 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  14:52:27
 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 = H2 small OER teaching
   ENCUT = 520
   EDIFF = 1e-6
   EDIFFG = -.02
   PREC = Accurate
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   NSW = 100
   IBRION = 2
   ISIF = 2
   POTIM = .3
   ISTART = 0
   ICHARG = 2
   LWAVE = .TRUE.
   LCHARG = .FALSE.
   LH5 = .FALSE.
   ISMEAR = 0
   SIGMA = .05
   ALGO = Normal
   NELM = 160
   ISPIN = 1
   NBANDS = 16

 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 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 =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
 
 
 POSCAR: H
  positions in cartesian coordinates
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.531-   2 0.74
   2  0.500  0.500  0.469-   1 0.74
 

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 :    1728.0000

  direct lattice vectors                    reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.530715250
     0.500000000  0.500000000  0.469284750

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

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

 
 
 KPOINTS: TeachingGammaCentred                    

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083333333  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.083333333  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.083333333     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083333333  0.083333333  0.083333333

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      3   non local SUM 2l+1 LMDIM =      5
   total plane-waves  NPLWV = 729000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2250
   dimension x,y,z NGX =    90 NGY =   90 NGZ =   90
   dimension x,y,z NGXF=   180 NGYF=  180 NGZF=  180
   support grid    NGXF=   180 NGYF=  180 NGZF=  180
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.47, 12.47, 12.47 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.94, 24.94, 24.94 a.u.

 SYSTEM =  H2 small OER teaching                   
 POSCAR =  H                                       

 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  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  22.31 22.31 22.31*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  400.0 eV  augmentation charge cutoff
   NELM   =    160;   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 = -.2E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.3000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.21E+47 mass=  -0.329E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00
  Ionic Valenz
   ZVAL   =   1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       2.0000    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 =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     864.00      5830.56
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.171885  0.324815  0.401975  0.029544
  Thomas-Fermi vector in A             =   0.884041
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      T    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


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


 conjugate gradient relaxation of ions
 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            15
 reciprocal scheme for non local part
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      520.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 
 k-points in units of 2pi/SCALE and weight: TeachingGammaCentred                    
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: TeachingGammaCentred                    
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.53071525
   0.50000000  0.50000000  0.46928475
 
 position of ions in cartesian coordinates  (Angst):
   6.00000000  6.00000000  6.36858300
   6.00000000  6.00000000  5.63141700
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   46585

 maximum and minimum number of plane-waves per node :     46585    46585

 maximum number of plane-waves:     46585
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   22   IZMAX=   22
   IXMIN=  -22   IYMIN=  -22   IZMIN=  -22


 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   557199. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3354. kBytes
   fftplans                                :     200616. kBytes
   grid                                    :     311299. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :      11928. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 45   NGZ = 45
  (NGX  =180   NGY  =180   NGZ  =180)
  gives a total of  91125 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       2.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          1992 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.148
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0015: real time      0.0015


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




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


    POTLOK:  cpu time      0.1439: real time      0.1440
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.3301: real time      0.3374
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.5389: real time      0.5464

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2474738E+01  (-0.5309986E+02)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -22.00187949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35838768
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -22.52717729
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.47473796 eV

  energy without entropy =       -2.47473796  energy(sigma->0) =       -2.47473796


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




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


     EDDAV:  cpu time      0.0720: real time      0.0722
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0721: real time      0.0722

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4824155E+01  (-0.4810393E+01)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -22.00187949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35838768
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.35133242
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.29889309 eV

  energy without entropy =       -7.29889309  energy(sigma->0) =       -7.29889309


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




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


     EDDAV:  cpu time      0.0818: real time      0.0818
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0818: real time      0.0819

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1832312E+00  (-0.1832192E+00)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -22.00187949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35838768
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.53456365
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.48212432 eV

  energy without entropy =       -7.48212432  energy(sigma->0) =       -7.48212432


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




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


     EDDAV:  cpu time      0.0605: real time      0.0607
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0605: real time      0.0607

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1344759E-03  (-0.1344754E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -22.00187949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35838768
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.53469813
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.48225880 eV

  energy without entropy =       -7.48225880  energy(sigma->0) =       -7.48225880


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




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


     EDDAV:  cpu time      0.0809: real time      0.0810
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2650: real time      0.2651
    MIXING:  cpu time      0.1752: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      0.5211: real time      0.5213

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7291095E-06  (-0.7291088E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0477645 magnetization 

 Broyden mixing:
  rms(total) = 0.45786E+00    rms(broyden)= 0.45780E+00
  rms(prec ) = 0.55061E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -22.00187949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35838768
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.53469885
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.48225953 eV

  energy without entropy =       -7.48225953  energy(sigma->0) =       -7.48225953


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




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


    POTLOK:  cpu time      0.1080: real time      0.1081
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0604: real time      0.0604
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1688: real time      0.1688
    MIXING:  cpu time      0.1756: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      0.5785: real time      0.5787

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4619582E+00  (-0.2115646E-01)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0458367 magnetization 

 Broyden mixing:
  rms(total) = 0.24981E+00    rms(broyden)= 0.24981E+00
  rms(prec ) = 0.30485E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1769
  2.1769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -24.55305967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.72287955
  PAW double counting   =        10.95825482      -10.99117294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.87088978
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.02030131 eV

  energy without entropy =       -7.02030131  energy(sigma->0) =       -7.02030131


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




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


    POTLOK:  cpu time      0.1099: real time      0.1101
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0597: real time      0.0598
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1805: real time      0.1805
    MIXING:  cpu time      0.1694: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      0.5847: real time      0.5849

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2547944E+00  (-0.4995755E-01)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0428171 magnetization 

 Broyden mixing:
  rms(total) = 0.29864E-01    rms(broyden)= 0.29844E-01
  rms(prec ) = 0.38317E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5525
  2.5525  2.5525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -28.46325937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29047462
  PAW double counting   =        24.18527569      -24.24283072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.24885386
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76550694 eV

  energy without entropy =       -6.76550694  energy(sigma->0) =       -6.76550694


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




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


    POTLOK:  cpu time      0.1058: real time      0.1059
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0601: real time      0.0601
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1660: real time      0.1661
    MIXING:  cpu time      0.1706: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      0.5678: real time      0.5680

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3458712E-02  (-0.4145401E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0429393 magnetization 

 Broyden mixing:
  rms(total) = 0.23509E-01    rms(broyden)= 0.23508E-01
  rms(prec ) = 0.30173E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0005
  0.9017  2.7652  2.3345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -28.39355868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26560032
  PAW double counting   =        22.93385241      -22.98476183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.30378457
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76896565 eV

  energy without entropy =       -6.76896565  energy(sigma->0) =       -6.76896565


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




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


    POTLOK:  cpu time      0.1073: real time      0.1073
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0697: real time      0.0697
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1756: real time      0.1756
    MIXING:  cpu time      0.1716: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      0.5894: real time      0.5894

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4032810E-02  (-0.4254478E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0426842 magnetization 

 Broyden mixing:
  rms(total) = 0.39597E-02    rms(broyden)= 0.39576E-02
  rms(prec ) = 0.79648E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5687
  0.9812  3.6530  3.3857  2.2547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -28.83266104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32493877
  PAW double counting   =        24.30424994      -24.35722165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.91792558
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76493284 eV

  energy without entropy =       -6.76493284  energy(sigma->0) =       -6.76493284


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




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


    POTLOK:  cpu time      0.1059: real time      0.1060
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1723: real time      0.1725
    MIXING:  cpu time      0.1731: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      0.5763: real time      0.5766

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2205303E-02  (-0.9544476E-04)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0426080 magnetization 

 Broyden mixing:
  rms(total) = 0.33860E-02    rms(broyden)= 0.33855E-02
  rms(prec ) = 0.43319E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2267
  4.3362  2.6819  2.3099  0.9027  0.9027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -29.00538415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33898630
  PAW double counting   =        24.18410694      -24.23795703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.76057692
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76713815 eV

  energy without entropy =       -6.76713815  energy(sigma->0) =       -6.76713815


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




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


    POTLOK:  cpu time      0.1071: real time      0.1072
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0804: real time      0.0804
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1735: real time      0.1736
    MIXING:  cpu time      0.1737: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      0.6000: real time      0.6001

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1677485E-03  (-0.1348164E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0425941 magnetization 

 Broyden mixing:
  rms(total) = 0.18922E-02    rms(broyden)= 0.18921E-02
  rms(prec ) = 0.30780E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7263
  5.5100  3.9287  2.6973  2.2216  1.0001  1.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -29.01998677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.34030277
  PAW double counting   =        24.24102442      -24.29459251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.74774053
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76730590 eV

  energy without entropy =       -6.76730590  energy(sigma->0) =       -6.76730590


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




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


    POTLOK:  cpu time      0.1075: real time      0.1077
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1846: real time      0.1846
    MIXING:  cpu time      0.1756: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.5927: real time      0.5929

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1862016E-02  (-0.5153344E-04)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0426149 magnetization 

 Broyden mixing:
  rms(total) = 0.11252E-02    rms(broyden)= 0.11252E-02
  rms(prec ) = 0.14530E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4954
  5.5125  3.9351  2.3113  2.3113  0.9691  1.0964  1.3324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -28.98400767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33227005
  PAW double counting   =        24.18887246      -24.24200856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.77798090
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76916791 eV

  energy without entropy =       -6.76916791  energy(sigma->0) =       -6.76916791


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




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


    POTLOK:  cpu time      0.1055: real time      0.1056
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0803: real time      0.0803
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1899
    MIXING:  cpu time      0.1906: real time      0.1906
    --------------------------------------------
      LOOP:  cpu time      0.6314: real time      0.6316

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1763472E-03  (-0.1164251E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0426065 magnetization 

 Broyden mixing:
  rms(total) = 0.63174E-03    rms(broyden)= 0.63174E-03
  rms(prec ) = 0.82891E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7923
  7.0980  4.2512  3.2689  2.5652  2.1945  1.0210  1.0210  0.9182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -28.99621690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33359149
  PAW double counting   =        24.18495557      -24.23834139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.76701975
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76934426 eV

  energy without entropy =       -6.76934426  energy(sigma->0) =       -6.76934426


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




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


    POTLOK:  cpu time      0.1177: real time      0.1178
    SETDIJ:  cpu time      0.0649: real time      0.0650
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1728: real time      0.1728
    MIXING:  cpu time      0.1791: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time      0.5943: real time      0.5945

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1491721E-03  (-0.1572718E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0426028 magnetization 

 Broyden mixing:
  rms(total) = 0.21302E-03    rms(broyden)= 0.21301E-03
  rms(prec ) = 0.34006E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9566
  7.8286  4.7786  3.7041  2.1469  2.5562  2.5562  1.0478  0.9849  1.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -29.00314307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33415854
  PAW double counting   =        24.19787257      -24.25119945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.76086873
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76949343 eV

  energy without entropy =       -6.76949343  energy(sigma->0) =       -6.76949343


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




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


    POTLOK:  cpu time      0.1070: real time      0.1070
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0598: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1887
    MIXING:  cpu time      0.1821: real time      0.1821
    --------------------------------------------
      LOOP:  cpu time      0.6036: real time      0.6037

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5144652E-04  (-0.1427783E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0426037 magnetization 

 Broyden mixing:
  rms(total) = 0.11934E-03    rms(broyden)= 0.11934E-03
  rms(prec ) = 0.15726E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9645
  8.3279  5.3768  3.8778  3.1997  2.4874  2.1779  0.9923  0.9923  1.1062  1.1062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -29.00227647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33382325
  PAW double counting   =        24.19693526      -24.25025090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.76146273
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76954488 eV

  energy without entropy =       -6.76954488  energy(sigma->0) =       -6.76954488


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




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


    POTLOK:  cpu time      0.1052: real time      0.1053
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1683: real time      0.1683
    MIXING:  cpu time      0.1838: real time      0.1838
    --------------------------------------------
      LOOP:  cpu time      0.5822: real time      0.5823

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1289828E-04  (-0.4196301E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0426055 magnetization 

 Broyden mixing:
  rms(total) = 0.97730E-04    rms(broyden)= 0.97727E-04
  rms(prec ) = 0.12408E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1109
  9.2014  5.9375  4.3081  3.2949  2.6394  2.6394  2.1741  0.9811  0.9811  1.0318
  1.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -29.00014388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33348014
  PAW double counting   =        24.19442712      -24.24771352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.76329434
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76955778 eV

  energy without entropy =       -6.76955778  energy(sigma->0) =       -6.76955778


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




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


    POTLOK:  cpu time      0.1059: real time      0.1061
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1699: real time      0.1699
    MIXING:  cpu time      0.1859: real time      0.1859
    --------------------------------------------
      LOOP:  cpu time      0.5866: real time      0.5869

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1004492E-04  (-0.3057789E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0426041 magnetization 

 Broyden mixing:
  rms(total) = 0.38926E-04    rms(broyden)= 0.38925E-04
  rms(prec ) = 0.48554E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0390
  9.4838  6.3136  4.4384  3.4840  2.9357  2.4588  2.1504  0.9653  1.0077  1.0077
  1.0549  1.1679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -29.00211245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33376198
  PAW double counting   =        24.19788741      -24.25119081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.76160066
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76956782 eV

  energy without entropy =       -6.76956782  energy(sigma->0) =       -6.76956782


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




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


    POTLOK:  cpu time      0.1049: real time      0.1050
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0598: real time      0.0598
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2297: real time      0.2298

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9908475E-06  (-0.2483834E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0426041 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.73410568
  -Hartree energ DENC   =       -29.00143169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33366582
  PAW double counting   =        24.19571640      -24.24901353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.76219252
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76956881 eV

  energy without entropy =       -6.76956881  energy(sigma->0) =       -6.76956881


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6904       2 -41.6904
 
 
 
 E-fermi : -10.1355     XC(G=0):  -0.2448     alpha+bet : -0.0320

 val. band max:      -10.3810962623   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1295383361   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.2515579262
 Fermi energy:       -10.1354727809

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3811      2.00000
      2      -0.1295      0.00000
      3       0.3153      0.00000
      4       0.7182      0.00000
      5       0.7182      0.00000
      6       0.8578      0.00000
      7       0.9713      0.00000
      8       0.9761      0.00000
      9       1.2990      0.00000
     10       1.5704      0.00000
     11       1.5704      0.00000
     12       1.9366      0.00000
     13       2.0005      0.00000
     14       2.0152      0.00000
     15       2.0189      0.00000
     16       2.0359      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
 -2.343  -4.038   0.000   0.009  -0.000
 -4.038  -6.873   0.000   0.019  -0.000
  0.000   0.000  -0.338   0.000  -0.000
  0.009   0.019   0.000  -0.317  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.922  -0.408   0.000  -0.386  -0.000
 -0.408   0.057  -0.000   0.054   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.386   0.054  -0.000   0.051   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2274: real time      0.2274
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      0.0331: real time      0.0331
    STRESS:  cpu time      0.1704: real time      0.1704
    FORHAR:  cpu time      0.0199: real time      0.0199
    MIXING:  cpu time      0.1880: real time      0.1880
    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     0.00564     0.00564     0.00564
  Ewald      -2.27463    -2.27463    17.28335     0.00000     0.00000     0.00000
  Hartree     8.93043     8.93043    11.14068     0.00000     0.00000     0.00000
  E(xc)      -6.01380    -6.01380    -5.79512     0.00000     0.00000     0.00000
  Local     -16.58206   -16.58206   -30.10399    -0.00000    -0.00000    -0.00000
  n-local    -5.43474    -5.43474    -6.42606    -0.00000    -0.00000    -0.00000
  augment     0.28335     0.28335     0.20623     0.00000     0.00000    -0.00000
  Kinetic    21.05861    21.05861    13.99132    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02720    -0.02720     0.30206    -0.00000     0.00000    -0.00000
  in kB      -0.02522    -0.02522     0.28006    -0.00000     0.00000    -0.00000
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.399E-06 0.607E-06 -.208E+02   0.112E-19 -.134E-17 0.265E+02   -.154E-06 0.234E-06 -.524E+01   0.511E-06 -.795E-06 0.232E-04
   -.403E-06 0.605E-06 0.208E+02   0.137E-17 0.162E-17 -.265E+02   -.155E-06 0.233E-06 0.524E+01   0.509E-06 -.797E-06 -.319E-04
 -----------------------------------------------------------------------------------------------
   -.802E-06 0.121E-05 0.117E-04   0.138E-17 0.274E-18 0.000E+00   -.310E-06 0.467E-06 0.130E-05   0.102E-05 -.159E-05 -.867E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.36858         0.000000      0.000000      0.458192
      6.00000      6.00000      5.63142        -0.000000     -0.000000     -0.458192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76956881 eV

  energy  without entropy=       -6.76956881  energy(sigma->0) =       -6.76956881
 


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


    POTLOK:  cpu time      0.1889: real time      0.1889


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




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


      MLFF:  cpu time      0.0005: real time      0.0038
    WAVPRE:  cpu time      0.0686: real time      0.0710
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0137: real time      0.0137
     LOOP+:  cpu time      9.6186: real time      9.6355


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




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


    POTLOK:  cpu time      0.1051: real time      0.1052
    SETDIJ:  cpu time      0.0649: real time      0.0650
     EDDAV:  cpu time      0.0803: real time      0.0803
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1800: real time      0.1801
    MIXING:  cpu time      0.1665: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      0.5970: real time      0.5973

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6835079E-03  (-0.2055457E-01)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0409601 magnetization 

 Broyden mixing:
  rms(total) = 0.22676E-01    rms(broyden)= 0.22664E-01
  rms(prec ) = 0.25984E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.05633473
  -Hartree energ DENC   =       -28.77643906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30592525
  PAW double counting   =        24.19625348      -24.24955226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.28235450
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77025133 eV

  energy without entropy =       -6.77025133  energy(sigma->0) =       -6.77025133


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




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


    POTLOK:  cpu time      0.1056: real time      0.1057
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1707: real time      0.1707
    MIXING:  cpu time      0.1671: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      0.5682: real time      0.5684

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7512781E-03  (-0.1090258E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0410488 magnetization 

 Broyden mixing:
  rms(total) = 0.12377E-01    rms(broyden)= 0.12376E-01
  rms(prec ) = 0.14084E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1815
  2.1815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.05633473
  -Hartree energ DENC   =       -28.65723325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28904407
  PAW double counting   =        23.43326770      -23.48484207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.38565226
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76950005 eV

  energy without entropy =       -6.76950005  energy(sigma->0) =       -6.76950005


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




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


    POTLOK:  cpu time      0.1198: real time      0.1199
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0696: real time      0.0696
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1976: real time      0.1976
    MIXING:  cpu time      0.1689: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      0.6210: real time      0.6211

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2639496E-03  (-0.7692276E-04)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411669 magnetization 

 Broyden mixing:
  rms(total) = 0.93282E-03    rms(broyden)= 0.93219E-03
  rms(prec ) = 0.10799E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7789
  1.4654  2.0923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.05633473
  -Hartree energ DENC   =       -28.52241460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27008316
  PAW double counting   =        22.51531271      -22.56485320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.50327993
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76923610 eV

  energy without entropy =       -6.76923610  energy(sigma->0) =       -6.76923610


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




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


    POTLOK:  cpu time      0.1058: real time      0.1059
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1693: real time      0.1694
    MIXING:  cpu time      0.1716: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      0.5717: real time      0.5719

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1641620E-04  (-0.1733744E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411662 magnetization 

 Broyden mixing:
  rms(total) = 0.45044E-03    rms(broyden)= 0.45039E-03
  rms(prec ) = 0.55983E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9433
  1.0096  2.1468  2.6736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.05633473
  -Hartree energ DENC   =       -28.52394565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27045038
  PAW double counting   =        22.47927417      -22.52879938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.50214780
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76925252 eV

  energy without entropy =       -6.76925252  energy(sigma->0) =       -6.76925252


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




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


    POTLOK:  cpu time      0.1097: real time      0.1098
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0605: real time      0.0605
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1754: real time      0.1755
    MIXING:  cpu time      0.1774: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      0.5888: real time      0.5889

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1079248E-04  (-0.1719415E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411669 magnetization 

 Broyden mixing:
  rms(total) = 0.71351E-04    rms(broyden)= 0.71328E-04
  rms(prec ) = 0.17327E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3379
  1.0120  3.5084  2.1969  2.6342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.05633473
  -Hartree energ DENC   =       -28.52161670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27030541
  PAW double counting   =        22.42923362      -22.47870728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.50439412
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76926331 eV

  energy without entropy =       -6.76926331  energy(sigma->0) =       -6.76926331


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1082: real time      0.1083
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0602: real time      0.0602
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1794: real time      0.1795
    MIXING:  cpu time      0.1734: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.5864: real time      0.5866

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5797328E-05  (-0.1423767E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411682 magnetization 

 Broyden mixing:
  rms(total) = 0.64793E-04    rms(broyden)= 0.64789E-04
  rms(prec ) = 0.96350E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1463
  3.8504  2.5982  2.0741  1.0116  1.1974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.05633473
  -Hartree energ DENC   =       -28.51761892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26987596
  PAW double counting   =        22.43423341      -22.48370928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.50796605
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76926911 eV

  energy without entropy =       -6.76926911  energy(sigma->0) =       -6.76926911


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1061: real time      0.1061
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0698: real time      0.0698
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2411: real time      0.2411

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4144291E-06  (-0.4229847E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411682 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.05633473
  -Hartree energ DENC   =       -28.51824468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26999241
  PAW double counting   =        22.43685708      -22.48634259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.50744751
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76926952 eV

  energy without entropy =       -6.76926952  energy(sigma->0) =       -6.76926952


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5270       2 -41.5270
 
 
 
 E-fermi : -10.0101     XC(G=0):  -0.2225     alpha+bet : -0.0320

 val. band max:      -10.2537237562   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1127232420   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1410005141
 Fermi energy:       -10.0100548618

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2537      2.00000
      2      -0.1127      0.00000
      3       0.2350      0.00000
      4       0.7185      0.00000
      5       0.7185      0.00000
      6       0.8886      0.00000
      7       0.9744      0.00000
      8       1.0141      0.00000
      9       1.3191      0.00000
     10       1.5963      0.00000
     11       1.5963      0.00000
     12       1.9518      0.00000
     13       2.0047      0.00000
     14       2.0481      0.00000
     15       2.0484      0.00000
     16       2.0645      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
 -2.342  -4.036   0.000   0.009   0.000
 -4.036  -6.869   0.000   0.017   0.000
  0.000   0.000  -0.339   0.000  -0.000
  0.009   0.017   0.000  -0.321   0.000
  0.000   0.000  -0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.872  -0.410   0.000  -0.358   0.000
 -0.410   0.059  -0.000   0.051  -0.000
  0.000  -0.000   0.000  -0.000   0.000
 -0.358   0.051  -0.000   0.045  -0.000
  0.000  -0.000   0.000  -0.000   0.000


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


    CHARGE:  cpu time      0.2229: real time      0.2229
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0330: real time      0.0330
    STRESS:  cpu time      0.1691: real time      0.1692
    FORHAR:  cpu time      0.0199: real time      0.0199
    MIXING:  cpu time      0.1745: real time      0.1745
    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     0.00564     0.00564     0.00564
  Ewald      -2.27497    -2.27497    16.60628     0.00000     0.00000     0.00000
  Hartree     8.74382     8.74382    11.02976     0.00000     0.00000     0.00000
  E(xc)      -5.94157    -5.94157    -5.72012     0.00000     0.00000     0.00000
  Local     -16.25256   -16.25256   -29.88878    -0.00000    -0.00000    -0.00000
  n-local    -5.27603    -5.27603    -6.17972     0.00000    -0.00000    -0.00000
  augment     0.27231     0.27231     0.20713     0.00000     0.00000     0.00000
  Kinetic    20.69647    20.69647    13.55943    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02688    -0.02688    -0.38038    -0.00000    -0.00000    -0.00000
  in kB      -0.02493    -0.02493    -0.35268    -0.00000    -0.00000    -0.00000
  external pressure =       -0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.116E-08 0.165E-08 -.202E+02   0.732E-08 0.477E-08 0.247E+02   0.713E-09 0.119E-08 -.487E+01   -.673E-08 -.576E-08 -.454E-04
   0.108E-07 0.945E-08 0.202E+02   -.732E-08 -.477E-08 -.247E+02   0.362E-08 0.307E-08 0.487E+01   -.668E-08 -.574E-08 0.453E-04
 -----------------------------------------------------------------------------------------------
   0.968E-08 0.111E-07 0.148E-06   0.139E-17 0.275E-18 0.000E+00   0.433E-08 0.426E-08 0.151E-07   -.134E-07 -.115E-07 -.109E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.38185        -0.000000     -0.000000     -0.454302
      6.00000      6.00000      5.61815         0.000000      0.000000      0.454302
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76926952 eV

  energy  without entropy=       -6.76926952  energy(sigma->0) =       -6.76926952
 d Force = 0.5159582E-04[-0.121E-01, 0.122E-01]  d Energy =-0.2992901E-03 0.351E-03
 d Force = 0.6781949E+00[ 0.654E+00, 0.702E+00]  d Ewald  = 0.6777709E+00 0.424E-03
 


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


    POTLOK:  cpu time      0.1892: real time      0.1892


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


 Steepest descent step on ions:
 trial-energy change:    0.000299  1 .order   -0.000052   -0.012154    0.012050
  (g-gl).g = 0.122E-01      g.g   = 0.122E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.122E-01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.48042  (harmonic =   0.50213) maximal distance =0.00637164
 next E    =    -6.772449   (d E  =  -0.00288)


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


      MLFF:  cpu time      0.0005: real time      0.0011
    WAVPRE:  cpu time      0.0668: real time      0.0668
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0128: real time      0.0128
     LOOP+:  cpu time      4.7781: real time      4.7810


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




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


    POTLOK:  cpu time      0.1071: real time      0.1071
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0596: real time      0.0596
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1756: real time      0.1757
    MIXING:  cpu time      0.1714: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      0.5789: real time      0.5792

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3435298E-02  (-0.5481741E-02)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0420000 magnetization 

 Broyden mixing:
  rms(total) = 0.11574E-01    rms(broyden)= 0.11568E-01
  rms(prec ) = 0.13261E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.40249759
  -Hartree energ DENC   =       -28.63362358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28424343
  PAW double counting   =        22.43440873      -22.48388943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.75592217
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77270440 eV

  energy without entropy =       -6.77270440  energy(sigma->0) =       -6.77270440


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




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


    POTLOK:  cpu time      0.1061: real time      0.1062
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0603: real time      0.0603
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1754: real time      0.1754
    MIXING:  cpu time      0.1731: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      0.5801: real time      0.5802

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1984983E-03  (-0.2844791E-04)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0419596 magnetization 

 Broyden mixing:
  rms(total) = 0.63734E-02    rms(broyden)= 0.63729E-02
  rms(prec ) = 0.72594E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2061
  2.2061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.40249759
  -Hartree energ DENC   =       -28.69416439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29281526
  PAW double counting   =        22.81680553      -22.86713941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.70290151
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77250591 eV

  energy without entropy =       -6.77250591  energy(sigma->0) =       -6.77250591


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




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


    POTLOK:  cpu time      0.1077: real time      0.1078
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0601: real time      0.0602
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1825: real time      0.1826
    MIXING:  cpu time      0.1743: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      0.5898: real time      0.5900

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7125769E-04  (-0.2095309E-04)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418983 magnetization 

 Broyden mixing:
  rms(total) = 0.47257E-03    rms(broyden)= 0.47230E-03
  rms(prec ) = 0.55528E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7398
  1.3938  2.0858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.40249759
  -Hartree energ DENC   =       -28.76547889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30284619
  PAW double counting   =        23.29654383      -23.34793303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.64049135
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243465 eV

  energy without entropy =       -6.77243465  energy(sigma->0) =       -6.77243465


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1072: real time      0.1073
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0808: real time      0.0809
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1702: real time      0.1702
    MIXING:  cpu time      0.1756: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.5988: real time      0.5989

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3912473E-05  (-0.9955771E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418978 magnetization 

 Broyden mixing:
  rms(total) = 0.24370E-03    rms(broyden)= 0.24367E-03
  rms(prec ) = 0.29987E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0026
  1.0436  2.1819  2.7823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.40249759
  -Hartree energ DENC   =       -28.76367577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251182
  PAW double counting   =        23.30602404      -23.35740332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.64197395
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243856 eV

  energy without entropy =       -6.77243856  energy(sigma->0) =       -6.77243856


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




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


    POTLOK:  cpu time      0.1071: real time      0.1073
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1715: real time      0.1715
    MIXING:  cpu time      0.1775: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time      0.5811: real time      0.5812

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3276389E-05  (-0.5932263E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418977 magnetization 

 Broyden mixing:
  rms(total) = 0.47403E-04    rms(broyden)= 0.47395E-04
  rms(prec ) = 0.92516E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7724
  2.6581  2.0831  1.0301  1.3185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.40249759
  -Hartree energ DENC   =       -28.76491801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257936
  PAW double counting   =        23.33475580      -23.38616107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.64077653
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244184 eV

  energy without entropy =       -6.77244184  energy(sigma->0) =       -6.77244184


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1084: real time      0.1085
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0829: real time      0.0829
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2035: real time      0.2035
    MIXING:  cpu time      0.1787: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time      0.6387: real time      0.6390

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2549152E-05  (-0.1038278E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418969 magnetization 

 Broyden mixing:
  rms(total) = 0.49418E-04    rms(broyden)= 0.49416E-04
  rms(prec ) = 0.75307E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1191
  3.8456  2.5765  2.0890  1.0184  1.0659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.40249759
  -Hartree energ DENC   =       -28.76655111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30278332
  PAW double counting   =        23.33399563      -23.38540540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63934544
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244439 eV

  energy without entropy =       -6.77244439  energy(sigma->0) =       -6.77244439


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1202: real time      0.1203
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1702: real time      0.1702
    MIXING:  cpu time      0.1747: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      0.5898: real time      0.5899

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1785208E-05  (-0.1008644E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418969 magnetization 

 Broyden mixing:
  rms(total) = 0.10128E-04    rms(broyden)= 0.10127E-04
  rms(prec ) = 0.26449E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5252
  5.1028  1.0140  1.0395  3.3554  2.4727  2.1669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.40249759
  -Hartree energ DENC   =       -28.76699838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30279695
  PAW double counting   =        23.33172528      -23.38312746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63892118
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244617 eV

  energy without entropy =       -6.77244617  energy(sigma->0) =       -6.77244617


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1076: real time      0.1076
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0596: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1675: real time      0.1676
    MIXING:  cpu time      0.1756: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.5753: real time      0.5755

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2166704E-05  (-0.5495234E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418970 magnetization 

 Broyden mixing:
  rms(total) = 0.13370E-04    rms(broyden)= 0.13370E-04
  rms(prec ) = 0.17663E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4075
  5.5127  3.4294  2.6376  2.0846  1.1353  1.0264  1.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.40249759
  -Hartree energ DENC   =       -28.76695654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30276727
  PAW double counting   =        23.33131764      -23.38271930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63893604
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244834 eV

  energy without entropy =       -6.77244834  energy(sigma->0) =       -6.77244834


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1063: real time      0.1064
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0804: real time      0.0804
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2518: real time      0.2519

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4323891E-06  (-0.5915659E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418970 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.40249759
  -Hartree energ DENC   =       -28.76716467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30279371
  PAW double counting   =        23.33244594      -23.38385029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63875207
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244877 eV

  energy without entropy =       -6.77244877  energy(sigma->0) =       -6.77244877


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6081       2 -41.6081
 
 
 
 E-fermi : -10.0748     XC(G=0):  -0.2386     alpha+bet : -0.0320

 val. band max:      -10.3193760373   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1211774232   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1981986140
 Fermi energy:       -10.0748219652

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3194      2.00000
      2      -0.1212      0.00000
      3       0.2856      0.00000
      4       0.7236      0.00000
      5       0.7236      0.00000
      6       0.8593      0.00000
      7       0.9759      0.00000
      8       0.9793      0.00000
      9       1.2881      0.00000
     10       1.5726      0.00000
     11       1.5726      0.00000
     12       1.9548      0.00000
     13       1.9899      0.00000
     14       2.0111      0.00000
     15       2.0337      0.00000
     16       2.0435      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
 -2.342  -4.037   0.000   0.009  -0.000
 -4.037  -6.871   0.000   0.018  -0.000
  0.000   0.000  -0.339   0.000   0.000
  0.009   0.018   0.000  -0.319  -0.000
 -0.000  -0.000   0.000  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.000  -0.372  -0.000
 -0.410   0.058   0.000   0.053   0.000
 -0.000   0.000   0.000   0.000   0.000
 -0.372   0.053   0.000   0.048   0.000
 -0.000   0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2277: real time      0.2277
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0331: real time      0.0331
    STRESS:  cpu time      0.1697: real time      0.1698
    FORHAR:  cpu time      0.0199: real time      0.0199
    MIXING:  cpu time      0.1775: real time      0.1775
    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     0.00564     0.00564     0.00564
  Ewald      -2.27479    -2.27479    16.95208    -0.00000     0.00000     0.00000
  Hartree     8.84008     8.84008    11.08694    -0.00000     0.00000     0.00000
  E(xc)      -5.97876    -5.97876    -5.75872    -0.00000     0.00000     0.00000
  Local     -16.42250   -16.42250   -30.00175     0.00000    -0.00000    -0.00000
  n-local    -5.35718    -5.35718    -6.30539     0.00000    -0.00000    -0.00000
  augment     0.27787     0.27787     0.20674     0.00000     0.00000     0.00000
  Kinetic    20.88267    20.88267    13.77993     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02697    -0.02697    -0.03454     0.00000     0.00000     0.00000
  in kB      -0.02500    -0.02500    -0.03202     0.00000     0.00000     0.00000
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.308E-08 -.189E-08 -.205E+02   0.371E-08 0.242E-08 0.256E+02   -.792E-09 -.458E-09 -.506E+01   0.377E-09 -.107E-09 -.175E-04
   0.288E-08 0.199E-08 0.205E+02   -.371E-08 -.242E-08 -.256E+02   0.677E-09 0.500E-09 0.506E+01   0.372E-09 -.106E-09 0.175E-04
 -----------------------------------------------------------------------------------------------
   -.199E-09 0.102E-09 -.123E-08   0.138E-17 0.276E-18 0.000E+00   -.115E-09 0.418E-10 -.146E-09   0.749E-09 -.214E-09 0.923E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.37495        -0.000000      0.000000      0.000110
      6.00000      6.00000      5.62505         0.000000     -0.000000     -0.000110
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244877 eV

  energy  without entropy=       -6.77244877  energy(sigma->0) =       -6.77244877
 d Force = 0.3129838E-02[-0.152E-05, 0.626E-02]  d Energy = 0.3179250E-02-0.494E-04
 d Force =-0.3462203E+00[-0.353E+00,-0.340E+00]  d Ewald  =-0.3461629E+00-0.575E-04
 


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


    POTLOK:  cpu time      0.1888: real time      0.1888


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time      5.9164: real time      5.9219
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   557199. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3354. kBytes
   fftplans                                :     200616. kBytes
   grid                                    :     311299. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :      11928. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       25.399
                            User time (sec):       21.679
                          System time (sec):        3.720
                         Elapsed time (sec):       25.937
  
                   Maximum memory used (kb):     2028640.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1782972
                          Major page faults:           18
                 Voluntary context switches:         6037
