
  kinetic energy EKIN   =         0.037557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.55 K)
  nose potential ES     =        -0.000031
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =       -10.620722 eV

  maximum distance moved by ions :      0.60E-03


 mean value of Nose-termostat <S>:    -0.000 mean value of <T> :   296.625
 mean temperature <T/S>/<1/S>  :   303.205

 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0465: real time      0.0476
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0390: real time      0.0390
    POTLOK:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.0527: real time      0.0527
     LOOP+:  cpu time      1.3063: real time      1.3081
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    62710. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       2424. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      14568. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.383
                            User time (sec):       11.116
                          System time (sec):        1.268
                         Elapsed time (sec):       12.622
  
                   Maximum memory used (kb):     1534112.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       338566
                          Major page faults:            0
                 Voluntary context switches:         3497
