 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: X2
  positions in direct lattice
  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  0.125  0.125  0.125-   2 2.35   2 2.35   2 2.35   2 2.35
   2  0.875  0.875  0.875-   1 2.35   1 2.35   1 2.35   1 2.35
 

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 :      40.0258

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049

  position of ions in fractional coordinates (direct lattice)
     0.125000000  0.125000000  0.125000000
     0.875000000  0.875000000  0.875000000

  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)
    -0.046040516  0.046040516  0.046040516     0.250000000  0.000000000  0.000000000
     0.046040516 -0.046040516  0.046040516     0.000000000  0.250000000 -0.000000000
     0.046040516  0.046040516 -0.046040516    -0.000000000 -0.000000000  0.250000000

  Length of vectors
     0.079744512  0.079744512  0.079744512

  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
  0.000000  0.250000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.250000  0.250000  0.250000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
  0.250000  0.250000  0.000000      2.000000
  0.000000  0.250000  0.250000      2.000000
  0.250000  0.000000  0.250000      2.000000
  0.500000  0.250000  0.000000      2.000000
  0.000000  0.500000  0.250000      2.000000
  0.250000  0.000000  0.500000      2.000000
  0.250000  0.250000 -0.250000      2.000000
  0.500000  0.250000  0.500000      2.000000
  0.250000  0.500000  0.000000      2.000000
  0.250000 -0.250000 -0.250000      2.000000
  0.500000  0.500000  0.250000      2.000000
  0.000000  0.250000  0.500000      2.000000
 -0.250000  0.250000 -0.250000      2.000000
  0.250000  0.500000  0.500000      2.000000
  0.500000  0.000000  0.250000      2.000000
 -0.250000  0.250000  0.000000      2.000000
  0.000000 -0.250000  0.250000      2.000000
  0.250000  0.000000 -0.250000      2.000000
  0.250000  0.250000  0.500000      2.000000
 -0.250000  0.500000 -0.250000      2.000000
  0.500000 -0.250000 -0.250000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
 -0.250000  0.500000  0.250000      2.000000
  0.250000 -0.250000  0.500000      2.000000
  0.500000  0.250000 -0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.046041  0.046041  0.046041      2.000000
  0.046041 -0.046041  0.046041      2.000000
  0.046041  0.046041 -0.046041      2.000000
  0.046041  0.046041  0.046041      2.000000
 -0.092081  0.092081  0.092081      1.000000
  0.092081 -0.092081  0.092081      1.000000
  0.092081  0.092081 -0.092081      1.000000
  0.092081  0.092081  0.092081      1.000000
  0.000000  0.000000  0.092081      2.000000
  0.092081  0.000000  0.000000      2.000000
  0.000000  0.092081  0.000000      2.000000
 -0.046041  0.046041  0.138122      2.000000
  0.138122 -0.046041  0.046041      2.000000
  0.046041  0.138122 -0.046041      2.000000
 -0.046041 -0.046041  0.138122      2.000000
  0.046041  0.138122  0.046041      2.000000
  0.046041 -0.046041  0.138122      2.000000
 -0.138122  0.046041  0.046041      2.000000
  0.046041  0.046041  0.138122      2.000000
  0.138122  0.046041 -0.046041      2.000000
  0.046041 -0.138122  0.046041      2.000000
  0.138122  0.046041  0.046041      2.000000
 -0.046041  0.138122  0.046041      2.000000
  0.092081 -0.092081  0.000000      2.000000
  0.000000  0.092081 -0.092081      2.000000
 -0.092081  0.000000  0.092081      2.000000
  0.092081  0.092081  0.000000      2.000000
  0.092081 -0.184162  0.092081      2.000000
 -0.184162  0.092081  0.092081      2.000000
  0.000000  0.000000  0.184162      1.000000
  0.184162  0.000000  0.000000      1.000000
  0.000000  0.184162  0.000000      1.000000
  0.184162 -0.092081  0.000000      2.000000
  0.000000  0.184162 -0.092081      2.000000
 -0.092081  0.000000  0.184162      2.000000
 


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




 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=  18535
   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  12.12, 12.12, 12.12 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.25, 24.25, 24.25 a.u.

 SYSTEM =  Si2 DPGEN native initialization         
 POSCAR =  X2                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.   7.00  7.00  7.00*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.               =      20.01       135.05
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.957176  1.808800 12.465458  0.916185
  Thomas-Fermi vector in A             =   2.086170
 
 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 :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.016
  -0.04604052  0.04604052  0.04604052       0.031
   0.04604052 -0.04604052  0.04604052       0.031
   0.04604052  0.04604052 -0.04604052       0.031
   0.04604052  0.04604052  0.04604052       0.031
  -0.09208103  0.09208103  0.09208103       0.016
   0.09208103 -0.09208103  0.09208103       0.016
   0.09208103  0.09208103 -0.09208103       0.016
   0.09208103  0.09208103  0.09208103       0.016
   0.00000000  0.00000000  0.09208103       0.031
   0.09208103  0.00000000  0.00000000       0.031
   0.00000000  0.09208103  0.00000000       0.031
  -0.04604052  0.04604052  0.13812155       0.031
   0.13812155 -0.04604052  0.04604052       0.031
   0.04604052  0.13812155 -0.04604052       0.031
  -0.04604052 -0.04604052  0.13812155       0.031
   0.04604052  0.13812155  0.04604052       0.031
   0.04604052 -0.04604052  0.13812155       0.031
  -0.13812155  0.04604052  0.04604052       0.031
   0.04604052  0.04604052  0.13812155       0.031
   0.13812155  0.04604052 -0.04604052       0.031
   0.04604052 -0.13812155  0.04604052       0.031
   0.13812155  0.04604052  0.04604052       0.031
  -0.04604052  0.13812155  0.04604052       0.031
   0.09208103 -0.09208103  0.00000000       0.031
   0.00000000  0.09208103 -0.09208103       0.031
  -0.09208103  0.00000000  0.09208103       0.031
   0.09208103  0.09208103  0.00000000       0.031
   0.09208103 -0.18416206  0.09208103       0.031
  -0.18416206  0.09208103  0.09208103       0.031
   0.00000000  0.00000000  0.18416206       0.016
   0.18416206  0.00000000  0.00000000       0.016
   0.00000000  0.18416206  0.00000000       0.016
   0.18416206 -0.09208103  0.00000000       0.031
   0.00000000  0.18416206 -0.09208103       0.031
  -0.09208103  0.00000000  0.18416206       0.031
 
 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
   0.00000000  0.25000000  0.00000000       0.031
   0.00000000  0.00000000  0.25000000       0.031
   0.25000000  0.25000000  0.25000000       0.031
   0.50000000  0.00000000  0.00000000       0.016
   0.00000000  0.50000000  0.00000000       0.016
   0.00000000  0.00000000  0.50000000       0.016
   0.50000000  0.50000000  0.50000000       0.016
   0.25000000  0.25000000  0.00000000       0.031
   0.00000000  0.25000000  0.25000000       0.031
   0.25000000  0.00000000  0.25000000       0.031
   0.50000000  0.25000000  0.00000000       0.031
   0.00000000  0.50000000  0.25000000       0.031
   0.25000000  0.00000000  0.50000000       0.031
   0.25000000  0.25000000 -0.25000000       0.031
   0.50000000  0.25000000  0.50000000       0.031
   0.25000000  0.50000000  0.00000000       0.031
   0.25000000 -0.25000000 -0.25000000       0.031
   0.50000000  0.50000000  0.25000000       0.031
   0.00000000  0.25000000  0.50000000       0.031
  -0.25000000  0.25000000 -0.25000000       0.031
   0.25000000  0.50000000  0.50000000       0.031
   0.50000000  0.00000000  0.25000000       0.031
  -0.25000000  0.25000000  0.00000000       0.031
   0.00000000 -0.25000000  0.25000000       0.031
   0.25000000  0.00000000 -0.25000000       0.031
   0.25000000  0.25000000  0.50000000       0.031
  -0.25000000  0.50000000 -0.25000000       0.031
   0.50000000 -0.25000000 -0.25000000       0.031
   0.50000000  0.50000000  0.00000000       0.016
   0.00000000  0.50000000  0.50000000       0.016
   0.50000000  0.00000000  0.50000000       0.016
  -0.25000000  0.50000000  0.25000000       0.031
   0.25000000 -0.25000000  0.50000000       0.031
   0.50000000  0.25000000 -0.25000000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.12500000  0.12500000  0.12500000
   0.87500000  0.87500000  0.87500000
 
 position of ions in cartesian coordinates  (Angst):
   0.67875000  0.67875000  0.67875000
   4.75125000  4.75125000  4.75125000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:     965
 k-point     2 :   0.2500 0.0000 0.0000  plane waves:    1001
 k-point     3 :   0.0000 0.2500 0.0000  plane waves:    1001
 k-point     4 :   0.0000 0.0000 0.2500  plane waves:    1001
 k-point     5 :   0.2500 0.2500 0.2500  plane waves:    1001
 k-point     6 :   0.5000 0.0000 0.0000  plane waves:    1008
 k-point     7 :   0.0000 0.5000 0.0000  plane waves:    1008
 k-point     8 :   0.0000 0.0000 0.5000  plane waves:    1008
 k-point     9 :   0.5000 0.5000 0.5000  plane waves:    1008
 k-point    10 :   0.2500 0.2500 0.0000  plane waves:     998
 k-point    11 :   0.0000 0.2500 0.2500  plane waves:     998
 k-point    12 :   0.2500 0.0000 0.2500  plane waves:     998
 k-point    13 :   0.5000 0.2500 0.0000  plane waves:    1014
 k-point    14 :   0.0000 0.5000 0.2500  plane waves:    1014
 k-point    15 :   0.2500 0.0000 0.5000  plane waves:    1014
 k-point    16 :   0.2500 0.2500-0.2500  plane waves:    1014
 k-point    17 :   0.5000 0.2500 0.5000  plane waves:    1014
 k-point    18 :   0.2500 0.5000 0.0000  plane waves:    1014
 k-point    19 :   0.2500-0.2500-0.2500  plane waves:    1014
 k-point    20 :   0.5000 0.5000 0.2500  plane waves:    1014
 k-point    21 :   0.0000 0.2500 0.5000  plane waves:    1014
 k-point    22 :  -0.2500 0.2500-0.2500  plane waves:    1014
 k-point    23 :   0.2500 0.5000 0.5000  plane waves:    1014
 k-point    24 :   0.5000 0.0000 0.2500  plane waves:    1014
 k-point    25 :  -0.2500 0.2500 0.0000  plane waves:    1019
 k-point    26 :   0.0000-0.2500 0.2500  plane waves:    1019
 k-point    27 :   0.2500 0.0000-0.2500  plane waves:    1019
 k-point    28 :   0.2500 0.2500 0.5000  plane waves:    1019
 k-point    29 :  -0.2500 0.5000-0.2500  plane waves:    1019
 k-point    30 :   0.5000-0.2500-0.2500  plane waves:    1019
 k-point    31 :   0.5000 0.5000 0.0000  plane waves:    1034
 k-point    32 :   0.0000 0.5000 0.5000  plane waves:    1034
 k-point    33 :   0.5000 0.0000 0.5000  plane waves:    1034
 k-point    34 :  -0.2500 0.5000 0.2500  plane waves:    1036
 k-point    35 :   0.2500-0.2500 0.5000  plane waves:    1036
 k-point    36 :   0.5000 0.2500-0.2500  plane waves:    1036

 maximum and minimum number of plane-waves per node :      1036      965

 maximum number of plane-waves:      1036
 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    52985. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       2420. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       4847. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

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


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


 Maximum index for augmentation-charges         17861 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.518
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0014: real time      0.0014


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




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


    POTLOK:  cpu time      0.0404: real time      0.0404
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      0.5670: real time      0.5670
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6128: real time      0.6129

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.5099072E+01  (-0.3247565E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.00108242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60186697
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00188105
  eigenvalues    EBANDS =        18.58420307
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         5.09907206 eV

  energy without entropy =        5.10095311  energy(sigma->0) =        5.10001258


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




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


     EDDAV:  cpu time      0.4592: real time      0.4593
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4595: real time      0.4596

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1577968E+02  (-0.1566808E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.00108242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60186697
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.80264410
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.68060586 eV

  energy without entropy =      -10.68060586  energy(sigma->0) =      -10.68060586


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




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


     EDDAV:  cpu time      0.3689: real time      0.3690
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3692: real time      0.3694

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.1783181E+00  (-0.1783181E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.00108242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60186697
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.62432604
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85892393 eV

  energy without entropy =      -10.85892393  energy(sigma->0) =      -10.85892393


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




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


     EDDAV:  cpu time      0.4504: real time      0.4505
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4507: real time      0.4508

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.8223645E-03  (-0.8223645E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.00108242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60186697
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.62350368
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85974629 eV

  energy without entropy =      -10.85974629  energy(sigma->0) =      -10.85974629


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




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


     EDDAV:  cpu time      0.3657: real time      0.3658
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0444: real time      0.0444
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      0.4154: real time      0.4155

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.1569636E-05  (-0.1569510E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4667417 magnetization 

 Broyden mixing:
  rms(total) = 0.49761E+00    rms(broyden)= 0.49761E+00
  rms(prec ) = 0.99720E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -11.00108242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60186697
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.62350211
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85974786 eV

  energy without entropy =      -10.85974786  energy(sigma->0) =      -10.85974786


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




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


    POTLOK:  cpu time      0.0065: real time      0.0065
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      0.3568: real time      0.3568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0373: real time      0.0373
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      0.4102: real time      0.4102

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1411453E+00  (-0.9105265E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4602432 magnetization 

 Broyden mixing:
  rms(total) = 0.30575E+00    rms(broyden)= 0.30575E+00
  rms(prec ) = 0.59454E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5818
  2.5818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -12.60273311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.35312486
  PAW double counting   =       381.77133971     -346.70002735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.23280730
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.71860253 eV

  energy without entropy =      -10.71860253  energy(sigma->0) =      -10.71860253


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




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


    POTLOK:  cpu time      0.0055: real time      0.0056
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3540: real time      0.3540
       DOS:  cpu time      0.0002: 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      0.4052: real time      0.4053

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.6383513E-01  (-0.1758198E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4522022 magnetization 

 Broyden mixing:
  rms(total) = 0.20667E-01    rms(broyden)= 0.20667E-01
  rms(prec ) = 0.44862E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1009
  1.8420  2.3598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.25807746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.93234627
  PAW double counting   =       880.59947100     -845.67817694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.68122649
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65476741 eV

  energy without entropy =      -10.65476741  energy(sigma->0) =      -10.65476741


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




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


    POTLOK:  cpu time      0.0054: real time      0.0055
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3337: real time      0.3337
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0362: real time      0.0362
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      0.3844: real time      0.3845

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.1553497E-02  (-0.4645451E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4532642 magnetization 

 Broyden mixing:
  rms(total) = 0.71962E-02    rms(broyden)= 0.71962E-02
  rms(prec ) = 0.13728E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2150
  2.7729  1.9361  1.9361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.18797075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.93192880
  PAW double counting   =       893.19240394     -858.24175269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.57979162
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65632091 eV

  energy without entropy =      -10.65632091  energy(sigma->0) =      -10.65632091


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




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


    POTLOK:  cpu time      0.0055: real time      0.0055
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3871: real time      0.3872
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0384: real time      0.0384
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      0.4400: real time      0.4402

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.2599126E-03  (-0.2498454E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533832 magnetization 

 Broyden mixing:
  rms(total) = 0.58381E-02    rms(broyden)= 0.58381E-02
  rms(prec ) = 0.68867E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1865
  0.9628  2.9749  2.4042  2.4042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.23451164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92324195
  PAW double counting   =       895.20966667     -860.25657384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.61494417
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65658082 eV

  energy without entropy =      -10.65658082  energy(sigma->0) =      -10.65658082


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




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


    POTLOK:  cpu time      0.0063: real time      0.0063
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      0.3476: real time      0.3477
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0379: real time      0.0379
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      0.4010: real time      0.4012

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.3661218E-04  (-0.4969492E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533646 magnetization 

 Broyden mixing:
  rms(total) = 0.11725E-02    rms(broyden)= 0.11725E-02
  rms(prec ) = 0.12262E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8902
  2.9519  2.4270  2.1985  0.9368  0.9368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.24573027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92251107
  PAW double counting   =       882.80354698     -847.85041924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.62536040
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65661743 eV

  energy without entropy =      -10.65661743  energy(sigma->0) =      -10.65661743


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




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


    POTLOK:  cpu time      0.0056: real time      0.0056
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      0.3822: real time      0.3822
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3928: real time      0.3929

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.5087591E-06  (-0.5980839E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533646 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56352493
  -Hartree energ DENC   =       -15.24392038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92266196
  PAW double counting   =       884.15133883     -849.19786509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.62335591
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65661692 eV

  energy without entropy =      -10.65661692  energy(sigma->0) =      -10.65661692


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1751       2 -83.1751
 
 
 
 E-fermi :   6.0886     XC(G=0):  -9.3841     alpha+bet :-11.9845

 val. band max:        5.8739199399   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5661360229   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.6922160830
 Fermi energy:         6.0886001943

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0948      2.00000
      2       5.8739      2.00000
      3       5.8739      2.00000
      4       5.8739      2.00000
      5       8.4213      0.00000
      6       8.4213      0.00000
      7       8.4213      0.00000
      8       9.2555      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2942      2.00000
      2       1.9426      2.00000
      3       5.1115      2.00000
      4       5.1115      2.00000
      5       7.8989      0.00000
      6       9.3645      0.00000
      7       9.3645      0.00000
      8      12.8016      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2942      2.00000
      2       1.9426      2.00000
      3       5.1115      2.00000
      4       5.1116      2.00000
      5       7.8989      0.00000
      6       9.3645      0.00000
      7       9.3645      0.00000
      8      12.8016      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.2942      2.00000
      2       1.9426      2.00000
      3       5.1115      2.00000
      4       5.1115      2.00000
      5       7.8989      0.00000
      6       9.3644      0.00000
      7       9.3645      0.00000
      8      12.8016      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.2942      2.00000
      2       1.9426      2.00000
      3       5.1115      2.00000
      4       5.1116      2.00000
      5       7.8989      0.00000
      6       9.3645      0.00000
      7       9.3645      0.00000
      8      12.8016      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7595      2.00000
      2      -1.1041      2.00000
      3       4.6725      2.00000
      4       4.6725      2.00000
      5       7.4088      0.00000
      6       9.1932      0.00000
      7       9.1932      0.00000
      8      13.5898      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7594      2.00000
      2      -1.1041      2.00000
      3       4.6725      2.00000
      4       4.6725      2.00000
      5       7.4088      0.00000
      6       9.1932      0.00000
      7       9.1932      0.00000
      8      13.5898      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.7594      2.00000
      2      -1.1041      2.00000
      3       4.6725      2.00000
      4       4.6725      2.00000
      5       7.4088      0.00000
      6       9.1932      0.00000
      7       9.1932      0.00000
      8      13.5898      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7594      2.00000
      2      -1.1041      2.00000
      3       4.6725      2.00000
      4       4.6725      2.00000
      5       7.4088      0.00000
      6       9.1932      0.00000
      7       9.1932      0.00000
      8      13.5898      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0117      2.00000
      2       2.3589      2.00000
      3       3.9776      2.00000
      4       3.9776      2.00000
      5       6.9890      0.00000
      6       8.9894      0.00000
      7      11.6237      0.00000
      8      11.6237      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0117      2.00000
      2       2.3589      2.00000
      3       3.9776      2.00000
      4       3.9776      2.00000
      5       6.9890      0.00000
      6       8.9894      0.00000
      7      11.6237      0.00000
      8      11.6237      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0117      2.00000
      2       2.3589      2.00000
      3       3.9775      2.00000
      4       3.9776      2.00000
      5       6.9890      0.00000
      6       8.9894      0.00000
      7      11.6237      0.00000
      8      11.6237      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -0.5119      2.00000
      3       2.3305      2.00000
      4       3.6626      2.00000
      5       7.3775      0.00000
      6      10.3092      0.00000
      7      11.6163      0.00000
      8      11.7784      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -0.5119      2.00000
      3       2.3305      2.00000
      4       3.6626      2.00000
      5       7.3775      0.00000
      6      10.3092      0.00000
      7      11.6163      0.00000
      8      11.7784      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -0.5119      2.00000
      3       2.3305      2.00000
      4       3.6626      2.00000
      5       7.3774      0.00000
      6      10.3092      0.00000
      7      11.6163      0.00000
      8      11.7784      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -0.5119      2.00000
      3       2.3305      2.00000
      4       3.6626      2.00000
      5       7.3775      0.00000
      6      10.3092      0.00000
      7      11.6163      0.00000
      8      11.7784      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -0.5119      2.00000
      3       2.3305      2.00000
      4       3.6626      2.00000
      5       7.3775      0.00000
      6      10.3092      0.00000
      7      11.6163      0.00000
      8      11.7784      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -0.5119      2.00000
      3       2.3305      2.00000
      4       3.6626      2.00000
      5       7.3774      0.00000
      6      10.3092      0.00000
      7      11.6163      0.00000
      8      11.7784      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -0.5119      2.00000
      3       2.3305      2.00000
      4       3.6626      2.00000
      5       7.3775      0.00000
      6      10.3092      0.00000
      7      11.6163      0.00000
      8      11.7784      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -0.5119      2.00000
      3       2.3305      2.00000
      4       3.6626      2.00000
      5       7.3775      0.00000
      6      10.3092      0.00000
      7      11.6163      0.00000
      8      11.7784      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -0.5119      2.00000
      3       2.3305      2.00000
      4       3.6626      2.00000
      5       7.3775      0.00000
      6      10.3092      0.00000
      7      11.6163      0.00000
      8      11.7784      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -0.5119      2.00000
      3       2.3305      2.00000
      4       3.6626      2.00000
      5       7.3775      0.00000
      6      10.3092      0.00000
      7      11.6163      0.00000
      8      11.7784      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -0.5119      2.00000
      3       2.3305      2.00000
      4       3.6626      2.00000
      5       7.3774      0.00000
      6      10.3092      0.00000
      7      11.6163      0.00000
      8      11.7784      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.3731      2.00000
      2      -0.5119      2.00000
      3       2.3305      2.00000
      4       3.6626      2.00000
      5       7.3774      0.00000
      6      10.3092      0.00000
      7      11.6163      0.00000
      8      11.7784      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0484      2.00000
      2       0.3919      2.00000
      3       2.1105      2.00000
      4       4.5423      2.00000
      5       8.3095      0.00000
      6      10.6491      0.00000
      7      11.0034      0.00000
      8      12.0172      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0484      2.00000
      2       0.3919      2.00000
      3       2.1105      2.00000
      4       4.5423      2.00000
      5       8.3095      0.00000
      6      10.6491      0.00000
      7      11.0034      0.00000
      8      12.0172      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -4.0484      2.00000
      2       0.3919      2.00000
      3       2.1105      2.00000
      4       4.5422      2.00000
      5       8.3095      0.00000
      6      10.6492      0.00000
      7      11.0034      0.00000
      8      12.0172      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0484      2.00000
      2       0.3919      2.00000
      3       2.1105      2.00000
      4       4.5423      2.00000
      5       8.3095      0.00000
      6      10.6491      0.00000
      7      11.0034      0.00000
      8      12.0172      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.0484      2.00000
      2       0.3919      2.00000
      3       2.1105      2.00000
      4       4.5423      2.00000
      5       8.3095      0.00000
      6      10.6491      0.00000
      7      11.0034      0.00000
      8      12.0172      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.0484      2.00000
      2       0.3919      2.00000
      3       2.1105      2.00000
      4       4.5423      2.00000
      5       8.3095      0.00000
      6      10.6491      0.00000
      7      11.0034      0.00000
      8      12.0172      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9456      2.00000
      2      -1.9456      2.00000
      3       3.0142      2.00000
      4       3.0142      2.00000
      5       6.5661      0.00000
      6       6.5661      0.00000
      7      15.9849      0.00000
      8      15.9849      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.9456      2.00000
      2      -1.9456      2.00000
      3       3.0142      2.00000
      4       3.0142      2.00000
      5       6.5661      0.00000
      6       6.5661      0.00000
      7      15.9849      0.00000
      8      15.9849      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.9456      2.00000
      2      -1.9456      2.00000
      3       3.0142      2.00000
      4       3.0142      2.00000
      5       6.5661      0.00000
      6       6.5662      0.00000
      7      15.9849      0.00000
      8      15.9849      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.7806      2.00000
      2      -1.7806      2.00000
      3       2.0095      2.00000
      4       2.0095      2.00000
      5      10.1308      0.00000
      6      10.1308      0.00000
      7      10.8664      0.00000
      8      10.8664      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.7806      2.00000
      2      -1.7806      2.00000
      3       2.0095      2.00000
      4       2.0095      2.00000
      5      10.1308      0.00000
      6      10.1308      0.00000
      7      10.8664      0.00000
      8      10.8664      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -1.7806      2.00000
      2      -1.7806      2.00000
      3       2.0095      2.00000
      4       2.0095      2.00000
      5      10.1308      0.00000
      6      10.1308      0.00000
      7      10.8664      0.00000
      8      10.8664      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
 18.407  25.681  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 25.681  35.834  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.178  -0.000   0.000   7.785  -0.000   0.000
 -0.000  -0.000  -0.000   4.178   0.000  -0.000   7.785   0.000
  0.000   0.000   0.000   0.000   4.178   0.000   0.000   7.785
 -0.000  -0.000   7.785  -0.000   0.000  14.518  -0.000   0.000
 -0.000  -0.000  -0.000   7.785   0.000  -0.000  14.518   0.000
  0.000   0.000   0.000   0.000   7.785   0.000   0.000  14.518
 total augmentation occupancy for first ion, spin component:            1
  5.756  -2.182  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -2.182   0.921   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   3.019  -0.000  -0.000  -0.678   0.000  -0.000
 -0.000   0.000  -0.000   3.019   0.000   0.000  -0.678  -0.000
  0.000  -0.000  -0.000   0.000   3.019   0.000  -0.000  -0.678
  0.000  -0.000  -0.678   0.000   0.000   0.162  -0.000  -0.000
  0.000  -0.000   0.000  -0.678  -0.000  -0.000   0.162   0.000
 -0.000   0.000  -0.000  -0.000  -0.678  -0.000   0.000   0.162


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


    CHARGE:  cpu time      0.0412: real time      0.0412
    FORLOC:  cpu time      0.0036: real time      0.0036
    FORNL :  cpu time      0.1007: real time      0.1008
    STRESS:  cpu time      0.3162: real time      0.3162
    FORCOR:  cpu time      0.0053: real time      0.0053
    FORHAR:  cpu time      0.0012: real time      0.0012
    MIXING:  cpu time      0.0048: real time      0.0048
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36415     3.36415     3.36415
  Ewald     -76.18788   -76.18788   -76.18788    -0.00000     0.00000    -0.00000
  Hartree     5.08155     5.08155     5.08155     0.00001    -0.00001     0.00003
  E(xc)     -25.42305   -25.42305   -25.42305    -0.00000     0.00000    -0.00000
  Local     -29.39567   -29.39567   -29.39567    -0.00002     0.00004    -0.00012
  n-local    77.54319    77.54319    77.54319     0.00001    -0.00001     0.00003
  augment   -11.51548   -11.51548   -11.51548    -0.00001    -0.00001    -0.00000
  Kinetic    57.18817    57.18817    57.18817    -0.00001     0.00001    -0.00005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.65498     0.65497     0.65497    -0.00003     0.00003    -0.00011
  in kB      26.21781    26.21771    26.21769    -0.00115     0.00116    -0.00440
  external pressure =       26.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.03 kB
  total pressure  =     27.25 kB
  Total+kin.    28.240      26.330      27.188       0.475       0.331       1.396

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.607E-04 -.227E-03 -.656E-04   0.565E-15 0.171E-14 -.139E-14   -.406E-04 0.153E-03 0.451E-04   -.194E-04 0.747E-04 0.212E-04
   -.504E-04 0.209E-03 0.465E-04   -.330E-15 -.189E-14 0.680E-15   0.337E-04 -.140E-03 -.314E-04   0.161E-04 -.707E-04 -.160E-04
 -----------------------------------------------------------------------------------------------
   0.104E-04 -.173E-04 -.191E-04   0.235E-15 -.185E-15 -.715E-15   -.695E-05 0.131E-04 0.137E-04   -.327E-05 0.405E-05 0.521E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.67875      0.67875      0.67875         0.000001      0.000001      0.000001
      4.75125      4.75125      4.75125        -0.000001     -0.000001     -0.000001
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.65661692 eV

  energy  without entropy=      -10.65661692  energy(sigma->0) =      -10.65661692
 


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


    POTLOK:  cpu time      0.0115: real time      0.0115


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


           RANDOM_SEED =         344587632                0                0
           RANDOM_SEED =         344587632               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.656617  see above
  kinetic energy EKIN   =         0.038778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.617839 eV

  maximum distance moved by ions :      0.36E-03

      MLFF:  cpu time      0.0012: real time      0.0017
    WAVPRE:  cpu time      0.0270: real time      0.0270
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0403: real time      0.0403
     LOOP+:  cpu time      5.3094: real time      5.3119


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




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


    POTLOK:  cpu time      0.0053: real time      0.0053
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3577: real time      0.3578
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0368: real time      0.0368
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4088: real time      0.4089

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.9966480E-04  (-0.1922000E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533860 magnetization 

 Broyden mixing:
  rms(total) = 0.16314E-02    rms(broyden)= 0.16313E-02
  rms(prec ) = 0.24374E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56336497
  -Hartree energ DENC   =       -15.24489975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92272716
  PAW double counting   =       884.41921947     -849.46566517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.62425912
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65651777 eV

  energy without entropy =      -10.65651777  energy(sigma->0) =      -10.65651777


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




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


    POTLOK:  cpu time      0.0054: real time      0.0055
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      0.4017: real time      0.4018
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0380: real time      0.0380
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4541: real time      0.4543

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.5864811E-05  (-0.5892957E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533771 magnetization 

 Broyden mixing:
  rms(total) = 0.68203E-03    rms(broyden)= 0.68200E-03
  rms(prec ) = 0.15547E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1350
  1.1350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56336497
  -Hartree energ DENC   =       -15.24465899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92275418
  PAW double counting   =       884.26479350     -849.31119967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.62399998
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65652363 eV

  energy without entropy =      -10.65652363  energy(sigma->0) =      -10.65652363


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




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


    POTLOK:  cpu time      0.0062: real time      0.0062
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3300: real time      0.3301
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3409: real time      0.3410

 eigenvalue-minimisations  :   600
 total energy-change (2. order) : 0.1092930E-06  (-0.5770052E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533771 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56336497
  -Hartree energ DENC   =       -15.24465118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92274747
  PAW double counting   =       884.39062987     -849.43703719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.62398672
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65652352 eV

  energy without entropy =      -10.65652352  energy(sigma->0) =      -10.65652352


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1747       2 -83.1747
 
 
 
 E-fermi :   6.1656     XC(G=0):  -9.3838     alpha+bet :-11.9845

 val. band max:        5.8942941636   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5603792574   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.6660850938
 Fermi energy:         6.1655704506

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0947      2.00000
      2       5.8607      2.00000
      3       5.8670      2.00000
      4       5.8943      2.00000
      5       8.4094      0.00000
      6       8.4254      0.00000
      7       8.4291      0.00000
      8       9.2557      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2938      2.00000
      2       1.9399      2.00000
      3       5.1016      2.00000
      4       5.1244      2.00000
      5       7.9004      0.00000
      6       9.3541      0.00000
      7       9.3770      0.00000
      8      12.8007      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2939      2.00000
      2       1.9406      2.00000
      3       5.1011      2.00000
      4       5.1242      2.00000
      5       7.9001      0.00000
      6       9.3537      0.00000
      7       9.3769      0.00000
      8      12.8009      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.2936      2.00000
      2       1.9371      2.00000
      3       5.1043      2.00000
      4       5.1244      2.00000
      5       7.9018      0.00000
      6       9.3566      0.00000
      7       9.3768      0.00000
      8      12.7995      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.2951      2.00000
      2       1.9532      2.00000
      3       5.1040      2.00000
      4       5.1090      2.00000
      5       7.8939      0.00000
      6       9.3577      0.00000
      7       9.3628      0.00000
      8      12.8061      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7575      2.00000
      2      -1.1079      2.00000
      3       4.6623      2.00000
      4       4.6847      2.00000
      5       7.4101      0.00000
      6       9.1816      0.00000
      7       9.2079      0.00000
      8      13.5919      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7580      2.00000
      2      -1.1070      2.00000
      3       4.6619      2.00000
      4       4.6846      2.00000
      5       7.4098      0.00000
      6       9.1810      0.00000
      7       9.2077      0.00000
      8      13.5915      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.7555      2.00000
      2      -1.1121      2.00000
      3       4.6646      2.00000
      4       4.6843      2.00000
      5       7.4112      0.00000
      6       9.1847      0.00000
      7       9.2079      0.00000
      8      13.5934      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7666      2.00000
      2      -1.0888      2.00000
      3       4.6665      2.00000
      4       4.6714      2.00000
      5       7.4049      0.00000
      6       9.1846      0.00000
      7       9.1904      0.00000
      8      13.5850      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0116      2.00000
      2       2.3589      2.00000
      3       3.9745      2.00000
      4       3.9808      2.00000
      5       6.9891      0.00000
      6       8.9895      0.00000
      7      11.6235      0.00000
      8      11.6240      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0116      2.00000
      2       2.3589      2.00000
      3       3.9727      2.00000
      4       3.9826      2.00000
      5       6.9891      0.00000
      6       8.9896      0.00000
      7      11.6233      0.00000
      8      11.6242      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0116      2.00000
      2       2.3589      2.00000
      3       3.9722      2.00000
      4       3.9830      2.00000
      5       6.9891      0.00000
      6       8.9896      0.00000
      7      11.6233      0.00000
      8      11.6242      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3719      2.00000
      2      -0.5143      2.00000
      3       2.3289      2.00000
      4       3.6657      2.00000
      5       7.3813      0.00000
      6      10.3059      0.00000
      7      11.6170      0.00000
      8      11.7776      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.3723      2.00000
      2      -0.5128      2.00000
      3       2.3256      2.00000
      4       3.6677      2.00000
      5       7.3836      0.00000
      6      10.3033      0.00000
      7      11.6175      0.00000
      8      11.7743      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.3707      2.00000
      2      -0.5173      2.00000
      3       2.3287      2.00000
      4       3.6677      2.00000
      5       7.3839      0.00000
      6      10.3034      0.00000
      7      11.6177      0.00000
      8      11.7777      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3704      2.00000
      2      -0.5205      2.00000
      3       2.3411      2.00000
      4       3.6589      2.00000
      5       7.3733      0.00000
      6      10.3144      0.00000
      7      11.6160      0.00000
      8      11.7889      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3775      2.00000
      2      -0.4998      2.00000
      3       2.3275      2.00000
      4       3.6581      2.00000
      5       7.3719      0.00000
      6      10.3147      0.00000
      7      11.6148      0.00000
      8      11.7739      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3722      2.00000
      2      -0.5135      2.00000
      3       2.3283      2.00000
      4       3.6658      2.00000
      5       7.3813      0.00000
      6      10.3057      0.00000
      7      11.6169      0.00000
      8      11.7769      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3716      2.00000
      2      -0.5174      2.00000
      3       2.3407      2.00000
      4       3.6572      2.00000
      5       7.3713      0.00000
      6      10.3163      0.00000
      7      11.6155      0.00000
      8      11.7882      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.3776      2.00000
      2      -0.4990      2.00000
      3       2.3242      2.00000
      4       3.6605      2.00000
      5       7.3747      0.00000
      6      10.3117      0.00000
      7      11.6154      0.00000
      8      11.7708      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3707      2.00000
      2      -0.5175      2.00000
      3       2.3293      2.00000
      4       3.6673      2.00000
      5       7.3833      0.00000
      6      10.3039      0.00000
      7      11.6176      0.00000
      8      11.7783      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3719      2.00000
      2      -0.5166      2.00000
      3       2.3407      2.00000
      4       3.6569      2.00000
      5       7.3708      0.00000
      6      10.3167      0.00000
      7      11.6154      0.00000
      8      11.7880      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.3775      2.00000
      2      -0.4997      2.00000
      3       2.3269      2.00000
      4       3.6586      2.00000
      5       7.3724      0.00000
      6      10.3141      0.00000
      7      11.6149      0.00000
      8      11.7733      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.3720      2.00000
      2      -0.5135      2.00000
      3       2.3257      2.00000
      4       3.6680      2.00000
      5       7.3841      0.00000
      6      10.3029      0.00000
      7      11.6176      0.00000
      8      11.7744      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0473      2.00000
      2       0.3873      2.00000
      3       2.1109      2.00000
      4       4.5465      2.00000
      5       8.3134      0.00000
      6      10.6452      0.00000
      7      11.0052      0.00000
      8      12.0155      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0466      2.00000
      2       0.3845      2.00000
      3       2.1112      2.00000
      4       4.5489      2.00000
      5       8.3158      0.00000
      6      10.6428      0.00000
      7      11.0063      0.00000
      8      12.0143      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -4.0465      2.00000
      2       0.3839      2.00000
      3       2.1112      2.00000
      4       4.5495      2.00000
      5       8.3163      0.00000
      6      10.6422      0.00000
      7      11.0065      0.00000
      8      12.0140      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0494      2.00000
      2       0.3967      2.00000
      3       2.1103      2.00000
      4       4.5382      2.00000
      5       8.3058      0.00000
      6      10.6531      0.00000
      7      11.0020      0.00000
      8      12.0193      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.0502      2.00000
      2       0.4001      2.00000
      3       2.1100      2.00000
      4       4.5352      2.00000
      5       8.3030      0.00000
      6      10.6561      0.00000
      7      11.0008      0.00000
      8      12.0207      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.0501      2.00000
      2       0.3995      2.00000
      3       2.1100      2.00000
      4       4.5358      2.00000
      5       8.3035      0.00000
      6      10.6555      0.00000
      7      11.0010      0.00000
      8      12.0205      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9502      2.00000
      2      -1.9410      2.00000
      3       3.0118      2.00000
      4       3.0167      2.00000
      5       6.5629      0.00000
      6       6.5699      0.00000
      7      15.9840      0.00000
      8      15.9860      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.9529      2.00000
      2      -1.9382      2.00000
      3       3.0103      2.00000
      4       3.0182      2.00000
      5       6.5608      0.00000
      6       6.5720      0.00000
      7      15.9833      0.00000
      8      15.9866      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.9535      2.00000
      2      -1.9376      2.00000
      3       3.0100      2.00000
      4       3.0185      2.00000
      5       6.5604      0.00000
      6       6.5724      0.00000
      7      15.9832      0.00000
      8      15.9868      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.7872      2.00000
      2      -1.7739      2.00000
      3       2.0056      2.00000
      4       2.0136      2.00000
      5      10.1239      0.00000
      6      10.1381      0.00000
      7      10.8660      0.00000
      8      10.8669      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.7888      2.00000
      2      -1.7723      2.00000
      3       2.0047      2.00000
      4       2.0145      2.00000
      5      10.1222      0.00000
      6      10.1399      0.00000
      7      10.8659      0.00000
      8      10.8670      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -1.7876      2.00000
      2      -1.7735      2.00000
      3       2.0054      2.00000
      4       2.0138      2.00000
      5      10.1235      0.00000
      6      10.1386      0.00000
      7      10.8660      0.00000
      8      10.8669      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
 18.407  25.681   0.000   0.000   0.000   0.000   0.000   0.000
 25.681  35.834   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.178  -0.000  -0.000   7.785  -0.000  -0.000
  0.000   0.000  -0.000   4.178  -0.000  -0.000   7.785  -0.000
  0.000   0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785
  0.000   0.000   7.785  -0.000  -0.000  14.518  -0.000  -0.000
  0.000   0.000  -0.000   7.785  -0.000  -0.000  14.518  -0.000
  0.000   0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.518
 total augmentation occupancy for first ion, spin component:            1
  5.754  -2.181   0.005   0.003   0.005  -0.002  -0.001  -0.002
 -2.181   0.920  -0.003  -0.002  -0.002   0.001   0.000   0.001
  0.005  -0.003   3.019  -0.005  -0.003  -0.678   0.002   0.001
  0.003  -0.002  -0.005   3.019  -0.005   0.002  -0.678   0.002
  0.005  -0.002  -0.003  -0.005   3.019   0.001   0.002  -0.678
 -0.002   0.001  -0.678   0.002   0.001   0.162  -0.000  -0.000
 -0.001   0.000   0.002  -0.678   0.002  -0.000   0.162  -0.000
 -0.002   0.001   0.001   0.002  -0.678  -0.000  -0.000   0.162


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


    CHARGE:  cpu time      0.0431: real time      0.0431
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.1011: real time      0.1011
    STRESS:  cpu time      0.3136: real time      0.3136
    FORCOR:  cpu time      0.0054: real time      0.0054
    FORHAR:  cpu time      0.0013: real time      0.0013
    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     3.36415     3.36415     3.36415
  Ewald     -76.18788   -76.18795   -76.18764    -0.11239    -0.17885    -0.19375
  Hartree     5.08155     5.08155     5.08157    -0.01261    -0.02008    -0.02175
  E(xc)     -25.42329   -25.42329   -25.42330     0.00102     0.00163     0.00177
  Local     -29.39554   -29.39546   -29.39577     0.11874     0.18903     0.20478
  n-local    77.54259    77.54256    77.54264    -0.02399    -0.03823    -0.04142
  augment   -11.51530   -11.51530   -11.51530     0.00100     0.00160     0.00173
  Kinetic    57.18815    57.18815    57.18812     0.01492     0.02375     0.02573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.65443     0.65441     0.65447    -0.01330    -0.02115    -0.02292
  in kB      26.19581    26.19530    26.19764    -0.53256    -0.84672    -0.91765
  external pressure =       26.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.03 kB
  total pressure  =     27.23 kB
  Total+kin.    27.404      27.613      26.676       0.776      -0.023      -0.157

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.564E-01 0.611E-01 0.350E-01   -.546E-01 -.592E-01 -.341E-01   -.331E-01 -.358E-01 -.206E-01   -.516E-03 -.558E-03 -.290E-03
   -.564E-01 -.611E-01 -.350E-01   0.546E-01 0.592E-01 0.341E-01   0.331E-01 0.358E-01 0.206E-01   0.516E-03 0.558E-03 0.290E-03
 -----------------------------------------------------------------------------------------------
   0.107E-05 0.272E-05 0.142E-05   0.215E-15 -.180E-15 -.680E-15   -.129E-05 -.222E-05 -.109E-05   0.153E-06 -.471E-06 -.266E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.67989      0.67998      0.67947        -0.031829     -0.034501     -0.019903
      4.75011      4.75002      4.75053         0.031829      0.034501      0.019903
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.65652352 eV

  energy  without entropy=      -10.65652352  energy(sigma->0) =      -10.65652352
 d Force =-0.9304433E-04[-0.186E-03, 0.606E-08]  d Energy =-0.9340052E-04 0.356E-06
 d Force =-0.1596271E-03[-0.319E-03, 0.398E-17]  d Ewald  =-0.1599542E-03 0.327E-06
 


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


    POTLOK:  cpu time      0.0115: real time      0.0115


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


           RANDOM_SEED =         344587632               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.656524  see above
  kinetic energy EKIN   =         0.038685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.617838 eV

  maximum distance moved by ions :      0.36E-03

      MLFF:  cpu time      0.0012: real time      0.0018
 Prediction of Wavefunctions ALPHA= 0.998 BETA= 0.000
    WAVPRE:  cpu time      0.0435: real time      0.0435
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0400: real time      0.0400
     LOOP+:  cpu time      1.7841: real time      1.7858


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




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


    POTLOK:  cpu time      0.0053: real time      0.0054
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3345: real time      0.3345
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0362: real time      0.0362
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.3851: real time      0.3852

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.2786823E-03  (-0.3319851E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533768 magnetization 

 Broyden mixing:
  rms(total) = 0.12290E-03    rms(broyden)= 0.12290E-03
  rms(prec ) = 0.23990E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56288925
  -Hartree energ DENC   =       -15.24451258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92275023
  PAW double counting   =       884.64353159     -849.68990373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.62361855
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65624495 eV

  energy without entropy =      -10.65624495  energy(sigma->0) =      -10.65624495


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




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


    POTLOK:  cpu time      0.0054: real time      0.0054
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      0.3040: real time      0.3041
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3141: real time      0.3141

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9941675E-07  (-0.7758000E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533768 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56288925
  -Hartree energ DENC   =       -15.24461609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92274119
  PAW double counting   =       884.60200013     -849.64839429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.62373493
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65624505 eV

  energy without entropy =      -10.65624505  energy(sigma->0) =      -10.65624505


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1748       2 -83.1748
 
 
 
 E-fermi :   6.1665     XC(G=0):  -9.3838     alpha+bet :-11.9845

 val. band max:        5.9139473533   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5545688599   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.6406215066
 Fermi energy:         6.1665308846

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0948      2.00000
      2       5.8478      2.00000
      3       5.8603      2.00000
      4       5.9139      2.00000
      5       8.3978      0.00000
      6       8.4292      0.00000
      7       8.4366      0.00000
      8       9.2556      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2937      2.00000
      2       1.9372      2.00000
      3       5.0918      2.00000
      4       5.1367      2.00000
      5       7.9016      0.00000
      6       9.3440      0.00000
      7       9.3892      0.00000
      8      12.7994      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2938      2.00000
      2       1.9385      2.00000
      3       5.0909      2.00000
      4       5.1365      2.00000
      5       7.9010      0.00000
      6       9.3432      0.00000
      7       9.3890      0.00000
      8      12.7998      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.2931      2.00000
      2       1.9316      2.00000
      3       5.0972      2.00000
      4       5.1367      2.00000
      5       7.9044      0.00000
      6       9.3490      0.00000
      7       9.3888      0.00000
      8      12.7971      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.2962      2.00000
      2       1.9632      2.00000
      3       5.0966      2.00000
      4       5.1065      2.00000
      5       7.8890      0.00000
      6       9.3512      0.00000
      7       9.3612      0.00000
      8      12.8099      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7558      2.00000
      2      -1.1118      2.00000
      3       4.6524      2.00000
      4       4.6964      2.00000
      5       7.4111      0.00000
      6       9.1702      0.00000
      7       9.2220      0.00000
      8      13.5932      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7567      2.00000
      2      -1.1099      2.00000
      3       4.6517      2.00000
      4       4.6963      2.00000
      5       7.4106      0.00000
      6       9.1692      0.00000
      7       9.2217      0.00000
      8      13.5926      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.7519      2.00000
      2      -1.1200      2.00000
      3       4.6569      2.00000
      4       4.6956      2.00000
      5       7.4133      0.00000
      6       9.1764      0.00000
      7       9.2221      0.00000
      8      13.5961      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7735      2.00000
      2      -1.0743      2.00000
      3       4.6606      2.00000
      4       4.6704      2.00000
      5       7.4010      0.00000
      6       9.1762      0.00000
      7       9.1876      0.00000
      8      13.5799      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0116      2.00000
      2       2.3586      2.00000
      3       3.9715      2.00000
      4       3.9841      2.00000
      5       6.9891      0.00000
      6       8.9895      0.00000
      7      11.6232      0.00000
      8      11.6242      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0116      2.00000
      2       2.3587      2.00000
      3       3.9678      2.00000
      4       3.9875      2.00000
      5       6.9890      0.00000
      6       8.9895      0.00000
      7      11.6229      0.00000
      8      11.6246      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0116      2.00000
      2       2.3588      2.00000
      3       3.9670      2.00000
      4       3.9883      2.00000
      5       6.9890      0.00000
      6       8.9896      0.00000
      7      11.6228      0.00000
      8      11.6247      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3710      2.00000
      2      -0.5168      2.00000
      3       2.3272      2.00000
      4       3.6687      2.00000
      5       7.3846      0.00000
      6      10.3024      0.00000
      7      11.6169      0.00000
      8      11.7774      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.3717      2.00000
      2      -0.5137      2.00000
      3       2.3207      2.00000
      4       3.6725      2.00000
      5       7.3893      0.00000
      6      10.2973      0.00000
      7      11.6181      0.00000
      8      11.7707      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.3686      2.00000
      2      -0.5226      2.00000
      3       2.3267      2.00000
      4       3.6726      2.00000
      5       7.3898      0.00000
      6      10.2975      0.00000
      7      11.6186      0.00000
      8      11.7773      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3679      2.00000
      2      -0.5289      2.00000
      3       2.3511      2.00000
      4       3.6551      2.00000
      5       7.3692      0.00000
      6      10.3189      0.00000
      7      11.6157      0.00000
      8      11.7991      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3819      2.00000
      2      -0.4883      2.00000
      3       2.3245      2.00000
      4       3.6537      2.00000
      5       7.3662      0.00000
      6      10.3196      0.00000
      7      11.6133      0.00000
      8      11.7694      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3715      2.00000
      2      -0.5151      2.00000
      3       2.3259      2.00000
      4       3.6688      2.00000
      5       7.3847      0.00000
      6      10.3021      0.00000
      7      11.6168      0.00000
      8      11.7760      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3703      2.00000
      2      -0.5227      2.00000
      3       2.3505      2.00000
      4       3.6519      2.00000
      5       7.3651      0.00000
      6      10.3227      0.00000
      7      11.6145      0.00000
      8      11.7977      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.3821      2.00000
      2      -0.4867      2.00000
      3       2.3181      2.00000
      4       3.6584      2.00000
      5       7.3718      0.00000
      6      10.3137      0.00000
      7      11.6145      0.00000
      8      11.7634      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3686      2.00000
      2      -0.5229      2.00000
      3       2.3279      2.00000
      4       3.6718      2.00000
      5       7.3887      0.00000
      6      10.2986      0.00000
      7      11.6183      0.00000
      8      11.7785      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3708      2.00000
      2      -0.5213      2.00000
      3       2.3503      2.00000
      4       3.6512      2.00000
      5       7.3642      0.00000
      6      10.3236      0.00000
      7      11.6143      0.00000
      8      11.7974      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.3819      2.00000
      2      -0.4880      2.00000
      3       2.3234      2.00000
      4       3.6546      2.00000
      5       7.3672      0.00000
      6      10.3185      0.00000
      7      11.6135      0.00000
      8      11.7683      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.3712      2.00000
      2      -0.5151      2.00000
      3       2.3208      2.00000
      4       3.6732      2.00000
      5       7.3902      0.00000
      6      10.2965      0.00000
      7      11.6184      0.00000
      8      11.7710      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0463      2.00000
      2       0.3828      2.00000
      3       2.1111      2.00000
      4       4.5506      2.00000
      5       8.3169      0.00000
      6      10.6414      0.00000
      7      11.0066      0.00000
      8      12.0135      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0450      2.00000
      2       0.3773      2.00000
      3       2.1116      2.00000
      4       4.5553      2.00000
      5       8.3215      0.00000
      6      10.6366      0.00000
      7      11.0087      0.00000
      8      12.0112      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -4.0447      2.00000
      2       0.3761      2.00000
      3       2.1117      2.00000
      4       4.5564      2.00000
      5       8.3225      0.00000
      6      10.6355      0.00000
      7      11.0092      0.00000
      8      12.0106      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0505      2.00000
      2       0.4011      2.00000
      3       2.1100      2.00000
      4       4.5342      2.00000
      5       8.3021      0.00000
      6      10.6569      0.00000
      7      11.0002      0.00000
      8      12.0212      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.0521      2.00000
      2       0.4078      2.00000
      3       2.1094      2.00000
      4       4.5283      2.00000
      5       8.2966      0.00000
      6      10.6627      0.00000
      7      10.9978      0.00000
      8      12.0240      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.0518      2.00000
      2       0.4066      2.00000
      3       2.1095      2.00000
      4       4.5294      2.00000
      5       8.2976      0.00000
      6      10.6617      0.00000
      7      10.9982      0.00000
      8      12.0235      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9546      2.00000
      2      -1.9367      2.00000
      3       3.0093      2.00000
      4       3.0192      2.00000
      5       6.5596      0.00000
      6       6.5731      0.00000
      7      15.9831      0.00000
      8      15.9871      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.9599      2.00000
      2      -1.9313      2.00000
      3       3.0065      2.00000
      4       3.0220      2.00000
      5       6.5555      0.00000
      6       6.5773      0.00000
      7      15.9817      0.00000
      8      15.9883      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.9611      2.00000
      2      -1.9301      2.00000
      3       3.0058      2.00000
      4       3.0226      2.00000
      5       6.5546      0.00000
      6       6.5782      0.00000
      7      15.9814      0.00000
      8      15.9886      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.7936      2.00000
      2      -1.7677      2.00000
      3       2.0018      2.00000
      4       2.0174      2.00000
      5      10.1169      0.00000
      6      10.1447      0.00000
      7      10.8660      0.00000
      8      10.8672      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.7968      2.00000
      2      -1.7644      2.00000
      3       1.9999      2.00000
      4       2.0193      2.00000
      5      10.1135      0.00000
      6      10.1484      0.00000
      7      10.8656      0.00000
      8      10.8673      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -1.7944      2.00000
      2      -1.7669      2.00000
      3       2.0013      2.00000
      4       2.0179      2.00000
      5      10.1161      0.00000
      6      10.1456      0.00000
      7      10.8659      0.00000
      8      10.8672      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
 18.407  25.681   0.000   0.000   0.000   0.000   0.000   0.000
 25.681  35.834   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.178  -0.000  -0.000   7.785  -0.000  -0.000
  0.000   0.000  -0.000   4.178  -0.000  -0.000   7.785  -0.000
  0.000   0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785
  0.000   0.000   7.785  -0.000  -0.000  14.518  -0.000  -0.000
  0.000   0.000  -0.000   7.785  -0.000  -0.000  14.518  -0.000
  0.000   0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.518
 total augmentation occupancy for first ion, spin component:            1
  5.755  -2.181   0.011   0.006   0.010  -0.003  -0.002  -0.003
 -2.181   0.921  -0.005  -0.003  -0.005   0.002   0.001   0.002
  0.011  -0.005   3.019  -0.010  -0.006  -0.678   0.003   0.002
  0.006  -0.003  -0.010   3.019  -0.011   0.003  -0.678   0.004
  0.010  -0.005  -0.006  -0.011   3.019   0.002   0.004  -0.678
 -0.003   0.002  -0.678   0.003   0.002   0.162  -0.001  -0.001
 -0.002   0.001   0.003  -0.678   0.004  -0.001   0.162  -0.001
 -0.003   0.002   0.002   0.004  -0.678  -0.001  -0.001   0.162


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


    CHARGE:  cpu time      0.0391: real time      0.0391
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.1023: real time      0.1023
    STRESS:  cpu time      0.3173: real time      0.3173
    FORCOR:  cpu time      0.0053: real time      0.0053
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0045: real time      0.0045
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36415     3.36415     3.36415
  Ewald     -76.18789   -76.18815   -76.18695    -0.22414    -0.35702    -0.38681
  Hartree     5.08158     5.08156     5.08163    -0.02484    -0.03954    -0.04283
  E(xc)     -25.42330   -25.42329   -25.42331     0.00198     0.00316     0.00343
  Local     -29.39566   -29.39539   -29.39662     0.23512     0.37438     0.40557
  n-local    77.54297    77.54289    77.54325    -0.04705    -0.07508    -0.08135
  augment   -11.51535   -11.51535   -11.51536     0.00206     0.00330     0.00358
  Kinetic    57.18837    57.18839    57.18828     0.02940     0.04669     0.05056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.65486     0.65480     0.65506    -0.02745    -0.04411    -0.04786
  in kB      26.21322    26.21073    26.22131    -1.09881    -1.76556    -1.91592
  external pressure =       26.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.03 kB
  total pressure  =     27.24 kB
  Total+kin.    27.416      27.622      26.697       0.204      -0.946      -1.159

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.108E+00 0.117E+00 0.666E-01   -.109E+00 -.118E+00 -.672E-01   -.633E-01 -.687E-01 -.392E-01   0.402E-03 0.462E-03 0.253E-03
   -.108E+00 -.117E+00 -.666E-01   0.109E+00 0.118E+00 0.672E-01   0.633E-01 0.687E-01 0.392E-01   -.402E-03 -.460E-03 -.251E-03
 -----------------------------------------------------------------------------------------------
   0.183E-05 -.638E-05 -.473E-05   0.208E-15 -.194E-15 -.694E-15   -.115E-05 0.466E-05 0.327E-05   -.608E-06 0.162E-05 0.146E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.68102      0.68121      0.68018        -0.063515     -0.068877     -0.039462
      4.74898      4.74879      4.74982         0.063515      0.068877      0.039462
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.65624505 eV

  energy  without entropy=      -10.65624505  energy(sigma->0) =      -10.65624505
 d Force =-0.2779105E-03[-0.370E-03,-0.186E-03]  d Energy =-0.2784736E-03 0.563E-06
 d Force =-0.4754017E-03[-0.632E-03,-0.318E-03]  d Ewald  =-0.4757256E-03 0.324E-06
 


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


    POTLOK:  cpu time      0.0115: real time      0.0115


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


           RANDOM_SEED =         344587632               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.656245  see above
  kinetic energy EKIN   =         0.038410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.15 K)
  nose potential ES     =        -0.000002
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.617838 eV

  maximum distance moved by ions :      0.36E-03

      MLFF:  cpu time      0.0011: real time      0.0015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0408: real time      0.0409
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0401: real time      0.0401
     LOOP+:  cpu time      1.2771: real time      1.2786


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




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


    POTLOK:  cpu time      0.0053: real time      0.0053
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3636: real time      0.3636
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0382: real time      0.0382
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4161: real time      0.4162

 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.4591720E-03  (-0.3495562E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533821 magnetization 

 Broyden mixing:
  rms(total) = 0.85994E-04    rms(broyden)= 0.85991E-04
  rms(prec ) = 0.16500E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56210610
  -Hartree energ DENC   =       -15.24485156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92273010
  PAW double counting   =       884.57130646     -849.61773664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.62367146
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65578578 eV

  energy without entropy =      -10.65578578  energy(sigma->0) =      -10.65578578


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




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


    POTLOK:  cpu time      0.0063: real time      0.0064
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      0.3313: real time      0.3314
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3424: real time      0.3425

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.1993092E-06  (-0.1968842E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533821 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56210610
  -Hartree energ DENC   =       -15.24485384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92273296
  PAW double counting   =       884.55421104     -849.60064630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.62368150
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65578598 eV

  energy without entropy =      -10.65578598  energy(sigma->0) =      -10.65578598


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1748       2 -83.1748
 
 
 
 E-fermi :   6.1675     XC(G=0):  -9.3838     alpha+bet :-11.9845

 val. band max:        5.9342219463   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5485495624   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.6143276161
 Fermi energy:         6.1675212779

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0948      2.00000
      2       5.8347      2.00000
      3       5.8535      2.00000
      4       5.9342      2.00000
      5       8.3861      0.00000
      6       8.4330      0.00000
      7       8.4443      0.00000
      8       9.2556      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2935      2.00000
      2       1.9344      2.00000
      3       5.0819      2.00000
      4       5.1495      2.00000
      5       7.9028      0.00000
      6       9.3338      0.00000
      7       9.4016      0.00000
      8      12.7978      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2936      2.00000
      2       1.9363      2.00000
      3       5.0804      2.00000
      4       5.1491      2.00000
      5       7.9019      0.00000
      6       9.3325      0.00000
      7       9.4014      0.00000
      8      12.7986      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.2926      2.00000
      2       1.9260      2.00000
      3       5.0900      2.00000
      4       5.1495      2.00000
      5       7.9071      0.00000
      6       9.3413      0.00000
      7       9.4009      0.00000
      8      12.7945      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.2972      2.00000
      2       1.9736      2.00000
      3       5.0889      2.00000
      4       5.1040      2.00000
      5       7.8839      0.00000
      6       9.3444      0.00000
      7       9.3596      0.00000
      8      12.8140      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7540      2.00000
      2      -1.1157      2.00000
      3       4.6423      2.00000
      4       4.7085      2.00000
      5       7.4120      0.00000
      6       9.1587      0.00000
      7       9.2365      0.00000
      8      13.5944      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7553      2.00000
      2      -1.1130      2.00000
      3       4.6412      2.00000
      4       4.7084      2.00000
      5       7.4113      0.00000
      6       9.1571      0.00000
      7       9.2360      0.00000
      8      13.5934      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.7481      2.00000
      2      -1.1281      2.00000
      3       4.6491      2.00000
      4       4.7074      2.00000
      5       7.4154      0.00000
      6       9.1680      0.00000
      7       9.2365      0.00000
      8      13.5988      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7806      2.00000
      2      -1.0593      2.00000
      3       4.6545      2.00000
      4       4.6693      2.00000
      5       7.3970      0.00000
      6       9.1675      0.00000
      7       9.1848      0.00000
      8      13.5745      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0117      2.00000
      2       2.3582      2.00000
      3       3.9683      2.00000
      4       3.9876      2.00000
      5       6.9889      0.00000
      6       8.9893      0.00000
      7      11.6231      0.00000
      8      11.6243      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0117      2.00000
      2       2.3585      2.00000
      3       3.9629      2.00000
      4       3.9927      2.00000
      5       6.9888      0.00000
      6       8.9895      0.00000
      7      11.6226      0.00000
      8      11.6249      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0117      2.00000
      2       2.3586      2.00000
      3       3.9616      2.00000
      4       3.9939      2.00000
      5       6.9888      0.00000
      6       8.9896      0.00000
      7      11.6225      0.00000
      8      11.6251      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3700      2.00000
      2      -0.5193      2.00000
      3       2.3254      2.00000
      4       3.6720      2.00000
      5       7.3880      0.00000
      6      10.2988      0.00000
      7      11.6161      0.00000
      8      11.7779      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.3711      2.00000
      2      -0.5146      2.00000
      3       2.3156      2.00000
      4       3.6776      2.00000
      5       7.3951      0.00000
      6      10.2912      0.00000
      7      11.6182      0.00000
      8      11.7676      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.3665      2.00000
      2      -0.5281      2.00000
      3       2.3247      2.00000
      4       3.6778      2.00000
      5       7.3958      0.00000
      6      10.2914      0.00000
      7      11.6191      0.00000
      8      11.7774      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3653      2.00000
      2      -0.5376      2.00000
      3       2.3615      2.00000
      4       3.6513      2.00000
      5       7.3649      0.00000
      6      10.3233      0.00000
      7      11.6157      0.00000
      8      11.8096      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3864      2.00000
      2      -0.4764      2.00000
      3       2.3215      2.00000
      4       3.6492      2.00000
      5       7.3604      0.00000
      6      10.3246      0.00000
      7      11.6117      0.00000
      8      11.7649      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3709      2.00000
      2      -0.5168      2.00000
      3       2.3234      2.00000
      4       3.6722      2.00000
      5       7.3882      0.00000
      6      10.2984      0.00000
      7      11.6160      0.00000
      8      11.7758      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3690      2.00000
      2      -0.5282      2.00000
      3       2.3606      2.00000
      4       3.6465      2.00000
      5       7.3587      0.00000
      6      10.3291      0.00000
      7      11.6139      0.00000
      8      11.8074      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.3867      2.00000
      2      -0.4739      2.00000
      3       2.3117      2.00000
      4       3.6562      2.00000
      5       7.3688      0.00000
      6      10.3156      0.00000
      7      11.6136      0.00000
      8      11.7558      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3664      2.00000
      2      -0.5286      2.00000
      3       2.3264      2.00000
      4       3.6766      2.00000
      5       7.3942      0.00000
      6      10.2930      0.00000
      7      11.6186      0.00000
      8      11.7792      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3698      2.00000
      2      -0.5261      2.00000
      3       2.3604      2.00000
      4       3.6454      2.00000
      5       7.3574      0.00000
      6      10.3304      0.00000
      7      11.6136      0.00000
      8      11.8069      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.3865      2.00000
      2      -0.4759      2.00000
      3       2.3197      2.00000
      4       3.6505      2.00000
      5       7.3620      0.00000
      6      10.3230      0.00000
      7      11.6120      0.00000
      8      11.7633      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.3703      2.00000
      2      -0.5167      2.00000
      3       2.3158      2.00000
      4       3.6787      2.00000
      5       7.3965      0.00000
      6      10.2899      0.00000
      7      11.6188      0.00000
      8      11.7679      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0453      2.00000
      2       0.3781      2.00000
      3       2.1112      2.00000
      4       4.5551      2.00000
      5       8.3203      0.00000
      6      10.6378      0.00000
      7      11.0078      0.00000
      8      12.0116      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0434      2.00000
      2       0.3699      2.00000
      3       2.1120      2.00000
      4       4.5620      2.00000
      5       8.3273      0.00000
      6      10.6305      0.00000
      7      11.0110      0.00000
      8      12.0080      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -4.0430      2.00000
      2       0.3680      2.00000
      3       2.1122      2.00000
      4       4.5636      2.00000
      5       8.3289      0.00000
      6      10.6289      0.00000
      7      11.0117      0.00000
      8      12.0072      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0517      2.00000
      2       0.4057      2.00000
      3       2.1097      2.00000
      4       4.5301      2.00000
      5       8.2983      0.00000
      6      10.6606      0.00000
      7      10.9984      0.00000
      8      12.0230      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.0540      2.00000
      2       0.4159      2.00000
      3       2.1089      2.00000
      4       4.5212      2.00000
      5       8.2899      0.00000
      6      10.6694      0.00000
      7      10.9949      0.00000
      8      12.0272      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.0536      2.00000
      2       0.4140      2.00000
      3       2.1091      2.00000
      4       4.5229      2.00000
      5       8.2915      0.00000
      6      10.6678      0.00000
      7      10.9955      0.00000
      8      12.0264      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9591      2.00000
      2      -1.9324      2.00000
      3       3.0069      2.00000
      4       3.0219      2.00000
      5       6.5561      0.00000
      6       6.5764      0.00000
      7      15.9823      0.00000
      8      15.9882      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.9672      2.00000
      2      -1.9242      2.00000
      3       3.0025      2.00000
      4       3.0261      2.00000
      5       6.5499      0.00000
      6       6.5826      0.00000
      7      15.9803      0.00000
      8      15.9900      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.9690      2.00000
      2      -1.9223      2.00000
      3       3.0015      2.00000
      4       3.0270      2.00000
      5       6.5485      0.00000
      6       6.5840      0.00000
      7      15.9798      0.00000
      8      15.9904      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8002      2.00000
      2      -1.7613      2.00000
      3       1.9979      2.00000
      4       2.0215      2.00000
      5      10.1097      0.00000
      6      10.1512      0.00000
      7      10.8660      0.00000
      8      10.8677      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.8050      2.00000
      2      -1.7563      2.00000
      3       1.9949      2.00000
      4       2.0243      2.00000
      5      10.1046      0.00000
      6      10.1568      0.00000
      7      10.8653      0.00000
      8      10.8678      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -1.8014      2.00000
      2      -1.7601      2.00000
      3       1.9972      2.00000
      4       2.0222      2.00000
      5      10.1085      0.00000
      6      10.1526      0.00000
      7      10.8658      0.00000
      8      10.8678      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
 18.407  25.681   0.000   0.000   0.000   0.000   0.000   0.000
 25.681  35.834   0.000   0.000   0.000   0.001   0.000   0.001
  0.000   0.000   4.178  -0.000  -0.000   7.785  -0.000  -0.000
  0.000   0.000  -0.000   4.178  -0.000  -0.000   7.785  -0.000
  0.000   0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785
  0.000   0.001   7.785  -0.000  -0.000  14.518  -0.000  -0.000
  0.000   0.000  -0.000   7.785  -0.000  -0.000  14.518  -0.000
  0.000   0.001  -0.000  -0.000   7.785  -0.000  -0.000  14.518
 total augmentation occupancy for first ion, spin component:            1
  5.754  -2.181   0.015   0.009   0.014  -0.005  -0.003  -0.004
 -2.181   0.920  -0.008  -0.004  -0.007   0.002   0.001   0.002
  0.015  -0.008   3.019  -0.015  -0.009  -0.678   0.005   0.003
  0.009  -0.004  -0.015   3.019  -0.016   0.005  -0.678   0.005
  0.014  -0.007  -0.009  -0.016   3.019   0.003   0.005  -0.678
 -0.005   0.002  -0.678   0.005   0.003   0.162  -0.001  -0.001
 -0.003   0.001   0.005  -0.678   0.005  -0.001   0.162  -0.002
 -0.004   0.002   0.003   0.005  -0.678  -0.001  -0.002   0.162


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


    CHARGE:  cpu time      0.0422: real time      0.0423
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.1011: real time      0.1011
    STRESS:  cpu time      0.3180: real time      0.3181
    FORCOR:  cpu time      0.0053: real time      0.0053
    FORHAR:  cpu time      0.0013: real time      0.0013
    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     3.36415     3.36415     3.36415
  Ewald     -76.18790   -76.18850   -76.18580    -0.33497    -0.53411    -0.57872
  Hartree     5.08156     5.08153     5.08168    -0.03734    -0.05951    -0.06448
  E(xc)     -25.42335   -25.42334   -25.42338     0.00297     0.00476     0.00516
  Local     -29.39569   -29.39507   -29.39785     0.35224     0.56139     0.60824
  n-local    77.54324    77.54306    77.54388    -0.07025    -0.11234    -0.12175
  augment   -11.51535   -11.51534   -11.51539     0.00307     0.00493     0.00534
  Kinetic    57.18857    57.18862    57.18837     0.04441     0.07048     0.07633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.65522     0.65509     0.65566    -0.03987    -0.06441    -0.06988
  in kB      26.22762    26.22242    26.24535    -1.59607    -2.57806    -2.79722
  external pressure =       26.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.02 kB
  total pressure  =     27.25 kB
  Total+kin.    27.419      27.620      26.717      -0.306      -1.766      -2.048

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.163E+00 0.177E+00 0.995E-01   -.162E+00 -.175E+00 -.992E-01   -.957E-01 -.104E+00 -.587E-01   -.246E-03 -.270E-03 -.129E-03
   -.163E+00 -.177E+00 -.995E-01   0.162E+00 0.175E+00 0.992E-01   0.957E-01 0.104E+00 0.587E-01   0.246E-03 0.269E-03 0.128E-03
 -----------------------------------------------------------------------------------------------
   -.108E-06 0.486E-05 0.236E-05   0.139E-15 -.139E-15 -.763E-15   -.296E-06 -.362E-05 -.210E-05   0.365E-06 -.132E-05 -.870E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.68215      0.68244      0.68089        -0.094758     -0.102827     -0.058508
      4.74785      4.74756      4.74911         0.094758      0.102827      0.058507
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.65578598 eV

  energy  without entropy=      -10.65578598  energy(sigma->0) =      -10.65578598
 d Force =-0.4588556E-03[-0.549E-03,-0.368E-03]  d Energy =-0.4590721E-03 0.217E-06
 d Force =-0.7828330E-03[-0.936E-03,-0.629E-03]  d Ewald  =-0.7831514E-03 0.318E-06
 


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


    POTLOK:  cpu time      0.0115: real time      0.0115


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


           RANDOM_SEED =         344587632               12                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.655786  see above
  kinetic energy EKIN   =         0.037962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.69 K)
  nose potential ES     =        -0.000014
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -10.617837 eV

  maximum distance moved by ions :      0.35E-03

      MLFF:  cpu time      0.0012: real time      0.0017
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0430: real time      0.0430
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0403: real time      0.0403
     LOOP+:  cpu time      1.3422: real time      1.3436


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




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


    POTLOK:  cpu time      0.0055: real time      0.0055
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      0.3442: real time      0.3443
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0369: real time      0.0369
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      0.3958: real time      0.3960

 eigenvalue-minimisations  :   640
 total energy-change (2. order) : 0.6391634E-03  (-0.1849132E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533954 magnetization 

 Broyden mixing:
  rms(total) = 0.15490E-02    rms(broyden)= 0.15489E-02
  rms(prec ) = 0.23665E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56102644
  -Hartree energ DENC   =       -15.24499461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92274317
  PAW double counting   =       884.56106531     -849.60750099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.62339258
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65514661 eV

  energy without entropy =      -10.65514661  energy(sigma->0) =      -10.65514661


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




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


    POTLOK:  cpu time      0.0056: real time      0.0056
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.4174: real time      0.4175
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0373: real time      0.0373
    MIXING:  cpu time      0.0046: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      0.4694: real time      0.4695

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.5566154E-05  (-0.5555145E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533843 magnetization 

 Broyden mixing:
  rms(total) = 0.65332E-03    rms(broyden)= 0.65329E-03
  rms(prec ) = 0.15240E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1284
  1.1284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56102644
  -Hartree energ DENC   =       -15.24486782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92276074
  PAW double counting   =       884.36212582     -849.40855325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.62326955
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65515218 eV

  energy without entropy =      -10.65515218  energy(sigma->0) =      -10.65515218


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




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


    POTLOK:  cpu time      0.0057: real time      0.0057
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      0.3241: real time      0.3241
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3345: real time      0.3346

 eigenvalue-minimisations  :   584
 total energy-change (2. order) : 0.9265345E-07  (-0.5583573E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4533843 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36414726
  Ewald energy   TEWEN  =      -228.56102644
  -Hartree energ DENC   =       -15.24487771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.92275151
  PAW double counting   =       884.47611388     -849.52255878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.62328776
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65515209 eV

  energy without entropy =      -10.65515209  energy(sigma->0) =      -10.65515209


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.1750       2 -83.1750
 
 
 
 E-fermi :   6.1685     XC(G=0):  -9.3839     alpha+bet :-11.9845

 val. band max:        5.9542078446   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5426092311   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.5884013865
 Fermi energy:         6.1684575695

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0950      2.00000
      2       5.8216      2.00000
      3       5.8467      2.00000
      4       5.9542      2.00000
      5       8.3745      0.00000
      6       8.4367      0.00000
      7       8.4518      0.00000
      8       9.2554      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2933      2.00000
      2       1.9316      2.00000
      3       5.0720      2.00000
      4       5.1621      2.00000
      5       7.9039      0.00000
      6       9.3237      0.00000
      7       9.4138      0.00000
      8      12.7961      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2936      2.00000
      2       1.9341      2.00000
      3       5.0701      2.00000
      4       5.1616      2.00000
      5       7.9026      0.00000
      6       9.3220      0.00000
      7       9.4135      0.00000
      8      12.7971      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.2922      2.00000
      2       1.9203      2.00000
      3       5.0829      2.00000
      4       5.1621      2.00000
      5       7.9097      0.00000
      6       9.3337      0.00000
      7       9.4129      0.00000
      8      12.7917      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.2983      2.00000
      2       1.9838      2.00000
      3       5.0813      2.00000
      4       5.1014      2.00000
      5       7.8789      0.00000
      6       9.3377      0.00000
      7       9.3580      0.00000
      8      12.8179      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7524      2.00000
      2      -1.1196      2.00000
      3       4.6324      2.00000
      4       4.7205      2.00000
      5       7.4129      0.00000
      6       9.1473      0.00000
      7       9.2507      0.00000
      8      13.5955      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7541      2.00000
      2      -1.1160      2.00000
      3       4.6308      2.00000
      4       4.7203      2.00000
      5       7.4119      0.00000
      6       9.1451      0.00000
      7       9.2500      0.00000
      8      13.5942      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.7445      2.00000
      2      -1.1361      2.00000
      3       4.6414      2.00000
      4       4.7189      2.00000
      5       7.4174      0.00000
      6       9.1597      0.00000
      7       9.2508      0.00000
      8      13.6015      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.7876      2.00000
      2      -1.0446      2.00000
      3       4.6485      2.00000
      4       4.6681      2.00000
      5       7.3930      0.00000
      6       9.1590      0.00000
      7       9.1821      0.00000
      8      13.5691      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0118      2.00000
      2       2.3576      2.00000
      3       3.9653      2.00000
      4       3.9913      2.00000
      5       6.9887      0.00000
      6       8.9891      0.00000
      7      11.6229      0.00000
      8      11.6243      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0118      2.00000
      2       2.3581      2.00000
      3       3.9580      2.00000
      4       3.9979      2.00000
      5       6.9886      0.00000
      6       8.9895      0.00000
      7      11.6222      0.00000
      8      11.6253      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.0119      2.00000
      2       2.3583      2.00000
      3       3.9563      2.00000
      4       3.9994      2.00000
      5       6.9885      0.00000
      6       8.9896      0.00000
      7      11.6221      0.00000
      8      11.6254      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3691      2.00000
      2      -0.5218      2.00000
      3       2.3235      2.00000
      4       3.6753      2.00000
      5       7.3912      0.00000
      6      10.2952      0.00000
      7      11.6148      0.00000
      8      11.7790      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.3706      2.00000
      2      -0.5156      2.00000
      3       2.3105      2.00000
      4       3.6827      2.00000
      5       7.4007      0.00000
      6      10.2850      0.00000
      7      11.6179      0.00000
      8      11.7650      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.3644      2.00000
      2      -0.5335      2.00000
      3       2.3226      2.00000
      4       3.6829      2.00000
      5       7.4016      0.00000
      6      10.2854      0.00000
      7      11.6192      0.00000
      8      11.7778      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3629      2.00000
      2      -0.5461      2.00000
      3       2.3717      2.00000
      4       3.6475      2.00000
      5       7.3606      0.00000
      6      10.3273      0.00000
      7      11.6158      0.00000
      8      11.8199      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3909      2.00000
      2      -0.4647      2.00000
      3       2.3184      2.00000
      4       3.6447      2.00000
      5       7.3547      0.00000
      6      10.3294      0.00000
      7      11.6101      0.00000
      8      11.7605      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3703      2.00000
      2      -0.5184      2.00000
      3       2.3209      2.00000
      4       3.6755      2.00000
      5       7.3914      0.00000
      6      10.2948      0.00000
      7      11.6147      0.00000
      8      11.7762      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3677      2.00000
      2      -0.5336      2.00000
      3       2.3704      2.00000
      4       3.6411      2.00000
      5       7.3524      0.00000
      6      10.3352      0.00000
      7      11.6133      0.00000
      8      11.8170      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -3.3913      2.00000
      2      -0.4614      2.00000
      3       2.3055      2.00000
      4       3.6540      2.00000
      5       7.3658      0.00000
      6      10.3172      0.00000
      7      11.6129      0.00000
      8      11.7483      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -3.3644      2.00000
      2      -0.5341      2.00000
      3       2.3249      2.00000
      4       3.6813      2.00000
      5       7.3995      0.00000
      6      10.2876      0.00000
      7      11.6185      0.00000
      8      11.7803      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -3.3688      2.00000
      2      -0.5308      2.00000
      3       2.3702      2.00000
      4       3.6397      2.00000
      5       7.3506      0.00000
      6      10.3370      0.00000
      7      11.6129      0.00000
      8      11.8163      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.3910      2.00000
      2      -0.4641      2.00000
      3       2.3160      2.00000
      4       3.6464      2.00000
      5       7.3567      0.00000
      6      10.3272      0.00000
      7      11.6105      0.00000
      8      11.7584      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -3.3696      2.00000
      2      -0.5183      2.00000
      3       2.3108      2.00000
      4       3.6840      2.00000
      5       7.4025      0.00000
      6      10.2834      0.00000
      7      11.6187      0.00000
      8      11.7653      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0444      2.00000
      2       0.3735      2.00000
      3       2.1112      2.00000
      4       4.5595      2.00000
      5       8.3235      0.00000
      6      10.6343      0.00000
      7      11.0087      0.00000
      8      12.0096      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -4.0419      2.00000
      2       0.3625      2.00000
      3       2.1124      2.00000
      4       4.5687      2.00000
      5       8.3329      0.00000
      6      10.6245      0.00000
      7      11.0131      0.00000
      8      12.0049      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -4.0413      2.00000
      2       0.3601      2.00000
      3       2.1126      2.00000
      4       4.5708      2.00000
      5       8.3350      0.00000
      6      10.6223      0.00000
      7      11.0141      0.00000
      8      12.0038      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -4.0529      2.00000
      2       0.4101      2.00000
      3       2.1095      2.00000
      4       4.5260      2.00000
      5       8.2945      0.00000
      6      10.6642      0.00000
      7      10.9965      0.00000
      8      12.0247      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -4.0560      2.00000
      2       0.4237      2.00000
      3       2.1084      2.00000
      4       4.5142      2.00000
      5       8.2834      0.00000
      6      10.6760      0.00000
      7      10.9919      0.00000
      8      12.0303      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -4.0554      2.00000
      2       0.4212      2.00000
      3       2.1086      2.00000
      4       4.5164      2.00000
      5       8.2854      0.00000
      6      10.6739      0.00000
      7      10.9927      0.00000
      8      12.0293      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9636      2.00000
      2      -1.9282      2.00000
      3       3.0044      2.00000
      4       3.0246      2.00000
      5       6.5527      0.00000
      6       6.5795      0.00000
      7      15.9816      0.00000
      8      15.9893      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.9744      2.00000
      2      -1.9172      2.00000
      3       2.9986      2.00000
      4       3.0300      2.00000
      5       6.5444      0.00000
      6       6.5878      0.00000
      7      15.9788      0.00000
      8      15.9916      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.9768      2.00000
      2      -1.9148      2.00000
      3       2.9973      2.00000
      4       3.0313      2.00000
      5       6.5426      0.00000
      6       6.5897      0.00000
      7      15.9782      0.00000
      8      15.9922      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8067      2.00000
      2      -1.7551      2.00000
      3       1.9940      2.00000
      4       2.0255      2.00000
      5      10.1025      0.00000
      6      10.1574      0.00000
      7      10.8662      0.00000
      8      10.8682      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -1.8131      2.00000
      2      -1.7484      2.00000
      3       1.9900      2.00000
      4       2.0292      2.00000
      5      10.0958      0.00000
      6      10.1650      0.00000
      7      10.8651      0.00000
      8      10.8682      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -1.8083      2.00000
      2      -1.7535      2.00000
      3       1.9930      2.00000
      4       2.0264      2.00000
      5      10.1008      0.00000
      6      10.1593      0.00000
      7      10.8659      0.00000
      8      10.8682      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
 18.407  25.681   0.000   0.000   0.000   0.001   0.000   0.001
 25.681  35.834   0.000   0.000   0.000   0.001   0.000   0.001
  0.000   0.000   4.178  -0.000  -0.000   7.785  -0.000  -0.000
  0.000   0.000  -0.000   4.178  -0.000  -0.000   7.785  -0.000
  0.000   0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785
  0.001   0.001   7.785  -0.000  -0.000  14.518  -0.000  -0.000
  0.000   0.000  -0.000   7.785  -0.000  -0.000  14.518  -0.000
  0.001   0.001  -0.000  -0.000   7.785  -0.000  -0.000  14.518
 total augmentation occupancy for first ion, spin component:            1
  5.754  -2.181   0.020   0.011   0.019  -0.006  -0.004  -0.006
 -2.181   0.920  -0.010  -0.006  -0.009   0.003   0.002   0.003
  0.020  -0.010   3.019  -0.020  -0.012  -0.678   0.006   0.004
  0.011  -0.006  -0.020   3.019  -0.022   0.006  -0.678   0.007
  0.019  -0.009  -0.012  -0.022   3.019   0.004   0.007  -0.678
 -0.006   0.003  -0.678   0.006   0.004   0.162  -0.002  -0.001
 -0.004   0.002   0.006  -0.678   0.007  -0.002   0.162  -0.002
 -0.006   0.003   0.004   0.007  -0.678  -0.001  -0.002   0.162


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


    CHARGE:  cpu time      0.0400: real time      0.0400
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.1008: real time      0.1008
    STRESS:  cpu time      0.3196: real time      0.3197
    FORCOR:  cpu time      0.0054: real time      0.0054
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0049: real time      0.0049
    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     3.36415     3.36415     3.36415
  Ewald     -76.18792   -76.18899   -76.18422    -0.44468    -0.70972    -0.76908
  Hartree     5.08158     5.08152     5.08179    -0.04962    -0.07915    -0.08576
  E(xc)     -25.42338   -25.42336   -25.42344     0.00396     0.00635     0.00688
  Local     -29.39587   -29.39476   -29.39970     0.46816     0.74675     0.80917
  n-local    77.54392    77.54359    77.54505    -0.09346    -0.14973    -0.16231
  augment   -11.51544   -11.51542   -11.51549     0.00405     0.00650     0.00705
  Kinetic    57.18896    57.18906    57.18863     0.05911     0.09379     0.10158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.65600     0.65577     0.65678    -0.05248    -0.08520    -0.09247
  in kB      26.25861    26.24974    26.28990    -2.10060    -3.41049    -3.70137
  external pressure =       26.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.01 kB
  total pressure  =     27.27 kB
  Total+kin.    27.433      27.628      26.755      -0.828      -2.610      -2.962

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.03
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.184162063  0.184162063  0.184162063
     2.715000000  0.000000000  2.715000000     0.184162063 -0.184162063  0.184162063
     2.715000000  2.715000000  0.000000000     0.184162063  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.839589822  3.839589822     0.318978049  0.318978049  0.318978049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.216E+00 0.235E+00 0.131E+00   -.214E+00 -.232E+00 -.130E+00   -.127E+00 -.138E+00 -.771E-01   -.498E-03 -.549E-03 -.270E-03
   -.216E+00 -.235E+00 -.131E+00   0.214E+00 0.232E+00 0.130E+00   0.127E+00 0.138E+00 0.771E-01   0.498E-03 0.549E-03 0.270E-03
 -----------------------------------------------------------------------------------------------
   -.350E-06 0.599E-06 0.418E-06   0.222E-15 -.139E-15 -.722E-15   0.347E-06 -.352E-06 -.396E-06   -.256E-07 -.156E-06 -.710E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.68328      0.68365      0.68160        -0.125398     -0.136150     -0.076945
      4.74672      4.74635      4.74840         0.125398      0.136150      0.076945
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.65515209 eV

  energy  without entropy=      -10.65515209  energy(sigma->0) =      -10.65515209
 d Force =-0.6334145E-03[-0.721E-03,-0.545E-03]  d Energy =-0.6338892E-03 0.475E-06
 d Force =-0.1079348E-02[-0.123E-02,-0.930E-03]  d Ewald  =-0.1079659E-02 0.311E-06
 


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


    POTLOK:  cpu time      0.0117: real time      0.0117


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


           RANDOM_SEED =         344587632               12                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -10.655152  see above
  kinetic energy EKIN   =         0.037360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.03 K)
  nose potential ES     =        -0.000045
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =       -10.617836 eV

  maximum distance moved by ions :      0.35E-03


 mean value of Nose-termostat <S>:    -0.000 mean value of <T> :   295.829
 mean temperature <T/S>/<1/S>  :   300.000

 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.0459: real time      0.0470
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0393: real time      0.0393
    POTLOK:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.0530: real time      0.0530
     LOOP+:  cpu time      1.8475: real time      1.8498
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    62679. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       2420. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      14541. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.941
                            User time (sec):       11.787
                          System time (sec):        1.154
                         Elapsed time (sec):       13.268
  
                   Maximum memory used (kb):     1532364.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       340512
                          Major page faults:           21
                 Voluntary context switches:         3818
