 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  0.876  0.875  0.876-   2 2.36   2 2.36   2 2.36   2 2.36
   2  0.125  0.125  0.124-   1 2.36   1 2.36   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 :      40.4796

  direct lattice vectors                    reciprocal lattice vectors
     3.856764091  0.000000000  0.000000000     0.259284721 -0.151132295 -0.106030207
     1.944474850  3.335968778  0.000000000     0.000000000  0.299762997 -0.104914639
     1.928446910  1.101158037  3.146238103     0.000000000  0.000000000  0.317839899

  length of vectors
     3.856764091  3.861304201  3.851009051     0.318295369  0.317592405  0.317839899

  position of ions in fractional coordinates (direct lattice)
     0.875627047  0.875036687  0.875631423
     0.124517726  0.125361545  0.124496013

  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)
     0.064821180 -0.037783074 -0.026507552     0.250000000  0.000000000 -0.000000000
     0.000000000  0.074940749 -0.026228660     0.000000000  0.250000000 -0.000000000
     0.000000000  0.000000000  0.079459975     0.000000000  0.000000000  0.250000000

  Length of vectors
     0.079573842  0.079398101  0.079459975

  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
  0.064821 -0.037783 -0.026508      2.000000
  0.129642 -0.075566 -0.053015      1.000000
  0.000000  0.074941 -0.026229      2.000000
  0.064821  0.037158 -0.052736      2.000000
  0.129642 -0.000625 -0.079244      2.000000
 -0.064821  0.112724  0.000279      2.000000
  0.000000  0.149881 -0.052457      1.000000
  0.064821  0.112098 -0.078965      2.000000
  0.129642  0.074315 -0.105472      1.000000
  0.000000  0.000000  0.079460      2.000000
  0.064821 -0.037783  0.052952      2.000000
  0.129642 -0.075566  0.026445      2.000000
 -0.064821  0.037783  0.105968      2.000000
  0.000000  0.074941  0.053231      2.000000
  0.064821  0.037158  0.026724      2.000000
  0.129642 -0.000625  0.000216      2.000000
 -0.064821  0.112724  0.079739      2.000000
  0.000000  0.149881  0.027003      2.000000
  0.064821  0.112098  0.000495      2.000000
  0.129642  0.074315 -0.026012      2.000000
 -0.064821  0.187665  0.053510      2.000000
  0.000000 -0.074941  0.105689      2.000000
  0.064821 -0.112724  0.079181      2.000000
  0.129642 -0.150507  0.052674      2.000000
 -0.064821 -0.037158  0.132196      2.000000
  0.000000  0.000000  0.158920      1.000000
  0.064821 -0.037783  0.132412      2.000000
  0.129642 -0.075566  0.105905      1.000000
  0.000000  0.074941  0.132691      2.000000
  0.064821  0.037158  0.106184      2.000000
  0.129642 -0.000625  0.079676      2.000000
 -0.064821  0.112724  0.159199      2.000000
  0.000000  0.149881  0.106463      1.000000
  0.064821  0.112098  0.079955      2.000000
  0.129642  0.074315  0.053448      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=  18329
   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  12.07, 12.06, 12.09 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.14, 24.11, 24.17 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.   7.03  7.04  7.02*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.               =      20.24       136.59
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.953585  1.802014 12.372101  0.909324
  Thomas-Fermi vector in A             =   2.082253
 
 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 :       40.48
      direct lattice vectors                 reciprocal lattice vectors
     3.856764091  0.000000000  0.000000000     0.259284721 -0.151132295 -0.106030207
     1.944474850  3.335968778  0.000000000     0.000000000  0.299762997 -0.104914639
     1.928446910  1.101158037  3.146238103     0.000000000  0.000000000  0.317839899

  length of vectors
     3.856764091  3.861304201  3.851009051     0.318295369  0.317592405  0.317839899


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.016
   0.06482118 -0.03778307 -0.02650755       0.031
   0.12964236 -0.07556615 -0.05301510       0.016
   0.00000000  0.07494075 -0.02622866       0.031
   0.06482118  0.03715768 -0.05273621       0.031
   0.12964236 -0.00062540 -0.07924376       0.031
  -0.06482118  0.11272382  0.00027889       0.031
   0.00000000  0.14988150 -0.05245732       0.016
   0.06482118  0.11209842 -0.07896487       0.031
   0.12964236  0.07431535 -0.10547242       0.016
   0.00000000  0.00000000  0.07945997       0.031
   0.06482118 -0.03778307  0.05295242       0.031
   0.12964236 -0.07556615  0.02644487       0.031
  -0.06482118  0.03778307  0.10596753       0.031
   0.00000000  0.07494075  0.05323132       0.031
   0.06482118  0.03715768  0.02672376       0.031
   0.12964236 -0.00062540  0.00021621       0.031
  -0.06482118  0.11272382  0.07973887       0.031
   0.00000000  0.14988150  0.02700266       0.031
   0.06482118  0.11209842  0.00049510       0.031
   0.12964236  0.07431535 -0.02601245       0.031
  -0.06482118  0.18766457  0.05351021       0.031
   0.00000000 -0.07494075  0.10568863       0.031
   0.06482118 -0.11272382  0.07918108       0.031
   0.12964236 -0.15050690  0.05267353       0.031
  -0.06482118 -0.03715768  0.13219619       0.031
   0.00000000  0.00000000  0.15891995       0.016
   0.06482118 -0.03778307  0.13241240       0.031
   0.12964236 -0.07556615  0.10590485       0.016
   0.00000000  0.07494075  0.13269129       0.031
   0.06482118  0.03715768  0.10618374       0.031
   0.12964236 -0.00062540  0.07967619       0.031
  -0.06482118  0.11272382  0.15919884       0.031
   0.00000000  0.14988150  0.10646263       0.016
   0.06482118  0.11209842  0.07995508       0.031
   0.12964236  0.07431535  0.05344753       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) 
   0.87562705  0.87503669  0.87563142
   0.12451773  0.12536155  0.12449601
 
 position of ions in cartesian coordinates  (Angst):
   6.76718250  3.88330365  2.75494495
   0.96408182  0.55529199  0.39169410
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:     981
 k-point     2 :   0.2500 0.0000 0.0000  plane waves:    1019
 k-point     3 :   0.5000 0.0000 0.0000  plane waves:    1024
 k-point     4 :   0.0000 0.2500 0.0000  plane waves:    1017
 k-point     5 :   0.2500 0.2500 0.0000  plane waves:    1022
 k-point     6 :   0.5000 0.2500 0.0000  plane waves:    1031
 k-point     7 :  -0.2500 0.2500 0.0000  plane waves:    1028
 k-point     8 :   0.0000 0.5000 0.0000  plane waves:    1028
 k-point     9 :   0.2500 0.5000 0.0000  plane waves:    1030
 k-point    10 :   0.5000 0.5000 0.0000  plane waves:    1034
 k-point    11 :   0.0000 0.0000 0.2500  plane waves:    1019
 k-point    12 :   0.2500 0.0000 0.2500  plane waves:    1021
 k-point    13 :   0.5000 0.0000 0.2500  plane waves:    1030
 k-point    14 :  -0.2500 0.0000 0.2500  plane waves:    1027
 k-point    15 :   0.0000 0.2500 0.2500  plane waves:    1020
 k-point    16 :   0.2500 0.2500 0.2500  plane waves:    1018
 k-point    17 :   0.5000 0.2500 0.2500  plane waves:    1026
 k-point    18 :  -0.2500 0.2500 0.2500  plane waves:    1029
 k-point    19 :   0.0000 0.5000 0.2500  plane waves:    1032
 k-point    20 :   0.2500 0.5000 0.2500  plane waves:    1028
 k-point    21 :   0.5000 0.5000 0.2500  plane waves:    1029
 k-point    22 :  -0.2500 0.5000 0.2500  plane waves:    1038
 k-point    23 :   0.0000-0.2500 0.2500  plane waves:    1028
 k-point    24 :   0.2500-0.2500 0.2500  plane waves:    1032
 k-point    25 :   0.5000-0.2500 0.2500  plane waves:    1038
 k-point    26 :  -0.2500-0.2500 0.2500  plane waves:    1029
 k-point    27 :   0.0000 0.0000 0.5000  plane waves:    1032
 k-point    28 :   0.2500 0.0000 0.5000  plane waves:    1031
 k-point    29 :   0.5000 0.0000 0.5000  plane waves:    1034
 k-point    30 :   0.0000 0.2500 0.5000  plane waves:    1032
 k-point    31 :   0.2500 0.2500 0.5000  plane waves:    1026
 k-point    32 :   0.5000 0.2500 0.5000  plane waves:    1031
 k-point    33 :  -0.2500 0.2500 0.5000  plane waves:    1039
 k-point    34 :   0.0000 0.5000 0.5000  plane waves:    1034
 k-point    35 :   0.2500 0.5000 0.5000  plane waves:    1031
 k-point    36 :   0.5000 0.5000 0.5000  plane waves:    1036

 maximum and minimum number of plane-waves per node :      1039      981

 maximum number of plane-waves:      1039
 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    53006. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       2427. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       4861. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 15   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2535 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         17645 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.516
 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      0.0397: real time      0.0398
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      0.5657: real time      0.5660
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6110: real time      0.6113

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.4584319E+01  (-0.3193269E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70725344
  -Hartree energ DENC   =       -11.17036255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.64610757
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00046924
  eigenvalues    EBANDS =        17.46300916
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.58431937 eV

  energy without entropy =        4.58478862  energy(sigma->0) =        4.58455399


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




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


     EDDAV:  cpu time      0.4325: real time      0.4329
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4327: real time      0.4331

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1523603E+02  (-0.1470430E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70725344
  -Hartree energ DENC   =       -11.17036255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.64610757
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.22650582
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65171472 eV

  energy without entropy =      -10.65171472  energy(sigma->0) =      -10.65171472


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




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


     EDDAV:  cpu time      0.3739: real time      0.3740
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3743: real time      0.3743

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.2052648E+00  (-0.2052648E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70725344
  -Hartree energ DENC   =       -11.17036255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.64610757
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.02124102
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85697952 eV

  energy without entropy =      -10.85697952  energy(sigma->0) =      -10.85697952


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




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


     EDDAV:  cpu time      0.4302: real time      0.4303
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.4308: real time      0.4309

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.9648368E-03  (-0.9648370E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70725344
  -Hartree energ DENC   =       -11.17036255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.64610757
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.02027618
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85794436 eV

  energy without entropy =      -10.85794436  energy(sigma->0) =      -10.85794436


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




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


     EDDAV:  cpu time      0.3975: real time      0.3977
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0447: real time      0.0447
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4468: real time      0.4469

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.1226871E-05  (-0.1226870E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4660709 magnetization 

 Broyden mixing:
  rms(total) = 0.49042E+00    rms(broyden)= 0.49042E+00
  rms(prec ) = 0.98329E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70725344
  -Hartree energ DENC   =       -11.17036255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.64610757
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.02027496
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85794559 eV

  energy without entropy =      -10.85794559  energy(sigma->0) =      -10.85794559


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




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


    POTLOK:  cpu time      0.0073: real time      0.0073
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time      0.3455: real time      0.3455
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0363: real time      0.0363
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      0.3981: real time      0.3981

 eigenvalue-minimisations  :   656
 total energy-change (2. order) : 0.1358701E+00  (-0.8702271E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4597421 magnetization 

 Broyden mixing:
  rms(total) = 0.30100E+00    rms(broyden)= 0.30100E+00
  rms(prec ) = 0.58695E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5779
  2.5779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70725344
  -Hartree energ DENC   =       -12.75352514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.40073241
  PAW double counting   =       376.94728726     -341.87142578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.60463466
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.72207548 eV

  energy without entropy =      -10.72207548  energy(sigma->0) =      -10.72207548


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




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


    POTLOK:  cpu time      0.0054: real time      0.0054
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      0.3431: real time      0.3432
       DOS:  cpu time      0.0003: real time      0.0002
    CHARGE:  cpu time      0.0364: real time      0.0364
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      0.3940: real time      0.3941

 eigenvalue-minimisations  :   656
 total energy-change (2. order) : 0.6192717E-01  (-0.1694978E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4519084 magnetization 

 Broyden mixing:
  rms(total) = 0.19668E-01    rms(broyden)= 0.19668E-01
  rms(prec ) = 0.43780E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0927
  1.8191  2.3662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70725344
  -Hartree energ DENC   =       -15.38740411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.98404048
  PAW double counting   =       861.54634064     -826.61427679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.02754651
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66014831 eV

  energy without entropy =      -10.66014831  energy(sigma->0) =      -10.66014831


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




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


    POTLOK:  cpu time      0.0054: real time      0.0055
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time      0.3324: real time      0.3324
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0365: real time      0.0365
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      0.3835: real time      0.3835

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1572593E-02  (-0.4575802E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4529489 magnetization 

 Broyden mixing:
  rms(total) = 0.71633E-02    rms(broyden)= 0.71632E-02
  rms(prec ) = 0.13657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2017
  2.7469  1.9291  1.9291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70725344
  -Hartree energ DENC   =       -15.31996698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.98373080
  PAW double counting   =       871.35797492     -836.39705682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.92937285
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66172091 eV

  energy without entropy =      -10.66172091  energy(sigma->0) =      -10.66172091


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




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


    POTLOK:  cpu time      0.0054: real time      0.0054
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time      0.3975: real time      0.3976
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0382: real time      0.0382
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      0.4501: real time      0.4502

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.2654485E-03  (-0.2577044E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530701 magnetization 

 Broyden mixing:
  rms(total) = 0.56933E-02    rms(broyden)= 0.56933E-02
  rms(prec ) = 0.67451E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1698
  0.9531  2.9489  2.3887  2.3887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70725344
  -Hartree energ DENC   =       -15.36605793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97519674
  PAW double counting   =       872.68959063     -837.72608866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.96408042
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66198635 eV

  energy without entropy =      -10.66198635  energy(sigma->0) =      -10.66198635


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




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


    POTLOK:  cpu time      0.0061: real time      0.0061
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time      0.3296: real time      0.3297
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0375: real time      0.0375
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      0.3825: real time      0.3825

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.3665698E-04  (-0.4931562E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530497 magnetization 

 Broyden mixing:
  rms(total) = 0.10529E-02    rms(broyden)= 0.10529E-02
  rms(prec ) = 0.11089E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9078
  2.9495  2.4359  2.1403  1.0067  1.0067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70725344
  -Hartree energ DENC   =       -15.37752218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97444176
  PAW double counting   =       860.84490782     -825.88143505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97478224
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66202301 eV

  energy without entropy =      -10.66202301  energy(sigma->0) =      -10.66202301


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




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


    POTLOK:  cpu time      0.0055: real time      0.0055
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      0.3874: real time      0.3874
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3976: real time      0.3977

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.4769647E-06  (-0.6058741E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530497 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70725344
  -Hartree energ DENC   =       -15.37571888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97460202
  PAW double counting   =       862.14495046     -827.18112507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97278705
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66202253 eV

  energy without entropy =      -10.66202253  energy(sigma->0) =      -10.66202253


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3026       2 -83.3026
 
 
 
 E-fermi :   6.0367     XC(G=0):  -9.3400     alpha+bet :-11.8502

 val. band max:        5.7947466457   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4364685867   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.6417219410
 Fermi energy:         6.0367168189

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1312      2.00000
      2       5.7150      2.00000
      3       5.7705      2.00000
      4       5.7947      2.00000
      5       8.2905      0.00000
      6       8.2973      0.00000
      7       8.3202      0.00000
      8       9.0131      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3359      2.00000
      2       1.8697      2.00000
      3       4.9680      2.00000
      4       5.0143      2.00000
      5       7.7218      0.00000
      6       9.2211      0.00000
      7       9.2486      0.00000
      8      12.6029      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8153      2.00000
      2      -1.1541      2.00000
      3       4.5283      2.00000
      4       4.5793      2.00000
      5       7.2277      0.00000
      6       9.0465      0.00000
      7       9.0970      0.00000
      8      13.4416      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3397      2.00000
      2       1.8429      2.00000
      3       4.9868      2.00000
      4       5.0328      2.00000
      5       7.7545      0.00000
      6       9.2341      0.00000
      7       9.2535      0.00000
      8      12.5863      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0642      2.00000
      2       2.2210      2.00000
      3       3.8917      2.00000
      4       3.9147      2.00000
      5       6.9108      0.00000
      6       8.8742      0.00000
      7      11.4609      0.00000
      8      11.4750      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4406      2.00000
      2      -0.5929      2.00000
      3       2.2396      2.00000
      4       3.5820      2.00000
      5       7.2840      0.00000
      6      10.2339      0.00000
      7      11.4078      0.00000
      8      11.6400      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0997      2.00000
      2       0.2922      2.00000
      3       2.0245      2.00000
      4       4.4557      2.00000
      5       8.2063      0.00000
      6      10.5105      0.00000
      7      10.8310      0.00000
      8      11.8277      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8283      2.00000
      2      -1.1677      2.00000
      3       4.5489      2.00000
      4       4.5989      2.00000
      5       7.2644      0.00000
      6       9.0701      0.00000
      7       9.1089      0.00000
      8      13.4689      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4502      2.00000
      2      -0.5965      2.00000
      3       2.2498      2.00000
      4       3.5857      2.00000
      5       7.2888      0.00000
      6      10.2510      0.00000
      7      11.4501      0.00000
      8      11.6705      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.0418      2.00000
      2      -2.0404      2.00000
      3       2.9419      2.00000
      4       2.9650      2.00000
      5       6.4856      0.00000
      6       6.5132      0.00000
      7      15.7722      0.00000
      8      15.7840      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.3392      2.00000
      2       1.8611      2.00000
      3       4.9640      2.00000
      4       5.0340      2.00000
      5       7.7379      0.00000
      6       9.2342      0.00000
      7       9.2413      0.00000
      8      12.5982      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0567      2.00000
      2       2.2502      2.00000
      3       3.8529      2.00000
      4       3.9047      2.00000
      5       6.8774      0.00000
      6       8.8793      0.00000
      7      11.4381      0.00000
      8      11.5113      0.00000

 k-point    13 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.4305      2.00000
      2      -0.5879      2.00000
      3       2.2652      2.00000
      4       3.5384      2.00000
      5       7.2388      0.00000
      6      10.2104      0.00000
      7      11.4265      0.00000
      8      11.6390      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.1044      2.00000
      2       0.3169      2.00000
      3       2.0472      2.00000
      4       4.4091      2.00000
      5       8.1532      0.00000
      6      10.5121      0.00000
      7      10.8603      0.00000
      8      11.8315      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0549      2.00000
      2       2.2566      2.00000
      3       3.8682      2.00000
      4       3.8782      2.00000
      5       6.8700      0.00000
      6       8.8802      0.00000
      7      11.4459      0.00000
      8      11.5058      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3397      2.00000
      2       1.8245      2.00000
      3       5.0027      2.00000
      4       5.0376      2.00000
      5       7.7683      0.00000
      6       9.2366      0.00000
      7       9.2657      0.00000
      8      12.5807      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.1053      2.00000
      2       0.2968      2.00000
      3       2.0527      2.00000
      4       4.4302      2.00000
      5       8.1739      0.00000
      6      10.5005      0.00000
      7      10.8818      0.00000
      8      11.8408      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4276      2.00000
      2      -0.5859      2.00000
      3       2.2451      2.00000
      4       3.5572      2.00000
      5       7.2608      0.00000
      6      10.1526      0.00000
      7      11.4177      0.00000
      8      11.6170      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4359      2.00000
      2      -0.5968      2.00000
      3       2.2711      2.00000
      4       3.5554      2.00000
      5       7.2579      0.00000
      6      10.1670      0.00000
      7      11.4642      0.00000
      8      11.6479      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -4.1108      2.00000
      2       0.2875      2.00000
      3       2.0449      2.00000
      4       4.4567      2.00000
      5       8.2050      0.00000
      6      10.5054      0.00000
      7      10.8909      0.00000
      8      11.8578      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4462      2.00000
      2      -0.6175      2.00000
      3       2.2544      2.00000
      4       3.6058      2.00000
      5       7.3110      0.00000
      6      10.2101      0.00000
      7      11.4480      0.00000
      8      11.6792      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8737      2.00000
      2      -1.8570      2.00000
      3       1.9388      2.00000
      4       1.9478      2.00000
      5      10.0177      0.00000
      6      10.0408      0.00000
      7      10.7169      0.00000
      8      10.7408      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.1123      2.00000
      2       0.3139      2.00000
      3       2.0501      2.00000
      4       4.4206      2.00000
      5       8.1665      0.00000
      6      10.5185      0.00000
      7      10.8806      0.00000
      8      11.8566      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4379      2.00000
      2      -0.5970      2.00000
      3       2.2440      2.00000
      4       3.5884      2.00000
      5       7.2942      0.00000
      6      10.1318      0.00000
      7      11.4442      0.00000
      8      11.6362      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8705      2.00000
      2      -1.8642      2.00000
      3       1.9335      2.00000
      4       1.9523      2.00000
      5      10.0104      0.00000
      6      10.0707      0.00000
      7      10.7197      0.00000
      8      10.7639      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4492      2.00000
      2      -0.5888      2.00000
      3       2.2275      2.00000
      4       3.6055      2.00000
      5       7.3096      0.00000
      6      10.1966      0.00000
      7      11.4206      0.00000
      8      11.6374      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8297      2.00000
      2      -1.1504      2.00000
      3       4.5261      2.00000
      4       4.6016      2.00000
      5       7.2472      0.00000
      6       9.0701      0.00000
      7       9.0876      0.00000
      8      13.4549      0.00000

 k-point    28 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.4406      2.00000
      2      -0.5788      2.00000
      3       2.2629      2.00000
      4       3.5418      2.00000
      5       7.2427      0.00000
      6      10.2202      0.00000
      7      11.4459      0.00000
      8      11.6560      0.00000

 k-point    29 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.0253      2.00000
      2      -2.0085      2.00000
      3       2.8978      2.00000
      4       2.9467      2.00000
      5       6.4365      0.00000
      6       6.4966      0.00000
      7      15.7560      0.00000
      8      15.7805      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4365      2.00000
      2      -0.5839      2.00000
      3       2.2582      2.00000
      4       3.5550      2.00000
      5       7.2569      0.00000
      6      10.1600      0.00000
      7      11.4286      0.00000
      8      11.6472      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.1053      2.00000
      2       0.2838      2.00000
      3       2.0227      2.00000
      4       4.4752      2.00000
      5       8.2287      0.00000
      6      10.5134      0.00000
      7      10.8454      0.00000
      8      11.8457      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4354      2.00000
      2      -0.6130      2.00000
      3       2.2585      2.00000
      4       3.5881      2.00000
      5       7.2946      0.00000
      6      10.1378      0.00000
      7      11.4513      0.00000
      8      11.6619      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.8656      2.00000
      2      -1.8481      2.00000
      3       1.9353      2.00000
      4       1.9545      2.00000
      5       9.9561      0.00000
      6      10.0093      0.00000
      7      10.6515      0.00000
      8      10.6920      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.0210      2.00000
      2      -2.0016      2.00000
      3       2.9145      2.00000
      4       2.9154      2.00000
      5       6.4569      0.00000
      6       6.4607      0.00000
      7      15.7678      0.00000
      8      15.7680      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.4346      2.00000
      2      -0.6059      2.00000
      3       2.2701      2.00000
      4       3.5607      2.00000
      5       7.2661      0.00000
      6      10.1756      0.00000
      7      11.4822      0.00000
      8      11.6577      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.8241      2.00000
      2      -1.1876      2.00000
      3       4.5625      2.00000
      4       4.6034      2.00000
      5       7.2781      0.00000
      6       9.0748      0.00000
      7       9.1267      0.00000
      8      13.4823      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
 18.420  25.699  -0.000   0.000   0.000  -0.000   0.000   0.001
 25.699  35.859  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.000   4.179   0.000   0.000   7.788   0.000   0.000
  0.000   0.000   0.000   4.179   0.000   0.000   7.788   0.000
  0.000   0.000   0.000   0.000   4.179   0.000   0.000   7.788
 -0.000  -0.000   7.788   0.000   0.000  14.523   0.000   0.000
  0.000   0.000   0.000   7.788   0.000   0.000  14.523   0.000
  0.001   0.001   0.000   0.000   7.788   0.000   0.000  14.523
 total augmentation occupancy for first ion, spin component:            1
  5.656  -2.127   0.005   0.006  -0.000  -0.002  -0.002   0.001
 -2.127   0.894  -0.002  -0.003   0.000   0.001   0.001  -0.000
  0.005  -0.002   2.976  -0.001   0.007  -0.665   0.001  -0.003
  0.006  -0.003  -0.001   2.967   0.000   0.001  -0.662  -0.000
 -0.000   0.000   0.007   0.000   2.984  -0.003  -0.000  -0.668
 -0.002   0.001  -0.665   0.001  -0.003   0.158  -0.000   0.001
 -0.002   0.001   0.001  -0.662  -0.000  -0.000   0.157   0.000
  0.001  -0.000  -0.003  -0.000  -0.668   0.001   0.000   0.159


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


    CHARGE:  cpu time      0.0424: real time      0.0424
    FORLOC:  cpu time      0.0037: real time      0.0037
    FORNL :  cpu time      0.1010: real time      0.1010
    STRESS:  cpu time      0.3168: real time      0.3169
    FORCOR:  cpu time      0.0052: real time      0.0052
    FORHAR:  cpu time      0.0012: real time      0.0012
    MIXING:  cpu time      0.0047: real time      0.0047
    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     3.32643     3.32643     3.32643
  Ewald     -75.56774   -75.94596   -76.19366     0.29008    -0.09090    -0.05986
  Hartree     5.17755     5.10249     5.09675     0.01340    -0.01382    -0.03816
  E(xc)     -25.35872   -25.35703   -25.35415    -0.00120    -0.00055    -0.00078
  Local     -29.92996   -29.46542   -29.24644    -0.28642     0.11304     0.12476
  n-local    77.38511    77.32476    77.26367     0.05485    -0.00848     0.00349
  augment   -11.51422   -11.51116   -11.50933     0.00136    -0.00137     0.00063
  Kinetic    56.87502    56.92565    56.97119    -0.11962     0.05292    -0.00105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.39347     0.39976     0.35446    -0.04755     0.05084     0.02902
  in kB      15.57340    15.82240    14.02935    -1.88213     2.01234     1.14875
  external pressure =       15.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.02 kB
  total pressure  =     16.16 kB
  Total+kin.    17.586      16.099      14.809      -2.629       1.548       2.402

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.48
      direct lattice vectors                 reciprocal lattice vectors
     3.856764091  0.000000000  0.000000000     0.259284721 -0.151132295 -0.106030207
     1.944474850  3.335968778  0.000000000     0.000000000  0.299762997 -0.104914639
     1.928446910  1.101158037  3.146238103     0.000000000  0.000000000  0.317839899

  length of vectors
     3.856764091  3.861304201  3.851009051     0.318295369  0.317592405  0.317839899


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.163E+00 0.108E+00 0.515E-01   0.913E-01 -.831E-01 -.594E-01   0.185E-01 -.363E-01 -.382E-01   -.344E-04 0.388E-04 -.344E-04
   0.163E+00 -.108E+00 -.515E-01   -.913E-01 0.831E-01 0.594E-01   -.185E-01 0.363E-01 0.382E-01   0.362E-04 -.333E-04 0.334E-04
 -----------------------------------------------------------------------------------------------
   -.662E-05 -.176E-04 0.134E-05   0.000E+00 0.555E-16 -.278E-15   0.254E-05 0.906E-05 -.100E-05   0.187E-05 0.547E-05 -.104E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.76718      3.88330      2.75494        -0.053613     -0.011767     -0.046213
      0.96408      0.55529      0.39169         0.053611      0.011764      0.046213
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000003     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.66202253 eV

  energy  without entropy=      -10.66202253  energy(sigma->0) =      -10.66202253
 


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


    POTLOK:  cpu time      0.0113: real time      0.0113


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


           RANDOM_SEED =         344587620                0                0
           RANDOM_SEED =         344587620               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0007

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.662023  see above
  kinetic energy EKIN   =         0.038771
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.623252 eV

  maximum distance moved by ions :      0.63E-03

      MLFF:  cpu time      0.0012: real time      0.0018
    WAVPRE:  cpu time      0.0274: real time      0.0275
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0399: real time      0.0399
     LOOP+:  cpu time      5.2717: real time      5.2748


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




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


    POTLOK:  cpu time      0.0053: real time      0.0054
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3578: real time      0.3578
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0367: real time      0.0367
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4088: real time      0.4089

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.1269224E-03  (-0.1907135E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530650 magnetization 

 Broyden mixing:
  rms(total) = 0.15326E-02    rms(broyden)= 0.15326E-02
  rms(prec ) = 0.23523E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70676202
  -Hartree energ DENC   =       -15.37715648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97462989
  PAW double counting   =       862.25988595     -827.29602820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97385519
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66189609 eV

  energy without entropy =      -10.66189609  energy(sigma->0) =      -10.66189609


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




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


    POTLOK:  cpu time      0.0054: real time      0.0055
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      0.3759: real time      0.3760
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0376: real time      0.0376
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      0.4279: real time      0.4281

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.5955587E-05  (-0.5943750E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530608 magnetization 

 Broyden mixing:
  rms(total) = 0.66471E-03    rms(broyden)= 0.66470E-03
  rms(prec ) = 0.15238E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2325
  1.2325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70676202
  -Hartree energ DENC   =       -15.37691927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97465094
  PAW double counting   =       862.20163666     -827.23774574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97359991
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66190204 eV

  energy without entropy =      -10.66190204  energy(sigma->0) =      -10.66190204


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




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


    POTLOK:  cpu time      0.0062: real time      0.0062
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      0.3367: real time      0.3367
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3474: real time      0.3475

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.8431277E-07  (-0.6244509E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530608 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70676202
  -Hartree energ DENC   =       -15.37691035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97464579
  PAW double counting   =       862.30054769     -827.33665677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97358592
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66190196 eV

  energy without entropy =      -10.66190196  energy(sigma->0) =      -10.66190196


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3021       2 -83.3021
 
 
 
 E-fermi :   6.0374     XC(G=0):  -9.3397     alpha+bet :-11.8502

 val. band max:        5.7900927511   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4408132093   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.6507204583
 Fermi energy:         6.0373803358

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1311      2.00000
      2       5.7103      2.00000
      3       5.7803      2.00000
      4       5.7901      2.00000
      5       8.2847      0.00000
      6       8.2949      0.00000
      7       8.3283      0.00000
      8       9.0133      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3352      2.00000
      2       1.8639      2.00000
      3       4.9737      2.00000
      4       5.0146      2.00000
      5       7.7249      0.00000
      6       9.2149      0.00000
      7       9.2593      0.00000
      8      12.6003      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8113      2.00000
      2      -1.1625      2.00000
      3       4.5351      2.00000
      4       4.5767      2.00000
      5       7.2303      0.00000
      6       9.0390      0.00000
      7       9.1109      0.00000
      8      13.4455      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3406      2.00000
      2       1.8531      2.00000
      3       4.9784      2.00000
      4       5.0318      2.00000
      5       7.7495      0.00000
      6       9.2274      0.00000
      7       9.2524      0.00000
      8      12.5909      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0641      2.00000
      2       2.2211      2.00000
      3       3.8892      2.00000
      4       3.9173      2.00000
      5       6.9109      0.00000
      6       8.8745      0.00000
      7      11.4610      0.00000
      8      11.4753      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4378      2.00000
      2      -0.6016      2.00000
      3       2.2497      2.00000
      4       3.5787      2.00000
      5       7.2804      0.00000
      6      10.2386      0.00000
      7      11.4076      0.00000
      8      11.6505      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1006      2.00000
      2       0.2965      2.00000
      3       2.0242      2.00000
      4       4.4522      2.00000
      5       8.2031      0.00000
      6      10.5141      0.00000
      7      10.8299      0.00000
      8      11.8294      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8351      2.00000
      2      -1.1530      2.00000
      3       4.5416      2.00000
      4       4.5996      2.00000
      5       7.2605      0.00000
      6       9.0650      0.00000
      7       9.1033      0.00000
      8      13.4645      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4545      2.00000
      2      -0.5841      2.00000
      3       2.2435      2.00000
      4       3.5841      2.00000
      5       7.2865      0.00000
      6      10.2532      0.00000
      7      11.4484      0.00000
      8      11.6635      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.0457      2.00000
      2      -2.0363      2.00000
      3       2.9399      2.00000
      4       2.9673      2.00000
      5       6.4828      0.00000
      6       6.5166      0.00000
      7      15.7713      0.00000
      8      15.7851      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.3392      2.00000
      2       1.8613      2.00000
      3       4.9595      2.00000
      4       5.0386      2.00000
      5       7.7380      0.00000
      6       9.2229      0.00000
      7       9.2525      0.00000
      8      12.5990      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0566      2.00000
      2       2.2500      2.00000
      3       3.8568      2.00000
      4       3.9013      2.00000
      5       6.8777      0.00000
      6       8.8793      0.00000
      7      11.4381      0.00000
      8      11.5114      0.00000

 k-point    13 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.4280      2.00000
      2      -0.5943      2.00000
      3       2.2661      2.00000
      4       3.5417      2.00000
      5       7.2430      0.00000
      6      10.2068      0.00000
      7      11.4298      0.00000
      8      11.6388      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.1030      2.00000
      2       0.3115      2.00000
      3       2.0476      2.00000
      4       4.4141      2.00000
      5       8.1577      0.00000
      6      10.5076      0.00000
      7      10.8623      0.00000
      8      11.8296      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0549      2.00000
      2       2.2569      2.00000
      3       3.8637      2.00000
      4       3.8828      2.00000
      5       6.8701      0.00000
      6       8.8805      0.00000
      7      11.4462      0.00000
      8      11.5058      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3392      2.00000
      2       1.8203      2.00000
      3       5.0088      2.00000
      4       5.0359      2.00000
      5       7.7707      0.00000
      6       9.2325      0.00000
      7       9.2733      0.00000
      8      12.5796      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.1029      2.00000
      2       0.2871      2.00000
      3       2.0536      2.00000
      4       4.4388      2.00000
      5       8.1822      0.00000
      6      10.4922      0.00000
      7      10.8858      0.00000
      8      11.8371      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4252      2.00000
      2      -0.5911      2.00000
      3       2.2419      2.00000
      4       3.5633      2.00000
      5       7.2687      0.00000
      6      10.1453      0.00000
      7      11.4213      0.00000
      8      11.6130      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4401      2.00000
      2      -0.5857      2.00000
      3       2.2702      2.00000
      4       3.5497      2.00000
      5       7.2508      0.00000
      6      10.1742      0.00000
      7      11.4622      0.00000
      8      11.6457      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -4.1120      2.00000
      2       0.2930      2.00000
      3       2.0446      2.00000
      4       4.4520      2.00000
      5       8.2007      0.00000
      6      10.5100      0.00000
      7      10.8892      0.00000
      8      11.8602      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4443      2.00000
      2      -0.6221      2.00000
      3       2.2551      2.00000
      4       3.6082      2.00000
      5       7.3142      0.00000
      6      10.2075      0.00000
      7      11.4503      0.00000
      8      11.6792      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8809      2.00000
      2      -1.8496      2.00000
      3       1.9344      2.00000
      4       1.9525      2.00000
      5      10.0113      0.00000
      6      10.0481      0.00000
      7      10.7165      0.00000
      8      10.7410      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.1145      2.00000
      2       0.3239      2.00000
      3       2.0495      2.00000
      4       4.4121      2.00000
      5       8.1586      0.00000
      6      10.5269      0.00000
      7      10.8775      0.00000
      8      11.8606      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4422      2.00000
      2      -0.5848      2.00000
      3       2.2389      2.00000
      4       3.5858      2.00000
      5       7.2908      0.00000
      6      10.1352      0.00000
      7      11.4416      0.00000
      8      11.6312      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8694      2.00000
      2      -1.8652      2.00000
      3       1.9350      2.00000
      4       1.9512      2.00000
      5      10.0127      0.00000
      6      10.0687      0.00000
      7      10.7195      0.00000
      8      10.7645      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4493      2.00000
      2      -0.5875      2.00000
      3       2.2236      2.00000
      4       3.6084      2.00000
      5       7.3132      0.00000
      6      10.1933      0.00000
      7      11.4216      0.00000
      8      11.6333      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8297      2.00000
      2      -1.1500      2.00000
      3       4.5210      2.00000
      4       4.6068      2.00000
      5       7.2474      0.00000
      6       9.0671      0.00000
      7       9.0904      0.00000
      8      13.4556      0.00000

 k-point    28 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.4407      2.00000
      2      -0.5772      2.00000
      3       2.2574      2.00000
      4       3.5459      2.00000
      5       7.2474      0.00000
      6      10.2158      0.00000
      7      11.4429      0.00000
      8      11.6549      0.00000

 k-point    29 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.0199      2.00000
      2      -2.0138      2.00000
      3       2.9009      2.00000
      4       2.9439      2.00000
      5       6.4408      0.00000
      6       6.4928      0.00000
      7      15.7574      0.00000
      8      15.7794      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4362      2.00000
      2      -0.5859      2.00000
      3       2.2677      2.00000
      4       3.5483      2.00000
      5       7.2490      0.00000
      6      10.1685      0.00000
      7      11.4288      0.00000
      8      11.6547      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.1042      2.00000
      2       0.2798      2.00000
      3       2.0232      2.00000
      4       4.4789      2.00000
      5       8.2321      0.00000
      6      10.5100      0.00000
      7      10.8474      0.00000
      8      11.8443      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4331      2.00000
      2      -0.6201      2.00000
      3       2.2684      2.00000
      4       3.5840      2.00000
      5       7.2900      0.00000
      6      10.1429      0.00000
      7      11.4533      0.00000
      8      11.6700      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.8725      2.00000
      2      -1.8411      2.00000
      3       1.9350      2.00000
      4       1.9551      2.00000
      5       9.9581      0.00000
      6      10.0079      0.00000
      7      10.6519      0.00000
      8      10.6917      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.0305      2.00000
      2      -1.9918      2.00000
      3       2.9094      2.00000
      4       2.9206      2.00000
      5       6.4498      0.00000
      6       6.4685      0.00000
      7      15.7657      0.00000
      8      15.7702      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.4329      2.00000
      2      -0.6091      2.00000
      3       2.2653      2.00000
      4       3.5671      2.00000
      5       7.2742      0.00000
      6      10.1681      0.00000
      7      11.4824      0.00000
      8      11.6553      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.8211      2.00000
      2      -1.1938      2.00000
      3       4.5663      2.00000
      4       4.6027      2.00000
      5       7.2802      0.00000
      6       9.0734      0.00000
      7       9.1329      0.00000
      8      13.4854      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
 18.420  25.699   0.000   0.000   0.000   0.000   0.000   0.001
 25.699  35.859   0.000   0.000   0.000   0.000   0.000   0.001
  0.000   0.000   4.179   0.000   0.000   7.788   0.000   0.000
  0.000   0.000   0.000   4.179   0.000   0.000   7.788   0.000
  0.000   0.000   0.000   0.000   4.179   0.000   0.000   7.788
  0.000   0.000   7.788   0.000   0.000  14.522   0.000   0.000
  0.000   0.000   0.000   7.788   0.000   0.000  14.522   0.000
  0.001   0.001   0.000   0.000   7.788   0.000   0.000  14.523
 total augmentation occupancy for first ion, spin component:            1
  5.654  -2.126   0.012   0.006  -0.001  -0.004  -0.002   0.001
 -2.126   0.893  -0.006  -0.003   0.001   0.002   0.001  -0.000
  0.012  -0.006   2.969   0.003   0.007  -0.663  -0.001  -0.003
  0.006  -0.003   0.003   2.967  -0.000  -0.001  -0.662  -0.000
 -0.001   0.001   0.007  -0.000   2.990  -0.003  -0.000  -0.670
 -0.004   0.002  -0.663  -0.001  -0.003   0.157   0.000   0.001
 -0.002   0.001  -0.001  -0.662  -0.000   0.000   0.157   0.000
  0.001  -0.000  -0.003  -0.000  -0.670   0.001   0.000   0.159


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


    CHARGE:  cpu time      0.0439: real time      0.0439
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.1015: real time      0.1015
    STRESS:  cpu time      0.3156: real time      0.3156
    FORCOR:  cpu time      0.0053: real time      0.0053
    FORHAR:  cpu time      0.0012: real time      0.0012
    MIXING:  cpu time      0.0046: real time      0.0046
    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     3.32643     3.32643     3.32643
  Ewald     -75.33288   -76.17601   -76.19798     0.26903     0.07149    -0.07252
  Hartree     5.20420     5.07633     5.09637     0.01116     0.00471    -0.03956
  E(xc)     -25.36113   -25.35529   -25.35442    -0.00100    -0.00199    -0.00067
  Local     -30.17860   -29.22139   -29.24197    -0.26429    -0.05906     0.13807
  n-local    77.43408    77.27555    77.26203     0.05028     0.02567     0.00084
  augment   -11.51609   -11.50889   -11.50907     0.00155    -0.00281     0.00073
  Kinetic    56.84371    56.95639    56.97168    -0.11687     0.03119     0.00070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.41972     0.37312     0.35307    -0.05014     0.06920     0.02759
  in kB      16.61254    14.76805    13.97464    -1.98468     2.73876     1.09216
  external pressure =       15.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.02 kB
  total pressure  =     16.14 kB
  Total+kin.    16.634      17.814      13.976      -2.241       2.790       1.088

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.48
      direct lattice vectors                 reciprocal lattice vectors
     3.856764091  0.000000000  0.000000000     0.259284721 -0.151132295 -0.106030207
     1.944474850  3.335968778  0.000000000     0.000000000  0.299762997 -0.104914639
     1.928446910  1.101158037  3.146238103     0.000000000  0.000000000  0.317839899

  length of vectors
     3.856764091  3.861304201  3.851009051     0.318295369  0.317592405  0.317839899


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.170E+00 0.196E+00 0.526E-01   0.975E-01 -.169E+00 -.608E-01   0.223E-01 -.874E-01 -.390E-01   0.503E-04 -.685E-03 -.268E-04
   0.170E+00 -.196E+00 -.526E-01   -.975E-01 0.169E+00 0.608E-01   -.223E-01 0.874E-01 0.390E-01   -.503E-04 0.685E-03 0.266E-04
 -----------------------------------------------------------------------------------------------
   0.227E-06 -.140E-06 0.656E-06   0.000E+00 0.833E-16 -.236E-15   -.223E-05 -.146E-05 -.112E-05   -.370E-07 -.296E-06 -.249E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.76703      3.88512      2.75498        -0.049648     -0.061599     -0.047242
      0.96424      0.55347      0.39166         0.049646      0.061597      0.047241
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.66190196 eV

  energy  without entropy=      -10.66190196  energy(sigma->0) =      -10.66190196
 d Force =-0.1204206E-03[-0.212E-03,-0.292E-04]  d Energy =-0.1205742E-03 0.154E-06
 d Force =-0.4911719E-03[-0.649E-03,-0.334E-03]  d Ewald  =-0.4914203E-03 0.248E-06
 


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


    POTLOK:  cpu time      0.0114: real time      0.0114


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


           RANDOM_SEED =         344587620               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.661902  see above
  kinetic energy EKIN   =         0.038658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.07 K)
  nose potential ES     =        -0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.623244 eV

  maximum distance moved by ions :      0.63E-03

      MLFF:  cpu time      0.0013: real time      0.0018
 Prediction of Wavefunctions ALPHA= 0.998 BETA= 0.000
    WAVPRE:  cpu time      0.0442: real time      0.0442
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0395: real time      0.0395
     LOOP+:  cpu time      1.7674: real time      1.7691


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




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


    POTLOK:  cpu time      0.0053: real time      0.0053
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3142: real time      0.3142
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0366: real time      0.0366
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.3653: real time      0.3653

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.3013608E-03  (-0.3283645E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530609 magnetization 

 Broyden mixing:
  rms(total) = 0.11238E-03    rms(broyden)= 0.11238E-03
  rms(prec ) = 0.22347E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70595934
  -Hartree energ DENC   =       -15.37691345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97464423
  PAW double counting   =       862.53821300     -827.57428859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97305256
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66160068 eV

  energy without entropy =      -10.66160068  energy(sigma->0) =      -10.66160068


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




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


    POTLOK:  cpu time      0.0054: real time      0.0055
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.2986: real time      0.2986
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3088: real time      0.3088

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9859211E-07  (-0.7697046E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530609 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70595934
  -Hartree energ DENC   =       -15.37700765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97463476
  PAW double counting   =       862.49670417     -827.53280151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97315894
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66160078 eV

  energy without entropy =      -10.66160078  energy(sigma->0) =      -10.66160078


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3022       2 -83.3022
 
 
 
 E-fermi :   6.0379     XC(G=0):  -9.3397     alpha+bet :-11.8502

 val. band max:        5.8004785417   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4426757864   @ k =   0.0000   0.5000   0.5000
 fundamental gap:      0.6421972447
 Fermi energy:         6.0379025788

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1312      2.00000
      2       5.7015      2.00000
      3       5.7787      2.00000
      4       5.8005      2.00000
      5       8.2738      0.00000
      6       8.2973      0.00000
      7       8.3365      0.00000
      8       9.0133      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3348      2.00000
      2       1.8581      2.00000
      3       4.9748      2.00000
      4       5.0190      2.00000
      5       7.7277      0.00000
      6       9.2081      0.00000
      7       9.2705      0.00000
      8      12.5973      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8075      2.00000
      2      -1.1707      2.00000
      3       4.5379      2.00000
      4       4.5777      2.00000
      5       7.2326      0.00000
      6       9.0314      0.00000
      7       9.1246      0.00000
      8      13.4484      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3417      2.00000
      2       1.8627      2.00000
      3       4.9699      2.00000
      4       5.0307      2.00000
      5       7.7446      0.00000
      6       9.2202      0.00000
      7       9.2520      0.00000
      8      12.5949      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0642      2.00000
      2       2.2209      2.00000
      3       3.8867      2.00000
      4       3.9200      2.00000
      5       6.9108      0.00000
      6       8.8744      0.00000
      7      11.4609      0.00000
      8      11.4754      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4353      2.00000
      2      -0.6101      2.00000
      3       2.2592      2.00000
      4       3.5754      2.00000
      5       7.2767      0.00000
      6      10.2426      0.00000
      7      11.4074      0.00000
      8      11.6606      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1016      2.00000
      2       0.3004      2.00000
      3       2.0238      2.00000
      4       4.4488      2.00000
      5       8.1998      0.00000
      6      10.5175      0.00000
      7      10.8284      0.00000
      8      11.8308      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8418      2.00000
      2      -1.1390      2.00000
      3       4.5344      2.00000
      4       4.6002      2.00000
      5       7.2565      0.00000
      6       9.0588      0.00000
      7       9.0987      0.00000
      8      13.4595      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4588      2.00000
      2      -0.5723      2.00000
      3       2.2372      2.00000
      4       3.5824      2.00000
      5       7.2840      0.00000
      6      10.2548      0.00000
      7      11.4467      0.00000
      8      11.6567      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.0496      2.00000
      2      -2.0327      2.00000
      3       2.9378      2.00000
      4       2.9694      2.00000
      5       6.4798      0.00000
      6       6.5194      0.00000
      7      15.7703      0.00000
      8      15.7861      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.3393      2.00000
      2       1.8614      2.00000
      3       4.9525      2.00000
      4       5.0454      2.00000
      5       7.7378      0.00000
      6       9.2113      0.00000
      7       9.2640      0.00000
      8      12.5993      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0567      2.00000
      2       2.2496      2.00000
      3       3.8605      2.00000
      4       3.8979      2.00000
      5       6.8777      0.00000
      6       8.8791      0.00000
      7      11.4379      0.00000
      8      11.5114      0.00000

 k-point    13 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.4257      2.00000
      2      -0.6006      2.00000
      3       2.2668      2.00000
      4       3.5450      2.00000
      5       7.2468      0.00000
      6      10.2031      0.00000
      7      11.4324      0.00000
      8      11.6389      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.1019      2.00000
      2       0.3061      2.00000
      3       2.0478      2.00000
      4       4.4190      2.00000
      5       8.1618      0.00000
      6      10.5032      0.00000
      7      10.8639      0.00000
      8      11.8275      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0550      2.00000
      2       2.2569      2.00000
      3       3.8577      2.00000
      4       3.8885      2.00000
      5       6.8700      0.00000
      6       8.8806      0.00000
      7      11.4463      0.00000
      8      11.5058      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3388      2.00000
      2       1.8160      2.00000
      3       5.0074      2.00000
      4       5.0413      2.00000
      5       7.7728      0.00000
      6       9.2255      0.00000
      7       9.2836      0.00000
      8      12.5781      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.1008      2.00000
      2       0.2776      2.00000
      3       2.0542      2.00000
      4       4.4470      2.00000
      5       8.1900      0.00000
      6      10.4841      0.00000
      7      10.8893      0.00000
      8      11.8331      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4231      2.00000
      2      -0.5963      2.00000
      3       2.2386      2.00000
      4       3.5691      2.00000
      5       7.2761      0.00000
      6      10.1380      0.00000
      7      11.4246      0.00000
      8      11.6092      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4444      2.00000
      2      -0.5750      2.00000
      3       2.2693      2.00000
      4       3.5440      2.00000
      5       7.2436      0.00000
      6      10.1809      0.00000
      7      11.4601      0.00000
      8      11.6433      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -4.1134      2.00000
      2       0.2982      2.00000
      3       2.0443      2.00000
      4       4.4474      2.00000
      5       8.1962      0.00000
      6      10.5144      0.00000
      7      10.8870      0.00000
      8      11.8624      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4426      2.00000
      2      -0.6267      2.00000
      3       2.2556      2.00000
      4       3.6105      2.00000
      5       7.3170      0.00000
      6      10.2047      0.00000
      7      11.4520      0.00000
      8      11.6796      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8884      2.00000
      2      -1.8423      2.00000
      3       1.9299      2.00000
      4       1.9570      2.00000
      5      10.0037      0.00000
      6      10.0557      0.00000
      7      10.7161      0.00000
      8      10.7411      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.1168      2.00000
      2       0.3334      2.00000
      3       2.0489      2.00000
      4       4.4037      2.00000
      5       8.1507      0.00000
      6      10.5350      0.00000
      7      10.8740      0.00000
      8      11.8643      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4465      2.00000
      2      -0.5733      2.00000
      3       2.2339      2.00000
      4       3.5831      2.00000
      5       7.2871      0.00000
      6      10.1382      0.00000
      7      11.4389      0.00000
      8      11.6264      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8743      2.00000
      2      -1.8605      2.00000
      3       1.9353      2.00000
      4       1.9509      2.00000
      5      10.0135      0.00000
      6      10.0671      0.00000
      7      10.7194      0.00000
      8      10.7652      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4496      2.00000
      2      -0.5864      2.00000
      3       2.2196      2.00000
      4       3.6113      2.00000
      5       7.3163      0.00000
      6      10.1898      0.00000
      7      11.4221      0.00000
      8      11.6298      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8299      2.00000
      2      -1.1498      2.00000
      3       4.5139      2.00000
      4       4.6138      2.00000
      5       7.2472      0.00000
      6       9.0552      0.00000
      7       9.1021      0.00000
      8      13.4555      0.00000

 k-point    28 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.4411      2.00000
      2      -0.5758      2.00000
      3       2.2519      2.00000
      4       3.5499      2.00000
      5       7.2516      0.00000
      6      10.2111      0.00000
      7      11.4396      0.00000
      8      11.6540      0.00000

 k-point    29 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.0191      2.00000
      2      -2.0149      2.00000
      3       2.9038      2.00000
      4       2.9411      2.00000
      5       6.4447      0.00000
      6       6.4887      0.00000
      7      15.7587      0.00000
      8      15.7784      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4362      2.00000
      2      -0.5880      2.00000
      3       2.2767      2.00000
      4       3.5416      2.00000
      5       7.2412      0.00000
      6      10.1762      0.00000
      7      11.4288      0.00000
      8      11.6620      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.1034      2.00000
      2       0.2759      2.00000
      3       2.0234      2.00000
      4       4.4824      2.00000
      5       8.2350      0.00000
      6      10.5068      0.00000
      7      10.8488      0.00000
      8      11.8426      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4312      2.00000
      2      -0.6270      2.00000
      3       2.2779      2.00000
      4       3.5798      2.00000
      5       7.2852      0.00000
      6      10.1475      0.00000
      7      11.4548      0.00000
      8      11.6780      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.8802      2.00000
      2      -1.8335      2.00000
      3       1.9325      2.00000
      4       1.9576      2.00000
      5       9.9566      0.00000
      6      10.0093      0.00000
      7      10.6521      0.00000
      8      10.6915      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.0398      2.00000
      2      -1.9825      2.00000
      3       2.9043      2.00000
      4       2.9255      2.00000
      5       6.4427      0.00000
      6       6.4756      0.00000
      7      15.7633      0.00000
      8      15.7725      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.4314      2.00000
      2      -0.6123      2.00000
      3       2.2604      2.00000
      4       3.5731      2.00000
      5       7.2817      0.00000
      6      10.1606      0.00000
      7      11.4821      0.00000
      8      11.6531      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.8183      2.00000
      2      -1.1999      2.00000
      3       4.5645      2.00000
      4       4.6072      2.00000
      5       7.2819      0.00000
      6       9.0682      0.00000
      7       9.1426      0.00000
      8      13.4876      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
 18.420  25.699   0.000   0.000   0.000   0.000   0.000   0.001
 25.699  35.859   0.000   0.000   0.000   0.000   0.000   0.001
  0.000   0.000   4.179   0.000   0.000   7.788   0.000   0.000
  0.000   0.000   0.000   4.179   0.000   0.000   7.788   0.000
  0.000   0.000   0.000   0.000   4.179   0.000   0.000   7.788
  0.000   0.000   7.788   0.000   0.000  14.522   0.000   0.000
  0.000   0.000   0.000   7.788   0.000   0.000  14.522   0.000
  0.001   0.001   0.000   0.000   7.788   0.000   0.000  14.523
 total augmentation occupancy for first ion, spin component:            1
  5.655  -2.126   0.020   0.006  -0.002  -0.007  -0.002   0.001
 -2.126   0.894  -0.010  -0.003   0.001   0.003   0.001  -0.000
  0.020  -0.010   2.962   0.008   0.006  -0.661  -0.002  -0.003
  0.006  -0.003   0.008   2.967  -0.000  -0.002  -0.662   0.000
 -0.002   0.001   0.006  -0.000   2.997  -0.003   0.000  -0.672
 -0.007   0.003  -0.661  -0.002  -0.003   0.157   0.001   0.001
 -0.002   0.001  -0.002  -0.662   0.000   0.001   0.157  -0.000
  0.001  -0.000  -0.003   0.000  -0.672   0.001  -0.000   0.160


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


    CHARGE:  cpu time      0.0399: real time      0.0399
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.1020: real time      0.1020
    STRESS:  cpu time      0.3178: real time      0.3178
    FORCOR:  cpu time      0.0052: real time      0.0052
    FORHAR:  cpu time      0.0012: real time      0.0012
    MIXING:  cpu time      0.0046: real time      0.0046
    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     3.32643     3.32643     3.32643
  Ewald     -75.09876   -76.40553   -76.20177     0.24746     0.23273    -0.08568
  Hartree     5.23014     5.05093     5.09613     0.00891     0.02268    -0.04098
  E(xc)     -25.36312   -25.35338   -25.35441    -0.00082    -0.00334    -0.00056
  Local     -30.42317   -28.98185   -29.23861    -0.24199    -0.22748     0.15168
  n-local    77.48261    77.22926    77.26171     0.04577     0.05845    -0.00184
  augment   -11.51837   -11.50680   -11.50910     0.00175    -0.00432     0.00085
  Kinetic    56.81376    56.98659    56.97234    -0.11413     0.01019     0.00245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.44950     0.34565     0.35272    -0.05305     0.08891     0.02593
  in kB      17.79123    13.68077    13.96065    -2.09983     3.51901     1.02630
  external pressure =       15.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.02 kB
  total pressure  =     16.16 kB
  Total+kin.    17.814      16.709      13.961      -2.363       3.564       1.022

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.48
      direct lattice vectors                 reciprocal lattice vectors
     3.856764091  0.000000000  0.000000000     0.259284721 -0.151132295 -0.106030207
     1.944474850  3.335968778  0.000000000     0.000000000  0.299762997 -0.104914639
     1.928446910  1.101158037  3.146238103     0.000000000  0.000000000  0.317839899

  length of vectors
     3.856764091  3.861304201  3.851009051     0.318295369  0.317592405  0.317839899


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.176E+00 0.277E+00 0.543E-01   0.104E+00 -.254E+00 -.626E-01   0.261E-01 -.134E+00 -.401E-01   -.246E-04 0.662E-03 0.155E-04
   0.176E+00 -.277E+00 -.543E-01   -.104E+00 0.254E+00 0.626E-01   -.261E-01 0.134E+00 0.401E-01   0.250E-04 -.660E-03 -.158E-04
 -----------------------------------------------------------------------------------------------
   -.233E-05 -.507E-05 -.284E-06   0.278E-16 0.555E-16 -.222E-15   0.551E-07 0.162E-05 -.308E-06   0.360E-06 0.163E-05 -.293E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.76687      3.88693      2.75500        -0.045466     -0.111160     -0.048416
      0.96439      0.55166      0.39164         0.045464      0.111158      0.048415
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.66160078 eV

  energy  without entropy=      -10.66160078  energy(sigma->0) =      -10.66160078
 d Force =-0.3007208E-03[-0.391E-03,-0.210E-03]  d Energy =-0.3011779E-03 0.457E-06
 d Force =-0.8024363E-03[-0.958E-03,-0.647E-03]  d Ewald  =-0.8026831E-03 0.247E-06
 


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


    POTLOK:  cpu time      0.0114: real time      0.0114


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


           RANDOM_SEED =         344587620               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.661601  see above
  kinetic energy EKIN   =         0.038361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.77 K)
  nose potential ES     =        -0.000003
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.623243 eV

  maximum distance moved by ions :      0.62E-03

      MLFF:  cpu time      0.0011: real time      0.0017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0400: real time      0.0401
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0401: real time      0.0402
     LOOP+:  cpu time      1.2520: real time      1.2535


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




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


    POTLOK:  cpu time      0.0055: real time      0.0055
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3331: real time      0.3331
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0381: real time      0.0381
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      0.3861: real time      0.3861

 eigenvalue-minimisations  :   632
 total energy-change (2. order) : 0.4775819E-03  (-0.3437858E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530679 magnetization 

 Broyden mixing:
  rms(total) = 0.98773E-04    rms(broyden)= 0.98772E-04
  rms(prec ) = 0.20235E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70485381
  -Hartree energ DENC   =       -15.37737861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97461318
  PAW double counting   =       862.48930697     -827.52544069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97291685
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66112310 eV

  energy without entropy =      -10.66112310  energy(sigma->0) =      -10.66112310


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




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


    POTLOK:  cpu time      0.0063: real time      0.0064
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3106: real time      0.3106
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3217: real time      0.3218

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1909777E-06  (-0.1872936E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530679 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70485381
  -Hartree energ DENC   =       -15.37740711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97461346
  PAW double counting   =       862.46536130     -827.50150381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97295422
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66112329 eV

  energy without entropy =      -10.66112329  energy(sigma->0) =      -10.66112329


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3022       2 -83.3022
 
 
 
 E-fermi :   6.0385     XC(G=0):  -9.3397     alpha+bet :-11.8502

 val. band max:        5.8175050531   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4353129329   @ k =   0.0000   0.5000   0.5000
 fundamental gap:      0.6178078798
 Fermi energy:         6.0384668571

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1313      2.00000
      2       5.6906      2.00000
      3       5.7729      2.00000
      4       5.8175      2.00000
      5       8.2625      0.00000
      6       8.2999      0.00000
      7       8.3448      0.00000
      8       9.0132      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3343      2.00000
      2       1.8521      2.00000
      3       4.9725      2.00000
      4       5.0270      2.00000
      5       7.7306      0.00000
      6       9.2010      0.00000
      7       9.2821      0.00000
      8      12.5941      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8037      2.00000
      2      -1.1793      2.00000
      3       4.5366      2.00000
      4       4.5830      2.00000
      5       7.2349      0.00000
      6       9.0236      0.00000
      7       9.1388      0.00000
      8      13.4513      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3427      2.00000
      2       1.8727      2.00000
      3       4.9611      2.00000
      4       5.0298      2.00000
      5       7.7395      0.00000
      6       9.2126      0.00000
      7       9.2517      0.00000
      8      12.5991      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0643      2.00000
      2       2.2205      2.00000
      3       3.8842      2.00000
      4       3.9229      2.00000
      5       6.9106      0.00000
      6       8.8743      0.00000
      7      11.4607      0.00000
      8      11.4756      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4327      2.00000
      2      -0.6188      2.00000
      3       2.2690      2.00000
      4       3.5721      2.00000
      5       7.2729      0.00000
      6      10.2465      0.00000
      7      11.4075      0.00000
      8      11.6709      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1027      2.00000
      2       0.3044      2.00000
      3       2.0235      2.00000
      4       4.4453      2.00000
      5       8.1964      0.00000
      6      10.5208      0.00000
      7      10.8269      0.00000
      8      11.8322      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8486      2.00000
      2      -1.1246      2.00000
      3       4.5269      2.00000
      4       4.6008      2.00000
      5       7.2524      0.00000
      6       9.0514      0.00000
      7       9.0951      0.00000
      8      13.4543      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4632      2.00000
      2      -0.5601      2.00000
      3       2.2307      2.00000
      4       3.5807      2.00000
      5       7.2814      0.00000
      6      10.2563      0.00000
      7      11.4449      0.00000
      8      11.6498      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.0535      2.00000
      2      -2.0289      2.00000
      3       2.9357      2.00000
      4       2.9717      2.00000
      5       6.4768      0.00000
      6       6.5222      0.00000
      7      15.7696      0.00000
      8      15.7871      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.3394      2.00000
      2       1.8615      2.00000
      3       4.9438      2.00000
      4       5.0541      2.00000
      5       7.7376      0.00000
      6       9.1996      0.00000
      7       9.2756      0.00000
      8      12.5995      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0568      2.00000
      2       2.2490      2.00000
      3       3.8645      2.00000
      4       3.8944      2.00000
      5       6.8777      0.00000
      6       8.8788      0.00000
      7      11.4377      0.00000
      8      11.5115      0.00000

 k-point    13 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.4234      2.00000
      2      -0.6071      2.00000
      3       2.2674      2.00000
      4       3.5484      2.00000
      5       7.2506      0.00000
      6      10.1992      0.00000
      7      11.4347      0.00000
      8      11.6394      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.1008      2.00000
      2       0.3006      2.00000
      3       2.0479      2.00000
      4       4.4241      2.00000
      5       8.1660      0.00000
      6      10.4988      0.00000
      7      10.8652      0.00000
      8      11.8253      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0551      2.00000
      2       2.2570      2.00000
      3       3.8513      2.00000
      4       3.8947      2.00000
      5       6.8697      0.00000
      6       8.8807      0.00000
      7      11.4465      0.00000
      8      11.5058      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3385      2.00000
      2       1.8117      2.00000
      3       5.0016      2.00000
      4       5.0512      2.00000
      5       7.7748      0.00000
      6       9.2175      0.00000
      7       9.2950      0.00000
      8      12.5763      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0987      2.00000
      2       0.2678      2.00000
      3       2.0549      2.00000
      4       4.4555      2.00000
      5       8.1979      0.00000
      6      10.4760      0.00000
      7      10.8927      0.00000
      8      11.8291      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4209      2.00000
      2      -0.6016      2.00000
      3       2.2353      2.00000
      4       3.5752      2.00000
      5       7.2836      0.00000
      6      10.1305      0.00000
      7      11.4278      0.00000
      8      11.6055      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4488      2.00000
      2      -0.5640      2.00000
      3       2.2683      2.00000
      4       3.5382      2.00000
      5       7.2363      0.00000
      6      10.1877      0.00000
      7      11.4579      0.00000
      8      11.6409      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -4.1148      2.00000
      2       0.3035      2.00000
      3       2.0440      2.00000
      4       4.4426      2.00000
      5       8.1916      0.00000
      6      10.5188      0.00000
      7      10.8848      0.00000
      8      11.8645      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4409      2.00000
      2      -0.6315      2.00000
      3       2.2560      2.00000
      4       3.6131      2.00000
      5       7.3197      0.00000
      6      10.2019      0.00000
      7      11.4533      0.00000
      8      11.6803      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8962      2.00000
      2      -1.8346      2.00000
      3       1.9252      2.00000
      4       1.9617      2.00000
      5       9.9955      0.00000
      6      10.0636      0.00000
      7      10.7159      0.00000
      8      10.7412      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.1192      2.00000
      2       0.3431      2.00000
      3       2.0482      2.00000
      4       4.3950      2.00000
      5       8.1427      0.00000
      6      10.5432      0.00000
      7      10.8706      0.00000
      8      11.8679      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4509      2.00000
      2      -0.5613      2.00000
      3       2.2288      2.00000
      4       3.5804      2.00000
      5       7.2833      0.00000
      6      10.1411      0.00000
      7      11.4360      0.00000
      8      11.6217      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8795      2.00000
      2      -1.8557      2.00000
      3       1.9346      2.00000
      4       1.9519      2.00000
      5      10.0132      0.00000
      6      10.0663      0.00000
      7      10.7195      0.00000
      8      10.7660      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4499      2.00000
      2      -0.5853      2.00000
      3       2.2155      2.00000
      4       3.6143      2.00000
      5       7.3194      0.00000
      6      10.1862      0.00000
      7      11.4220      0.00000
      8      11.6267      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8301      2.00000
      2      -1.1496      2.00000
      3       4.5053      2.00000
      4       4.6225      2.00000
      5       7.2470      0.00000
      6       9.0421      0.00000
      7       9.1149      0.00000
      8      13.4552      0.00000

 k-point    28 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.4414      2.00000
      2      -0.5744      2.00000
      3       2.2462      2.00000
      4       3.5542      2.00000
      5       7.2560      0.00000
      6      10.2063      0.00000
      7      11.4357      0.00000
      8      11.6536      0.00000

 k-point    29 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.0246      2.00000
      2      -2.0097      2.00000
      3       2.9070      2.00000
      4       2.9382      2.00000
      5       6.4486      0.00000
      6       6.4846      0.00000
      7      15.7601      0.00000
      8      15.7774      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4362      2.00000
      2      -0.5902      2.00000
      3       2.2860      2.00000
      4       3.5348      2.00000
      5       7.2331      0.00000
      6      10.1840      0.00000
      7      11.4290      0.00000
      8      11.6695      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.1026      2.00000
      2       0.2718      2.00000
      3       2.0235      2.00000
      4       4.4862      2.00000
      5       8.2379      0.00000
      6      10.5037      0.00000
      7      10.8500      0.00000
      8      11.8409      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4292      2.00000
      2      -0.6341      2.00000
      3       2.2876      2.00000
      4       3.5756      2.00000
      5       7.2803      0.00000
      6      10.1520      0.00000
      7      11.4566      0.00000
      8      11.6863      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.8883      2.00000
      2      -1.8255      2.00000
      3       1.9287      2.00000
      4       1.9613      2.00000
      5       9.9523      0.00000
      6      10.0133      0.00000
      7      10.6523      0.00000
      8      10.6913      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.0494      2.00000
      2      -1.9730      2.00000
      3       2.8991      2.00000
      4       2.9306      2.00000
      5       6.4353      0.00000
      6       6.4829      0.00000
      7      15.7610      0.00000
      8      15.7748      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.4300      2.00000
      2      -0.6156      2.00000
      3       2.2554      2.00000
      4       3.5795      2.00000
      5       7.2894      0.00000
      6      10.1529      0.00000
      7      11.4815      0.00000
      8      11.6512      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.8155      2.00000
      2      -1.2062      2.00000
      3       4.5590      2.00000
      4       4.6157      2.00000
      5       7.2835      0.00000
      6       9.0608      0.00000
      7       9.1546      0.00000
      8      13.4897      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
 18.420  25.699   0.000   0.000   0.000   0.001   0.000   0.001
 25.699  35.859   0.000   0.000   0.000   0.001   0.000   0.001
  0.000   0.000   4.179   0.000   0.000   7.788   0.000   0.000
  0.000   0.000   0.000   4.179   0.000   0.000   7.788   0.000
  0.000   0.000   0.000   0.000   4.179   0.000   0.000   7.788
  0.001   0.001   7.788   0.000   0.000  14.522   0.000   0.000
  0.000   0.000   0.000   7.788   0.000   0.000  14.522   0.000
  0.001   0.001   0.000   0.000   7.788   0.000   0.000  14.523
 total augmentation occupancy for first ion, spin component:            1
  5.655  -2.126   0.027   0.006  -0.002  -0.009  -0.002   0.001
 -2.126   0.894  -0.014  -0.003   0.001   0.004   0.001  -0.000
  0.027  -0.014   2.956   0.012   0.005  -0.659  -0.004  -0.002
  0.006  -0.003   0.012   2.967  -0.001  -0.004  -0.662   0.000
 -0.002   0.001   0.005  -0.001   3.003  -0.002   0.000  -0.674
 -0.009   0.004  -0.659  -0.004  -0.002   0.156   0.001   0.001
 -0.002   0.001  -0.004  -0.662   0.000   0.001   0.157  -0.000
  0.001  -0.000  -0.002   0.000  -0.674   0.001  -0.000   0.160


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


    CHARGE:  cpu time      0.0426: real time      0.0427
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.1015: real time      0.1015
    STRESS:  cpu time      0.3155: real time      0.3155
    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     3.32643     3.32643     3.32643
  Ewald     -74.86595   -76.63400   -76.20501     0.22540     0.39247    -0.09932
  Hartree     5.25661     5.02488     5.09589     0.00656     0.04102    -0.04248
  E(xc)     -25.36525   -25.35145   -25.35444    -0.00062    -0.00473    -0.00044
  Local     -30.66954   -28.74005   -29.23570    -0.21894    -0.39657     0.16595
  n-local    77.53154    77.18233    77.26132     0.04110     0.09136    -0.00467
  augment   -11.52051   -11.50475   -11.50909     0.00195    -0.00575     0.00097
  Kinetic    56.78280    57.01781    56.97288    -0.11125    -0.01146     0.00431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.47614     0.32120     0.35228    -0.05580     0.10634     0.02431
  in kB      18.84544    12.71287    13.94320    -2.20871     4.20876     0.96235
  external pressure =       15.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.01 kB
  total pressure  =     16.17 kB
  Total+kin.    18.869      15.710      13.944      -2.477       4.246       0.959

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.48
      direct lattice vectors                 reciprocal lattice vectors
     3.856764091  0.000000000  0.000000000     0.259284721 -0.151132295 -0.106030207
     1.944474850  3.335968778  0.000000000     0.000000000  0.299762997 -0.104914639
     1.928446910  1.101158037  3.146238103     0.000000000  0.000000000  0.317839899

  length of vectors
     3.856764091  3.861304201  3.851009051     0.318295369  0.317592405  0.317839899


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.182E+00 0.362E+00 0.565E-01   0.111E+00 -.338E+00 -.648E-01   0.303E-01 -.184E+00 -.415E-01   0.498E-04 -.293E-03 -.187E-05
   0.182E+00 -.362E+00 -.565E-01   -.111E+00 0.338E+00 0.648E-01   -.303E-01 0.184E+00 0.415E-01   -.507E-04 0.292E-03 0.909E-06
 -----------------------------------------------------------------------------------------------
   -.136E-05 0.266E-05 0.368E-05   0.555E-16 0.000E+00 -.264E-15   -.366E-06 -.341E-05 -.385E-05   -.969E-06 -.626E-06 -.958E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.76671      3.88874      2.75502        -0.041100     -0.160099     -0.049752
      0.96455      0.54986      0.39161         0.041097      0.160098      0.049751
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.66112329 eV

  energy  without entropy=      -10.66112329  energy(sigma->0) =      -10.66112329
 d Force =-0.4773814E-03[-0.566E-03,-0.388E-03]  d Energy =-0.4774895E-03 0.108E-06
 d Force =-0.1105290E-02[-0.126E-02,-0.953E-03]  d Ewald  =-0.1105533E-02 0.243E-06
 


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


    POTLOK:  cpu time      0.0113: real time      0.0113


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


           RANDOM_SEED =         344587620               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.661123  see above
  kinetic energy EKIN   =         0.037897
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.18 K)
  nose potential ES     =        -0.000017
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.623243 eV

  maximum distance moved by ions :      0.62E-03

      MLFF:  cpu time      0.0012: real time      0.0019
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0398: real time      0.0399
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0397: real time      0.0397
     LOOP+:  cpu time      1.2853: real time      1.2869


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




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


    POTLOK:  cpu time      0.0052: real time      0.0053
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3600: real time      0.3600
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0383: real time      0.0384
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4126: real time      0.4128

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.6536766E-03  (-0.1837279E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530762 magnetization 

 Broyden mixing:
  rms(total) = 0.14592E-02    rms(broyden)= 0.14591E-02
  rms(prec ) = 0.22892E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70345630
  -Hartree energ DENC   =       -15.37772720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97461486
  PAW double counting   =       862.46583185     -827.50197639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97253411
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66046943 eV

  energy without entropy =      -10.66046943  energy(sigma->0) =      -10.66046943


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




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


    POTLOK:  cpu time      0.0055: real time      0.0056
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      0.3760: real time      0.3761
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0373: real time      0.0373
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      0.4283: real time      0.4285

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.5599474E-05  (-0.5542610E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530705 magnetization 

 Broyden mixing:
  rms(total) = 0.63715E-03    rms(broyden)= 0.63714E-03
  rms(prec ) = 0.14926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2333
  1.2333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70345630
  -Hartree energ DENC   =       -15.37761358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97462457
  PAW double counting   =       862.35376503     -827.38990865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97242368
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66047503 eV

  energy without entropy =      -10.66047503  energy(sigma->0) =      -10.66047503


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




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0056: real time      0.0056
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3234: real time      0.3235
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3338: real time      0.3339

 eigenvalue-minimisations  :   584
 total energy-change (2. order) : 0.5353494E-07  (-0.6207309E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4530705 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.32642593
  Ewald energy   TEWEN  =      -227.70345630
  -Hartree energ DENC   =       -15.37764313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97461518
  PAW double counting   =       862.42393054     -827.46009466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97246439
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66047497 eV

  energy without entropy =      -10.66047497  energy(sigma->0) =      -10.66047497


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3023       2 -83.3023
 
 
 
 E-fermi :   6.1169     XC(G=0):  -9.3397     alpha+bet :-11.8502

 val. band max:        5.8354329649   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.4280577930   @ k =   0.0000   0.5000   0.5000
 fundamental gap:      0.5926248281
 Fermi energy:         6.1168590516

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1314      2.00000
      2       5.6787      2.00000
      3       5.7670      2.00000
      4       5.8354      2.00000
      5       8.2513      0.00000
      6       8.3024      0.00000
      7       8.3531      0.00000
      8       9.0131      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3339      2.00000
      2       1.8461      2.00000
      3       4.9683      2.00000
      4       5.0369      2.00000
      5       7.7334      0.00000
      6       9.1939      0.00000
      7       9.2937      0.00000
      8      12.5908      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7999      2.00000
      2      -1.1877      2.00000
      3       4.5327      2.00000
      4       4.5909      2.00000
      5       7.2372      0.00000
      6       9.0157      0.00000
      7       9.1528      0.00000
      8      13.4541      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3438      2.00000
      2       1.8825      2.00000
      3       4.9523      2.00000
      4       5.0288      2.00000
      5       7.7344      0.00000
      6       9.2049      0.00000
      7       9.2517      0.00000
      8      12.6030      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0644      2.00000
      2       2.2199      2.00000
      3       3.8817      2.00000
      4       3.9259      2.00000
      5       6.9104      0.00000
      6       8.8741      0.00000
      7      11.4605      0.00000
      8      11.4759      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4302      2.00000
      2      -0.6275      2.00000
      3       2.2787      2.00000
      4       3.5688      2.00000
      5       7.2691      0.00000
      6      10.2500      0.00000
      7      11.4077      0.00000
      8      11.6811      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1038      2.00000
      2       0.3082      2.00000
      3       2.0231      2.00000
      4       4.4419      2.00000
      5       8.1931      0.00000
      6      10.5240      0.00000
      7      10.8253      0.00000
      8      11.8334      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8553      2.00000
      2      -1.1105      2.00000
      3       4.5195      2.00000
      4       4.6014      2.00000
      5       7.2483      0.00000
      6       9.0434      0.00000
      7       9.0924      0.00000
      8      13.4491      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4676      2.00000
      2      -0.5481      2.00000
      3       2.2243      2.00000
      4       3.5790      2.00000
      5       7.2789      0.00000
      6      10.2575      0.00000
      7      11.4432      0.00000
      8      11.6431      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.0574      2.00000
      2      -2.0254      2.00000
      3       2.9336      2.00000
      4       2.9740      2.00000
      5       6.4738      0.00000
      6       6.5249      0.00000
      7      15.7689      0.00000
      8      15.7882      0.00000

 k-point    11 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.3395      2.00000
      2       1.8614      2.00000
      3       4.9343      2.00000
      4       5.0637      2.00000
      5       7.7373      0.00000
      6       9.1880      0.00000
      7       9.2871      0.00000
      8      12.5995      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0569      2.00000
      2       2.2483      2.00000
      3       3.8684      2.00000
      4       3.8912      2.00000
      5       6.8776      0.00000
      6       8.8785      0.00000
      7      11.4374      0.00000
      8      11.5116      0.00000

 k-point    13 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.4212      2.00000
      2      -0.6135      2.00000
      3       2.2679      2.00000
      4       3.5519      2.00000
      5       7.2543      0.00000
      6      10.1953      0.00000
      7      11.4366      0.00000
      8      11.6402      0.00000

 k-point    14 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -4.0997      2.00000
      2       0.2951      2.00000
      3       2.0480      2.00000
      4       4.4293      2.00000
      5       8.1699      0.00000
      6      10.4945      0.00000
      7      10.8665      0.00000
      8      11.8232      0.00000

 k-point    15 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0552      2.00000
      2       2.2570      2.00000
      3       3.8449      2.00000
      4       3.9009      2.00000
      5       6.8694      0.00000
      6       8.8809      0.00000
      7      11.4467      0.00000
      8      11.5059      0.00000

 k-point    16 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3383      2.00000
      2       1.8074      2.00000
      3       4.9944      2.00000
      4       5.0625      2.00000
      5       7.7768      0.00000
      6       9.2091      0.00000
      7       9.3066      0.00000
      8      12.5746      0.00000

 k-point    17 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0966      2.00000
      2       0.2582      2.00000
      3       2.0555      2.00000
      4       4.4638      2.00000
      5       8.2056      0.00000
      6      10.4680      0.00000
      7      10.8960      0.00000
      8      11.8251      0.00000

 k-point    18 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4189      2.00000
      2      -0.6068      2.00000
      3       2.2320      2.00000
      4       3.5811      2.00000
      5       7.2909      0.00000
      6      10.1231      0.00000
      7      11.4309      0.00000
      8      11.6019      0.00000

 k-point    19 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4531      2.00000
      2      -0.5532      2.00000
      3       2.2673      2.00000
      4       3.5324      2.00000
      5       7.2292      0.00000
      6      10.1943      0.00000
      7      11.4558      0.00000
      8      11.6386      0.00000

 k-point    20 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -4.1162      2.00000
      2       0.3088      2.00000
      3       2.0436      2.00000
      4       4.4379      2.00000
      5       8.1870      0.00000
      6      10.5231      0.00000
      7      10.8825      0.00000
      8      11.8666      0.00000

 k-point    21 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.4394      2.00000
      2      -0.6361      2.00000
      3       2.2563      2.00000
      4       3.6157      2.00000
      5       7.3223      0.00000
      6      10.1990      0.00000
      7      11.4541      0.00000
      8      11.6815      0.00000

 k-point    22 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.9040      2.00000
      2      -1.8271      2.00000
      3       1.9205      2.00000
      4       1.9663      2.00000
      5       9.9873      0.00000
      6      10.0714      0.00000
      7      10.7158      0.00000
      8      10.7413      0.00000

 k-point    23 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.1215      2.00000
      2       0.3527      2.00000
      3       2.0475      2.00000
      4       4.3865      2.00000
      5       8.1347      0.00000
      6      10.5513      0.00000
      7      10.8671      0.00000
      8      11.8714      0.00000

 k-point    24 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4554      2.00000
      2      -0.5497      2.00000
      3       2.2238      2.00000
      4       3.5777      2.00000
      5       7.2796      0.00000
      6      10.1439      0.00000
      7      11.4331      0.00000
      8      11.6172      0.00000

 k-point    25 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8846      2.00000
      2      -1.8510      2.00000
      3       1.9329      2.00000
      4       1.9537      2.00000
      5      10.0117      0.00000
      6      10.0663      0.00000
      7      10.7197      0.00000
      8      10.7670      0.00000

 k-point    26 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -3.4503      2.00000
      2      -0.5842      2.00000
      3       2.2114      2.00000
      4       3.6174      2.00000
      5       7.3223      0.00000
      6      10.1826      0.00000
      7      11.4215      0.00000
      8      11.6242      0.00000

 k-point    27 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8304      2.00000
      2      -1.1495      2.00000
      3       4.4960      2.00000
      4       4.6319      2.00000
      5       7.2468      0.00000
      6       9.0289      0.00000
      7       9.1278      0.00000
      8      13.4549      0.00000

 k-point    28 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.4419      2.00000
      2      -0.5730      2.00000
      3       2.2406      2.00000
      4       3.5584      2.00000
      5       7.2602      0.00000
      6      10.2014      0.00000
      7      11.4315      0.00000
      8      11.6536      0.00000

 k-point    29 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.0300      2.00000
      2      -2.0047      2.00000
      3       2.9101      2.00000
      4       2.9354      2.00000
      5       6.4524      0.00000
      6       6.4804      0.00000
      7      15.7615      0.00000
      8      15.7765      0.00000

 k-point    30 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4362      2.00000
      2      -0.5923      2.00000
      3       2.2952      2.00000
      4       3.5280      2.00000
      5       7.2251      0.00000
      6      10.1915      0.00000
      7      11.4291      0.00000
      8      11.6770      0.00000

 k-point    31 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.1019      2.00000
      2       0.2679      2.00000
      3       2.0235      2.00000
      4       4.4900      2.00000
      5       8.2405      0.00000
      6      10.5007      0.00000
      7      10.8510      0.00000
      8      11.8393      0.00000

 k-point    32 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.4274      2.00000
      2      -0.6410      2.00000
      3       2.2972      2.00000
      4       3.5714      2.00000
      5       7.2753      0.00000
      6      10.1563      0.00000
      7      11.4582      0.00000
      8      11.6947      0.00000

 k-point    33 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.8965      2.00000
      2      -1.8176      2.00000
      3       1.9245      2.00000
      4       1.9655      2.00000
      5       9.9463      0.00000
      6      10.0189      0.00000
      7      10.6524      0.00000
      8      10.6912      0.00000

 k-point    34 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.0588      2.00000
      2      -1.9637      2.00000
      3       2.8939      2.00000
      4       2.9355      2.00000
      5       6.4281      0.00000
      6       6.4900      0.00000
      7      15.7588      0.00000
      8      15.7770      0.00000

 k-point    35 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.4286      2.00000
      2      -0.6187      2.00000
      3       2.2504      2.00000
      4       3.5856      2.00000
      5       7.2968      0.00000
      6      10.1453      0.00000
      7      11.4807      0.00000
      8      11.6496      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.8128      2.00000
      2      -1.2123      2.00000
      3       4.5520      2.00000
      4       4.6256      2.00000
      5       7.2851      0.00000
      6       9.0524      0.00000
      7       9.1673      0.00000
      8      13.4917      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
 18.420  25.699   0.000   0.000   0.000   0.001   0.000   0.000
 25.699  35.859   0.001   0.000   0.000   0.001   0.000   0.001
  0.000   0.001   4.179   0.000   0.000   7.788   0.000   0.000
  0.000   0.000   0.000   4.179   0.000   0.000   7.788   0.000
  0.000   0.000   0.000   0.000   4.179   0.000   0.000   7.788
  0.001   0.001   7.788   0.000   0.000  14.522   0.000   0.000
  0.000   0.000   0.000   7.788   0.000   0.000  14.522   0.000
  0.000   0.001   0.000   0.000   7.788   0.000   0.000  14.523
 total augmentation occupancy for first ion, spin component:            1
  5.655  -2.126   0.034   0.007  -0.003  -0.011  -0.002   0.001
 -2.126   0.894  -0.017  -0.003   0.001   0.005   0.001  -0.001
  0.034  -0.017   2.950   0.017   0.005  -0.657  -0.005  -0.002
  0.007  -0.003   0.017   2.967  -0.001  -0.005  -0.662   0.000
 -0.003   0.001   0.005  -0.001   3.010  -0.002   0.000  -0.676
 -0.011   0.005  -0.657  -0.005  -0.002   0.156   0.001   0.001
 -0.002   0.001  -0.005  -0.662   0.000   0.001   0.157  -0.000
  0.001  -0.001  -0.002   0.000  -0.676   0.001  -0.000   0.161


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


    CHARGE:  cpu time      0.0404: real time      0.0404
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.1011: real time      0.1011
    STRESS:  cpu time      0.3127: 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      0.0046: real time      0.0046
    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     3.32643     3.32643     3.32643
  Ewald     -74.63494   -76.86093   -76.20768     0.20291     0.55036    -0.11342
  Hartree     5.28269     4.99924     5.09573     0.00416     0.05904    -0.04401
  E(xc)     -25.36739   -25.34949   -25.35446    -0.00041    -0.00612    -0.00031
  Local     -30.91426   -28.49990   -29.23347    -0.19539    -0.56381     0.18070
  n-local    77.58126    77.13536    77.26133     0.03623     0.12434    -0.00766
  augment   -11.52266   -11.50282   -11.50915     0.00215    -0.00713     0.00109
  Kinetic    56.75261    57.04866    56.97350    -0.10835    -0.03265     0.00620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.50373     0.29655     0.35222    -0.05869     0.12403     0.02258
  in kB      19.93770    11.73733    13.94097    -2.32304     4.90923     0.89356
  external pressure =       15.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.99 kB
  total pressure  =     16.20 kB
  Total+kin.    19.963      14.690      13.941      -2.595       4.939       0.891

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.48
      direct lattice vectors                 reciprocal lattice vectors
     3.856764091  0.000000000  0.000000000     0.259284721 -0.151132295 -0.106030207
     1.944474850  3.335968778  0.000000000     0.000000000  0.299762997 -0.104914639
     1.928446910  1.101158037  3.146238103     0.000000000  0.000000000  0.317839899

  length of vectors
     3.856764091  3.861304201  3.851009051     0.318295369  0.317592405  0.317839899


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.190E+00 0.446E+00 0.593E-01   0.118E+00 -.420E+00 -.674E-01   0.347E-01 -.233E+00 -.431E-01   0.687E-04 -.631E-03 -.323E-04
   0.190E+00 -.446E+00 -.593E-01   -.118E+00 0.420E+00 0.674E-01   -.347E-01 0.233E+00 0.431E-01   -.689E-04 0.631E-03 0.323E-04
 -----------------------------------------------------------------------------------------------
   0.388E-06 0.515E-06 0.444E-06   0.416E-16 -.555E-16 -.222E-15   -.181E-05 -.117E-05 -.131E-05   -.126E-06 -.340E-07 -.643E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.76655      3.89053      2.75504        -0.036609     -0.208060     -0.051218
      0.96472      0.54807      0.39160         0.036608      0.208060      0.051217
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.66047497 eV

  energy  without entropy=      -10.66047497  energy(sigma->0) =      -10.66047497
 d Force =-0.6480171E-03[-0.735E-03,-0.561E-03]  d Energy =-0.6483216E-03 0.304E-06
 d Force =-0.1397267E-02[-0.155E-02,-0.125E-02]  d Ewald  =-0.1397505E-02 0.239E-06
 


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


    POTLOK:  cpu time      0.0111: real time      0.0111


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


           RANDOM_SEED =         344587620               12                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.660475  see above
  kinetic energy EKIN   =         0.037283
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.43 K)
  nose potential ES     =        -0.000052
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =       -10.623243 eV

  maximum distance moved by ions :      0.62E-03


 mean value of Nose-termostat <S>:    -0.001 mean value of <T> :   295.479
 mean temperature <T/S>/<1/S>  :   299.829

 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0470: real time      0.0482
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0396: real time      0.0396
    POTLOK:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.0565: real time      0.0565
     LOOP+:  cpu time      1.8200: real time      1.8225
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    62728. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       2427. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      14583. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.801
                            User time (sec):       11.645
                          System time (sec):        1.156
                         Elapsed time (sec):       13.098
  
                   Maximum memory used (kb):     1532188.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       339923
                          Major page faults:           13
                 Voluntary context switches:         3761
