 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  15:00:57
 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 = H2O small OER teaching
   ENCUT = 520
   EDIFF = 1e-6
   EDIFFG = -.02
   PREC = Accurate
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   NSW = 1
   IBRION = 5
   ISIF = 2
   ISTART = 1
   ICHARG = 0
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LH5 = .FALSE.
   ISMEAR = 0
   SIGMA = .05
   ALGO = Normal
   NELM = 160
   ISPIN = 1
   NBANDS = 16
   NFREE = 2
   POTIM = .015

 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 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 =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
 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 O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
 
 
 POSCAR: O  H
  positions in direct lattice
  velocities in cartesian coordinates


 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  0.525-   2 0.97   3 0.97
   2  0.500  0.564  0.475-   1 0.97
   3  0.500  0.436  0.475-   1 0.97
 

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  0.500000001  0.524777890
     0.500000000  0.564024813  0.475187951
     0.500000000  0.435975186  0.475187951

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3

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

 
 
 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
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


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




 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 =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 729000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5672
   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 =               1   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 =  H2O small OER teaching                  
 POSCAR =  O  H                                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    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  =  605.4 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL=  0     # 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   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =     73    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     73    inner block; outer block 
   IBRION =      5    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    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  = 0.0150    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 = 0.42E+48 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 =  16.00  1.00
  Ionic Valenz
   ZVAL   =   6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     576.00      3887.04
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.272850  0.515611  1.012913  0.074447
  Thomas-Fermi vector in A             =   1.113822
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 finite differences
 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            12
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      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


 
 old parameters found on file WAVECAR:
  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

 
 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  0.52477789
   0.50000000  0.56402481  0.47518795
   0.50000000  0.43597519  0.47518795
 
 position of ions in cartesian coordinates  (Angst):
   6.00000000  6.00000001  6.29733467
   6.00000000  6.76829776  5.70225542
   6.00000000  5.23170223  5.70225541
 


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


 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   609226. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8198. kBytes
   fftplans                                :     200616. kBytes
   grid                                    :     358473. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :      11930. kBytes
 
     INWAV:  cpu time      0.0099: real time      0.0100
 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

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          5318 (set IRDMAX)


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


 initial charge from wavefunction
 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      0.0017: real time      0.0017


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




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


    POTLOK:  cpu time      0.1470: real time      0.1472
    SETDIJ:  cpu time      0.1008: real time      0.1010
     EDDAV:  cpu time      0.3137: real time      0.3138
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2314: real time      0.2315
    MIXING:  cpu time      0.1692: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time      0.9623: real time      0.9629

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1423335E+02  (-0.2933724E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6916244 magnetization 

 Broyden mixing:
  rms(total) = 0.22742E-03    rms(broyden)= 0.22733E-03
  rms(prec ) = 0.27512E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.47150170
  -Hartree energ DENC   =      -472.80411347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02986658
  PAW double counting   =       545.17269258     -547.27014893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29485358
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335179 eV

  energy without entropy =      -14.23335179  energy(sigma->0) =      -14.23335179


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




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


    POTLOK:  cpu time      0.1070: real time      0.1072
    SETDIJ:  cpu time      0.1008: real time      0.1008
     EDDAV:  cpu time      0.0775: real time      0.0775
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2854: real time      0.2856

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1511426E-06  (-0.7702425E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6916244 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.47150170
  -Hartree energ DENC   =      -472.79781960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02951567
  PAW double counting   =       545.16150995     -547.25884111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30092158
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335164 eV

  energy without entropy =      -14.23335164  energy(sigma->0) =      -14.23335164


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5075       2 -44.5934       3 -44.5934
 
 
 
 E-fermi :  -6.9063     XC(G=0):  -0.3261     alpha+bet : -0.0753

 val. band max:       -7.1601555813   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9590624676   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2010931137
 Fermi energy:        -6.9062847982

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2394      2.00000
      2     -13.0341      2.00000
      3      -9.2168      2.00000
      4      -7.1602      2.00000
      5      -0.9591      0.00000
      6       0.2692      0.00000
      7       0.5261      0.00000
      8       0.7929      0.00000
      9       0.8332      0.00000
     10       0.9697      0.00000
     11       1.0068      0.00000
     12       1.4733      0.00000
     13       1.5372      0.00000
     14       1.7336      0.00000
     15       1.8019      0.00000
     16       1.8622      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
 13.801 -16.919  -0.000   0.104  -0.000   0.000  -0.128   0.000
-16.919  20.773   0.000  -0.132   0.000  -0.000   0.163  -0.000
 -0.000   0.000 -10.558   0.000  -0.000  13.085  -0.000   0.000
  0.104  -0.132   0.000 -10.473   0.000  -0.000  12.972  -0.000
 -0.000   0.000  -0.000   0.000 -10.350   0.000  -0.000  12.810
  0.000  -0.000  13.085  -0.000   0.000 -16.144   0.000  -0.000
 -0.128   0.163  -0.000  12.972  -0.000   0.000 -15.995   0.000
  0.000  -0.000   0.000  -0.000  12.810  -0.000   0.000 -15.780
 total augmentation occupancy for first ion, spin component:            1
  2.744   0.449   0.000  -0.429   0.000   0.000  -0.171   0.000
  0.449   0.127   0.000  -0.416   0.000   0.000  -0.075   0.000
  0.000   0.000   2.408  -0.000  -0.000   0.465  -0.000  -0.000
 -0.429  -0.416  -0.000   2.293  -0.000  -0.000   0.329  -0.000
  0.000   0.000  -0.000  -0.000   2.125  -0.000  -0.000   0.134
  0.000   0.000   0.465  -0.000  -0.000   0.090  -0.000  -0.000
 -0.171  -0.075  -0.000   0.329  -0.000  -0.000   0.052  -0.000
  0.000   0.000  -0.000  -0.000   0.134  -0.000  -0.000   0.008


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


    CHARGE:  cpu time      0.2106: real time      0.2107
    FORLOC:  cpu time      0.0214: real time      0.0215
    FORNL :  cpu time      0.0522: real time      0.0522
    STRESS:  cpu time      0.3010: real time      0.3010
    FORCOR:  cpu time      0.0966: real time      0.0966
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.1679: real time      0.1680
    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     0.12978     0.12978     0.12978
  Ewald     -36.43717    84.48567    30.42297    -0.00000    -0.00000    -0.00000
  Hartree   146.41844   167.83022   158.54866     0.00000     0.00000    -0.00000
  E(xc)     -36.42685   -35.93299   -36.13109    -0.00000    -0.00000    -0.00000
  Local    -219.17599  -325.76395  -277.57386     0.00000     0.00000     0.00000
  n-local   -30.90684   -30.21019   -31.04137    -0.00000     0.00000     0.00000
  augment     8.17698     5.78269     6.75219    -0.00000     0.00000     0.00000
  Kinetic   168.16393   133.62480   148.82405    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05772    -0.05398    -0.06868    -0.00000    -0.00000     0.00000
  in kB      -0.05352    -0.05005    -0.06368    -0.00000    -0.00000     0.00000
  external pressure =       -0.06 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
 -----------------------------------------------------------------------------------------------
   0.128E-06 0.164E-05 -.627E+02   -.206E-06 -.312E-05 0.112E+03   0.941E-07 0.451E-06 -.491E+02   -.179E-07 0.517E-07 0.146E-03
   -.917E-07 -.715E+02 0.510E+02   0.102E-06 0.782E+02 -.559E+02   -.847E-08 -.675E+01 0.487E+01   -.190E-08 -.104E-04 0.444E-05
   -.943E-07 0.715E+02 0.510E+02   0.104E-06 -.782E+02 -.559E+02   -.903E-08 0.675E+01 0.487E+01   -.889E-09 0.104E-04 0.443E-05
 -----------------------------------------------------------------------------------------------
   -.584E-07 0.371E-07 0.393E+02   -.853E-17 -.142E-13 -.711E-14   0.766E-07 -.909E-07 -.393E+02   -.207E-07 0.549E-07 0.154E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733        -0.000000     -0.000001     -0.000174
      6.00000      6.76830      5.70226         0.000000      0.000431      0.000086
      6.00000      5.23170      5.70226         0.000000     -0.000430      0.000087
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000086


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23335164 eV

  energy  without entropy=      -14.23335164  energy(sigma->0) =      -14.23335164
 


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


    POTLOK:  cpu time      0.2292: real time      0.2293


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


 Finite differences:
   Step               POTIM =    1.4999999999999999E-002
   Degrees of freedom DOF   =             9
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.3913: real time      0.3914
    FEWALD:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.0145: real time      0.0145
     LOOP+:  cpu time      2.8959: real time      2.8979


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




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


    POTLOK:  cpu time      0.1191: real time      0.1191
    SETDIJ:  cpu time      0.0999: real time      0.1000
     EDDAV:  cpu time      0.0665: real time      0.0666
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1853: real time      0.1853
    MIXING:  cpu time      0.1723: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      0.6432: real time      0.6434

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1250951E-02  (-0.1327259E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6913618 magnetization 

 Broyden mixing:
  rms(total) = 0.17882E-01    rms(broyden)= 0.17516E-01
  rms(prec ) = 0.18957E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.78414174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02890533
  PAW double counting   =       545.16222603     -547.25956752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29159607
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23210084 eV

  energy without entropy =      -14.23210084  energy(sigma->0) =      -14.23210084


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




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


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      0.1008: real time      0.1008
     EDDAV:  cpu time      0.0777: real time      0.0777
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2081: real time      0.2081
    MIXING:  cpu time      0.1735: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      0.6692: real time      0.6694

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1226167E-02  (-0.1599967E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6917808 magnetization 

 Broyden mixing:
  rms(total) = 0.92740E-02    rms(broyden)= 0.92507E-02
  rms(prec ) = 0.10536E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0052
  1.0052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.75162066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02716534
  PAW double counting   =       545.16195341     -547.25890950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.32398874
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23332700 eV

  energy without entropy =      -14.23332700  energy(sigma->0) =      -14.23332700


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




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


    POTLOK:  cpu time      0.1090: real time      0.1090
    SETDIJ:  cpu time      0.1000: real time      0.1001
     EDDAV:  cpu time      0.0895: real time      0.0896
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1827: real time      0.1827
    MIXING:  cpu time      0.1752: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      0.6565: real time      0.6567

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6812842E-04  (-0.1787395E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916248 magnetization 

 Broyden mixing:
  rms(total) = 0.51952E-02    rms(broyden)= 0.51941E-02
  rms(prec ) = 0.59732E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6213
  0.9833  2.2593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.77801555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02860499
  PAW double counting   =       545.16576447     -547.26314418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29854175
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23325887 eV

  energy without entropy =      -14.23325887  energy(sigma->0) =      -14.23325887


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




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


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      0.1003: real time      0.1004
     EDDAV:  cpu time      0.0893: real time      0.0893
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1816: real time      0.1816
    MIXING:  cpu time      0.1769: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time      0.6572: real time      0.6573

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1231832E-04  (-0.1877096E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6915690 magnetization 

 Broyden mixing:
  rms(total) = 0.85935E-03    rms(broyden)= 0.85897E-03
  rms(prec ) = 0.11816E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5531
  2.3863  1.0900  1.1830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.78729262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02905226
  PAW double counting   =       545.10885483     -547.20608172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.28987709
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23327119 eV

  energy without entropy =      -14.23327119  energy(sigma->0) =      -14.23327119


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




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


    POTLOK:  cpu time      0.1090: real time      0.1090
    SETDIJ:  cpu time      0.1001: real time      0.1001
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1981: real time      0.1980
    MIXING:  cpu time      0.1782: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      0.6745: real time      0.6746

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7715816E-05  (-0.3520001E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916111 magnetization 

 Broyden mixing:
  rms(total) = 0.70750E-03    rms(broyden)= 0.70693E-03
  rms(prec ) = 0.93928E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5632
  2.5512  0.9043  1.3985  1.3985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.77972878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02863758
  PAW double counting   =       545.08423335     -547.18133856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29715564
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23327891 eV

  energy without entropy =      -14.23327891  energy(sigma->0) =      -14.23327891


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




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


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      0.1011: real time      0.1011
     EDDAV:  cpu time      0.0893: real time      0.0893
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2044: real time      0.2045
    MIXING:  cpu time      0.1792: real time      0.1792
    --------------------------------------------
      LOOP:  cpu time      0.6834: real time      0.6837

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7621731E-05  (-0.1080967E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6915956 magnetization 

 Broyden mixing:
  rms(total) = 0.31195E-03    rms(broyden)= 0.31191E-03
  rms(prec ) = 0.53284E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5793
  2.6460  2.0226  0.9823  0.9823  1.2634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.78247700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02879317
  PAW double counting   =       545.08866275     -547.18581920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29451939
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23328653 eV

  energy without entropy =      -14.23328653  energy(sigma->0) =      -14.23328653


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




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


    POTLOK:  cpu time      0.1176: real time      0.1177
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2023: real time      0.2023
    MIXING:  cpu time      0.1944: real time      0.1943
    --------------------------------------------
      LOOP:  cpu time      0.7030: real time      0.7032

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1659332E-04  (-0.1679288E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916115 magnetization 

 Broyden mixing:
  rms(total) = 0.18508E-03    rms(broyden)= 0.18506E-03
  rms(prec ) = 0.34320E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7064
  2.6882  2.6882  0.9222  0.9222  1.5089  1.5089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.78020511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02866140
  PAW double counting   =       545.08682935     -547.18394956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29671234
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23330312 eV

  energy without entropy =      -14.23330312  energy(sigma->0) =      -14.23330312


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1134: real time      0.1135
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0775: real time      0.0775
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1777: real time      0.1778
    MIXING:  cpu time      0.1776: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time      0.6459: real time      0.6461

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2876974E-04  (-0.3561470E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916004 magnetization 

 Broyden mixing:
  rms(total) = 0.82208E-04    rms(broyden)= 0.82139E-04
  rms(prec ) = 0.14646E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9184
  4.7773  2.5020  1.5949  1.5949  1.1346  0.9126  0.9126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.78122626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02870345
  PAW double counting   =       545.08945699     -547.18658134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29575786
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23333189 eV

  energy without entropy =      -14.23333189  energy(sigma->0) =      -14.23333189


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      0.0999: real time      0.1000
     EDDAV:  cpu time      0.0894: real time      0.0894
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1713: real time      0.1713
    MIXING:  cpu time      0.1841: real time      0.1841
    --------------------------------------------
      LOOP:  cpu time      0.6547: real time      0.6549

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9505322E-05  (-0.6265283E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916000 magnetization 

 Broyden mixing:
  rms(total) = 0.45357E-04    rms(broyden)= 0.45350E-04
  rms(prec ) = 0.97605E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2116
  6.2637  2.9892  2.4578  1.5610  1.5610  1.0046  0.9279  0.9279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.78091873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02868172
  PAW double counting   =       545.08782933     -547.18494732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29605955
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23334140 eV

  energy without entropy =      -14.23334140  energy(sigma->0) =      -14.23334140


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1130: real time      0.1131
    SETDIJ:  cpu time      0.0995: real time      0.0996
     EDDAV:  cpu time      0.0784: real time      0.0784
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2044: real time      0.2044
    MIXING:  cpu time      0.1870: real time      0.1870
    --------------------------------------------
      LOOP:  cpu time      0.6825: real time      0.6827

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1248430E-04  (-0.9662853E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916065 magnetization 

 Broyden mixing:
  rms(total) = 0.55914E-04    rms(broyden)= 0.55907E-04
  rms(prec ) = 0.68450E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2049
  6.8300  3.3869  2.5321  1.6272  1.6272  1.0814  0.9066  0.9066  0.9462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.77963572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02860329
  PAW double counting   =       545.08673513     -547.18385411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29727562
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335388 eV

  energy without entropy =      -14.23335388  energy(sigma->0) =      -14.23335388


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1130: real time      0.1131
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1840: real time      0.1840
    MIXING:  cpu time      0.1886: real time      0.1886
    --------------------------------------------
      LOOP:  cpu time      0.6742: real time      0.6744

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1664770E-05  (-0.4506886E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916020 magnetization 

 Broyden mixing:
  rms(total) = 0.17544E-04    rms(broyden)= 0.17539E-04
  rms(prec ) = 0.30688E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3178
  7.5214  3.6584  2.7678  2.2883  1.6179  1.6179  1.0090  0.9052  0.9052  0.8870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.78025612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02863752
  PAW double counting   =       545.08842438     -547.18555649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29667798
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335555 eV

  energy without entropy =      -14.23335555  energy(sigma->0) =      -14.23335555


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1092
    SETDIJ:  cpu time      0.0995: real time      0.0995
     EDDAV:  cpu time      0.0774: real time      0.0774
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1855: real time      0.1855
    MIXING:  cpu time      0.1910: real time      0.1910
    --------------------------------------------
      LOOP:  cpu time      0.6625: real time      0.6627

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1704075E-05  (-0.4969603E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916027 magnetization 

 Broyden mixing:
  rms(total) = 0.16785E-04    rms(broyden)= 0.16779E-04
  rms(prec ) = 0.20443E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3713
  8.3541  4.3750  2.8512  2.5448  1.6137  1.6137  1.0602  0.8974  0.8974  0.9741
  0.9033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.78017266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02863231
  PAW double counting   =       545.08786066     -547.18498430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29676641
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335725 eV

  energy without entropy =      -14.23335725  energy(sigma->0) =      -14.23335725


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1172: real time      0.1173
    SETDIJ:  cpu time      0.0995: real time      0.0996
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3059: real time      0.3060

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3716282E-06  (-0.4481642E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916027 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036981
  -Hartree energ DENC   =      -472.78013288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02863020
  PAW double counting   =       545.08779167     -547.18491471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29680505
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335762 eV

  energy without entropy =      -14.23335762  energy(sigma->0) =      -14.23335762


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5075       2 -44.5921       3 -44.5921
 
 
 
 E-fermi :  -6.9099     XC(G=0):  -0.3350     alpha+bet : -0.0753

 val. band max:       -7.1600654903   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9603272926   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1997381977
 Fermi energy:        -6.9098677602

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2385      2.00000
      2     -13.0323      2.00000
      3      -9.2176      2.00000
      4      -7.1601      2.00000
      5      -0.9603      0.00000
      6       0.2566      0.00000
      7       0.5239      0.00000
      8       0.7871      0.00000
      9       0.8273      0.00000
     10       0.9622      0.00000
     11       0.9995      0.00000
     12       1.4640      0.00000
     13       1.5243      0.00000
     14       1.7183      0.00000
     15       1.7908      0.00000
     16       1.8565      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
 13.801 -16.919  -0.000   0.104   0.003   0.000  -0.128  -0.003
-16.919  20.773   0.000  -0.132  -0.003  -0.000   0.163   0.004
 -0.000   0.000 -10.558   0.000   0.000  13.085  -0.000  -0.000
  0.104  -0.132   0.000 -10.473  -0.003  -0.000  12.972   0.004
  0.003  -0.003   0.000  -0.003 -10.351  -0.000   0.004  12.811
  0.000  -0.000  13.085  -0.000  -0.000 -16.144   0.000   0.000
 -0.128   0.163  -0.000  12.972   0.004   0.000 -15.995  -0.005
 -0.003   0.004  -0.000   0.004  12.811   0.000  -0.005 -15.781
 total augmentation occupancy for first ion, spin component:            1
  2.743   0.448   0.000  -0.429  -0.011   0.000  -0.171  -0.004
  0.448   0.127   0.000  -0.415  -0.010   0.000  -0.075  -0.002
  0.000   0.000   2.408  -0.000  -0.000   0.465  -0.000  -0.000
 -0.429  -0.415  -0.000   2.293   0.004  -0.000   0.329   0.005
 -0.011  -0.010  -0.000   0.004   2.125  -0.000   0.005   0.134
  0.000   0.000   0.465  -0.000  -0.000   0.090  -0.000  -0.000
 -0.171  -0.075  -0.000   0.329   0.005  -0.000   0.052   0.001
 -0.004  -0.002  -0.000   0.005   0.134  -0.000   0.001   0.008


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


    CHARGE:  cpu time      0.2755: real time      0.2755
    FORLOC:  cpu time      0.0202: real time      0.0202
    FORNL :  cpu time      0.0524: real time      0.0524
    STRESS:  cpu time      0.3172: real time      0.3172
    FORCOR:  cpu time      0.1108: real time      0.1109
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.2067: real time      0.2067
    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     0.12978     0.12978     0.12978
  Ewald     -36.39473    84.44594    30.39913    -0.00000    -0.00000     1.67445
  Hartree   146.41989   167.81985   158.54037    -0.00000     0.00000     0.30078
  E(xc)     -36.42574   -35.93219   -36.13023    -0.00000    -0.00000     0.00745
  Local    -219.20573  -325.72597  -277.55015     0.00000     0.00000    -1.45607
  n-local   -30.90539   -30.20672   -31.03883     0.00000     0.00000    -0.00335
  augment     8.17587     5.78276     6.75222     0.00000     0.00000    -0.03592
  Kinetic   168.14833   133.62714   148.82430     0.00000    -0.00000    -0.48736
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05772    -0.05941    -0.07341    -0.00000    -0.00000    -0.00003
  in kB      -0.05352    -0.05509    -0.06807    -0.00000    -0.00000    -0.00003
  external pressure =       -0.06 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
 -----------------------------------------------------------------------------------------------
   -.158E+01 0.168E-05 -.627E+02   0.282E+01 -.312E-05 0.112E+03   -.124E+01 0.465E-06 -.491E+02   -.750E-04 -.222E-08 -.377E-04
   0.129E+01 -.714E+02 0.510E+02   -.141E+01 0.782E+02 -.559E+02   0.123E+00 -.675E+01 0.487E+01   0.124E-04 -.265E-05 -.475E-07
   0.129E+01 0.714E+02 0.510E+02   -.141E+01 -.782E+02 -.559E+02   0.123E+00 0.675E+01 0.487E+01   0.124E-04 0.265E-05 -.474E-07
 -----------------------------------------------------------------------------------------------
   0.992E+00 0.795E-07 0.393E+02   0.222E-15 -.284E-13 -.711E-14   -.991E+00 -.762E-07 -.393E+02   -.502E-04 -.224E-08 -.377E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.01500      6.00000      6.29733         0.000344     -0.000001     -0.007938
      6.00000      6.76830      5.70226        -0.000172     -0.003036      0.003969
      6.00000      5.23170      5.70226        -0.000172      0.003037      0.003970
 -----------------------------------------------------------------------------------
    total drift:                                0.000874      0.000000      0.000054


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23335762 eV

  energy  without entropy=      -14.23335762  energy(sigma->0) =      -14.23335762
 d Force = 0.2582760E-05[ 0.517E-05,-0.199E-10]  d Energy = 0.5987561E-05-0.340E-05
 d Force = 0.2112811E-01[ 0.423E-01,-0.309E-08]  d Ewald  = 0.2113189E-01-0.378E-05
 


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


    POTLOK:  cpu time      0.2653: real time      0.2654


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


 Finite differences progress:
  Degree of freedom:   1/  9
  Displacement:        1/  2
  Total:               1/ 18
      MLFF:  cpu time      0.0005: real time      0.0012
    WAVPRE:  cpu time      0.4197: real time      0.4198
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0158: real time      0.0158
     LOOP+:  cpu time     10.1616: real time     10.1657


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




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


    POTLOK:  cpu time      0.1110: real time      0.1112
    SETDIJ:  cpu time      0.0999: real time      0.0999
     EDDAV:  cpu time      0.0666: real time      0.0666
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1873: real time      0.1873
    MIXING:  cpu time      0.1729: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      0.6379: real time      0.6380

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5798653E-02  (-0.5300217E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6906682 magnetization 

 Broyden mixing:
  rms(total) = 0.36495E-01    rms(broyden)= 0.35798E-01
  rms(prec ) = 0.38595E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.76055750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02765284
  PAW double counting   =       545.08778667     -547.18491085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30960290
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22755860 eV

  energy without entropy =      -14.22755860  energy(sigma->0) =      -14.22755860


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




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


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      0.1002: real time      0.1002
     EDDAV:  cpu time      0.0779: real time      0.0779
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1785: real time      0.1787
    MIXING:  cpu time      0.1743: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      0.6405: real time      0.6408

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5958264E-02  (-0.7220324E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6923705 magnetization 

 Broyden mixing:
  rms(total) = 0.19425E-01    rms(broyden)= 0.19376E-01
  rms(prec ) = 0.22165E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9363
  0.9363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.65787256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02220552
  PAW double counting   =       545.15125812     -547.24715308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.41402800
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23351686 eV

  energy without entropy =      -14.23351686  energy(sigma->0) =      -14.23351686


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




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


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1821: real time      0.1821
    MIXING:  cpu time      0.1748: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      0.6557: real time      0.6558

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4394115E-03  (-0.9041768E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6917508 magnetization 

 Broyden mixing:
  rms(total) = 0.11235E-01    rms(broyden)= 0.11234E-01
  rms(prec ) = 0.12937E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5524
  0.9667  2.1381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.76208016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02794758
  PAW double counting   =       545.25511589     -547.35283191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.31330199
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23307745 eV

  energy without entropy =      -14.23307745  energy(sigma->0) =      -14.23307745


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




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


    POTLOK:  cpu time      0.1108: real time      0.1110
    SETDIJ:  cpu time      0.0989: real time      0.0989
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1744: real time      0.1744
    MIXING:  cpu time      0.1762: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      0.6494: real time      0.6496

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9633254E-05  (-0.8665182E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6914601 magnetization 

 Broyden mixing:
  rms(total) = 0.20908E-02    rms(broyden)= 0.20901E-02
  rms(prec ) = 0.27576E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5202
  2.4040  1.0783  1.0783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.80975987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03039376
  PAW double counting   =       545.15813799     -547.25574413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.26818796
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23308709 eV

  energy without entropy =      -14.23308708  energy(sigma->0) =      -14.23308708


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




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


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      0.0999: real time      0.0999
     EDDAV:  cpu time      0.0773: real time      0.0773
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1996: real time      0.1999
    MIXING:  cpu time      0.1822: real time      0.1822
    --------------------------------------------
      LOOP:  cpu time      0.6695: real time      0.6699

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3236087E-04  (-0.1654552E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916059 magnetization 

 Broyden mixing:
  rms(total) = 0.15949E-02    rms(broyden)= 0.15940E-02
  rms(prec ) = 0.20716E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5040
  2.4756  0.9044  1.3180  1.3180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.78121932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02882631
  PAW double counting   =       545.06319191     -547.16031851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29567296
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23311945 eV

  energy without entropy =      -14.23311945  energy(sigma->0) =      -14.23311945


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




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


    POTLOK:  cpu time      0.1129: real time      0.1130
    SETDIJ:  cpu time      0.1014: real time      0.1014
     EDDAV:  cpu time      0.0896: real time      0.0897
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1799: real time      0.1800
    MIXING:  cpu time      0.1790: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      0.6630: real time      0.6632

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2458454E-04  (-0.4424699E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6915594 magnetization 

 Broyden mixing:
  rms(total) = 0.83004E-03    rms(broyden)= 0.82996E-03
  rms(prec ) = 0.12898E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5701
  2.6661  1.9413  0.9855  0.9855  1.2718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.78930181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02926642
  PAW double counting   =       545.09610669     -547.19336922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.28791925
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23314403 eV

  energy without entropy =      -14.23314403  energy(sigma->0) =      -14.23314403


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




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


    POTLOK:  cpu time      0.1089: real time      0.1091
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1721: real time      0.1721
    MIXING:  cpu time      0.1807: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      0.6500: real time      0.6501

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5794230E-04  (-0.1237438E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916449 magnetization 

 Broyden mixing:
  rms(total) = 0.54469E-03    rms(broyden)= 0.54460E-03
  rms(prec ) = 0.81939E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5784
  2.4900  2.4900  1.3405  1.3405  0.9047  0.9047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.77773873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02859366
  PAW double counting   =       545.09010381     -547.18717852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29905533
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23320197 eV

  energy without entropy =      -14.23320197  energy(sigma->0) =      -14.23320197


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




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


    POTLOK:  cpu time      0.1088: real time      0.1088
    SETDIJ:  cpu time      0.0984: real time      0.0984
     EDDAV:  cpu time      0.0771: real time      0.0771
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1906: real time      0.1907
    MIXING:  cpu time      0.1763: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      0.6512: real time      0.6515

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6874042E-04  (-0.9221310E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6915863 magnetization 

 Broyden mixing:
  rms(total) = 0.24021E-03    rms(broyden)= 0.24011E-03
  rms(prec ) = 0.41472E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8554
  4.4342  2.5386  1.6052  1.6052  1.0169  0.8937  0.8937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.78435884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02892078
  PAW double counting   =       545.09170882     -547.18888132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29273328
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23327071 eV

  energy without entropy =      -14.23327071  energy(sigma->0) =      -14.23327071


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




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


    POTLOK:  cpu time      0.1062: real time      0.1063
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0886: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1798: real time      0.1799
    MIXING:  cpu time      0.1781: real time      0.1781
    --------------------------------------------
      LOOP:  cpu time      0.6522: real time      0.6524

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3976065E-04  (-0.4643559E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6915951 magnetization 

 Broyden mixing:
  rms(total) = 0.12475E-03    rms(broyden)= 0.12472E-03
  rms(prec ) = 0.22238E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1430
  6.0204  2.7701  2.4518  1.5579  1.5579  0.9893  0.8981  0.8981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.78191899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02875881
  PAW double counting   =       545.07979861     -547.17690047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29512156
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23331047 eV

  energy without entropy =      -14.23331047  energy(sigma->0) =      -14.23331047


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1061: real time      0.1062
    SETDIJ:  cpu time      0.1014: real time      0.1015
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2075: real time      0.2075
    MIXING:  cpu time      0.1800: real time      0.1800
    --------------------------------------------
      LOOP:  cpu time      0.6836: real time      0.6838

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3336697E-04  (-0.3232299E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916029 magnetization 

 Broyden mixing:
  rms(total) = 0.10311E-03    rms(broyden)= 0.10310E-03
  rms(prec ) = 0.13253E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1435
  6.5207  3.0609  2.6010  1.6185  1.6185  0.8905  0.8905  1.0727  1.0180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.78022594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02864082
  PAW double counting   =       545.08848951     -547.18561899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29670237
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23334384 eV

  energy without entropy =      -14.23334384  energy(sigma->0) =      -14.23334384


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1181: real time      0.1181
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0659: real time      0.0659
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1729: real time      0.1729
    MIXING:  cpu time      0.1826: real time      0.1829
    --------------------------------------------
      LOOP:  cpu time      0.6386: real time      0.6391

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6625920E-05  (-0.2471687E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916036 magnetization 

 Broyden mixing:
  rms(total) = 0.43388E-04    rms(broyden)= 0.43381E-04
  rms(prec ) = 0.67260E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3529
  7.7884  3.8647  2.4349  2.4349  1.6070  1.6070  0.8949  0.8949  1.0014  1.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.78009920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02863072
  PAW double counting   =       545.09150733     -547.18864448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29681798
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335047 eV

  energy without entropy =      -14.23335047  energy(sigma->0) =      -14.23335047


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1068: real time      0.1069
    SETDIJ:  cpu time      0.0995: real time      0.0995
     EDDAV:  cpu time      0.0894: real time      0.0894
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1812: real time      0.1812
    MIXING:  cpu time      0.1868: real time      0.1868
    --------------------------------------------
      LOOP:  cpu time      0.6637: real time      0.6638

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4371993E-05  (-0.1457353E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916061 magnetization 

 Broyden mixing:
  rms(total) = 0.40520E-04    rms(broyden)= 0.40512E-04
  rms(prec ) = 0.49634E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3855
  8.2553  4.4415  2.6664  2.5676  1.6108  1.6108  0.8936  0.8936  0.9887  1.1562
  1.1562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.77970444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02860834
  PAW double counting   =       545.08686802     -547.18398490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29721499
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335484 eV

  energy without entropy =      -14.23335484  energy(sigma->0) =      -14.23335484


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1094: real time      0.1094
    SETDIJ:  cpu time      0.0994: real time      0.0995
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1730: real time      0.1730
    MIXING:  cpu time      0.1934: real time      0.1934
    --------------------------------------------
      LOOP:  cpu time      0.6644: real time      0.6645

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1873471E-05  (-0.4019773E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916007 magnetization 

 Broyden mixing:
  rms(total) = 0.24333E-04    rms(broyden)= 0.24328E-04
  rms(prec ) = 0.29307E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5148
  8.8915  5.1910  3.3097  2.5987  2.2547  1.6002  1.6002  0.8861  0.8861  0.9904
  0.9904  0.9789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.78042988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02864780
  PAW double counting   =       545.08806237     -547.18519020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29651994
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335671 eV

  energy without entropy =      -14.23335671  energy(sigma->0) =      -14.23335671


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1092
    SETDIJ:  cpu time      0.0991: real time      0.0991
     EDDAV:  cpu time      0.0773: real time      0.0773
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1821: real time      0.1821
    MIXING:  cpu time      0.1962: real time      0.1963
    --------------------------------------------
      LOOP:  cpu time      0.6640: real time      0.6643

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1071935E-05  (-0.2383397E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916017 magnetization 

 Broyden mixing:
  rms(total) = 0.24800E-04    rms(broyden)= 0.24799E-04
  rms(prec ) = 0.27231E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5556
  9.2728  5.8961  3.6387  2.5913  2.5913  1.6238  1.6238  1.1990  0.8902  0.8902
  1.0997  0.9779  0.9277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.78027660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02863835
  PAW double counting   =       545.08729884     -547.18442209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29666942
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335778 eV

  energy without entropy =      -14.23335778  energy(sigma->0) =      -14.23335778


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1087: real time      0.1088
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2974: real time      0.2975

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3296173E-06  (-0.6814087E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.6916017 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.45036980
  -Hartree energ DENC   =      -472.78013852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02863032
  PAW double counting   =       545.08812885     -547.18525319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29679871
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335811 eV

  energy without entropy =      -14.23335811  energy(sigma->0) =      -14.23335811


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5075       2 -44.5921       3 -44.5921
 
 
 
 E-fermi :  -6.9077     XC(G=0):  -0.3312     alpha+bet : -0.0753

 val. band max:       -7.1600657283   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9602288820   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1998368464
 Fermi energy:        -6.9077428806

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2385      2.00000
      2     -13.0323      2.00000
      3      -9.2176      2.00000
      4      -7.1601      2.00000
      5      -0.9602      0.00000
      6       0.2630      0.00000
      7       0.5245      0.00000
      8       0.7894      0.00000
      9       0.8294      0.00000
     10       0.9642      0.00000
     11       1.0018      0.00000
     12       1.4698      0.00000
     13       1.5303      0.00000
     14       1.7246      0.00000
     15       1.7978      0.00000
     16       1.8596      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
 13.801 -16.919  -0.000   0.104  -0.003   0.000  -0.128   0.003
-16.919  20.773   0.000  -0.132   0.003  -0.000   0.163  -0.004
 -0.000   0.000 -10.558   0.000  -0.000  13.085  -0.000   0.000
  0.104  -0.132   0.000 -10.473   0.003  -0.000  12.972  -0.004
 -0.003   0.003  -0.000   0.003 -10.351   0.000  -0.004  12.811
  0.000  -0.000  13.085  -0.000   0.000 -16.144   0.000  -0.000
 -0.128   0.163  -0.000  12.972  -0.004   0.000 -15.995   0.005
  0.003  -0.004   0.000  -0.004  12.811  -0.000   0.005 -15.781
 total augmentation occupancy for first ion, spin component:            1
  2.743   0.448   0.000  -0.429   0.011   0.000  -0.171   0.004
  0.448   0.127   0.000  -0.415   0.010   0.000  -0.075   0.002
  0.000   0.000   2.408  -0.000   0.000   0.465  -0.000   0.000
 -0.429  -0.415  -0.000   2.293  -0.004  -0.000   0.329  -0.005
  0.011   0.010   0.000  -0.004   2.125   0.000  -0.005   0.134
  0.000   0.000   0.465  -0.000   0.000   0.090  -0.000   0.000
 -0.171  -0.075  -0.000   0.329  -0.005  -0.000   0.052  -0.001
  0.004   0.002   0.000  -0.005   0.134   0.000  -0.001   0.008


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


    CHARGE:  cpu time      0.2666: real time      0.2667
    FORLOC:  cpu time      0.0203: real time      0.0203
    FORNL :  cpu time      0.0524: real time      0.0523
    STRESS:  cpu time      0.3133: real time      0.3135
    FORCOR:  cpu time      0.0969: real time      0.0969
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.1986: real time      0.1986
    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     0.12978     0.12978     0.12978
  Ewald     -36.39473    84.44594    30.39913     0.00000    -0.00000    -1.67445
  Hartree   146.41988   167.81983   158.54035     0.00000     0.00000    -0.30078
  E(xc)     -36.42575   -35.93220   -36.13023     0.00000    -0.00000    -0.00745
  Local    -219.20573  -325.72597  -277.55014    -0.00000     0.00000     1.45608
  n-local   -30.90538   -30.20671   -31.03883    -0.00000     0.00000     0.00335
  augment     8.17587     5.78276     6.75221    -0.00000     0.00000     0.03592
  Kinetic   168.14831   133.62713   148.82429    -0.00000    -0.00000     0.48735
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05776    -0.05944    -0.07344     0.00000    -0.00000     0.00002
  in kB      -0.05356    -0.05511    -0.06809     0.00000    -0.00000     0.00002
  external pressure =       -0.06 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
 -----------------------------------------------------------------------------------------------
   0.158E+01 0.168E-05 -.627E+02   -.282E+01 -.312E-05 0.112E+03   0.124E+01 0.464E-06 -.491E+02   -.148E-03 0.311E-10 0.739E-05
   -.129E+01 -.714E+02 0.510E+02   0.141E+01 0.782E+02 -.559E+02   -.123E+00 -.675E+01 0.487E+01   0.347E-05 -.376E-05 0.358E-05
   -.129E+01 0.714E+02 0.510E+02   0.141E+01 -.782E+02 -.559E+02   -.123E+00 0.675E+01 0.487E+01   0.347E-05 0.376E-05 0.358E-05
 -----------------------------------------------------------------------------------------------
   -.992E+00 0.776E-07 0.393E+02   0.666E-15 0.000E+00 -.711E-14   0.991E+00 -.772E-07 -.393E+02   -.141E-03 0.318E-10 0.146E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.98500      6.00000      6.29733        -0.000337     -0.000001     -0.007943
      6.00000      6.76830      5.70226         0.000169     -0.003035      0.003971
      6.00000      5.23170      5.70226         0.000169      0.003036      0.003972
 -----------------------------------------------------------------------------------
    total drift:                               -0.000850      0.000000      0.000043


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23335811 eV

  energy  without entropy=      -14.23335811  energy(sigma->0) =      -14.23335811
 d Force =-0.1052488E-06[ 0.101E-04,-0.103E-04]  d Energy = 0.4898276E-06-0.595E-06
 d Force = 0.6174209E-08[ 0.845E-01,-0.845E-01]  d Ewald  = 0.6178539E-08-0.433E-11
 


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


    POTLOK:  cpu time      0.2394: real time      0.2394


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


 Finite differences progress:
  Degree of freedom:   1/  9
  Displacement:        2/  2
  Total:               2/ 18
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.3847: real time      0.3855
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0147: real time      0.0147
     LOOP+:  cpu time     11.2393: real time     11.2451


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




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


    POTLOK:  cpu time      0.1069: real time      0.1070
    SETDIJ:  cpu time      0.1008: real time      0.1008
     EDDAV:  cpu time      0.0661: real time      0.0661
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1796: real time      0.1797
    MIXING:  cpu time      0.1668: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      0.6204: real time      0.6205

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9059510E-02  (-0.2601562E+00)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6914964 magnetization 

 Broyden mixing:
  rms(total) = 0.29446E-01    rms(broyden)= 0.29029E-01
  rms(prec ) = 0.31940E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.77732394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02858927
  PAW double counting   =       545.08802706     -547.18515083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.33022645
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22429827 eV

  energy without entropy =      -14.22429827  energy(sigma->0) =      -14.22429827


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




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


    POTLOK:  cpu time      0.1065: real time      0.1066
    SETDIJ:  cpu time      0.1005: real time      0.1009
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1717: real time      0.1717
    MIXING:  cpu time      0.1960: real time      0.1960
    --------------------------------------------
      LOOP:  cpu time      0.6635: real time      0.6639

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2090973E-02  (-0.3384231E-02)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6920434 magnetization 

 Broyden mixing:
  rms(total) = 0.17375E-01    rms(broyden)= 0.17352E-01
  rms(prec ) = 0.19518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1984
  1.1984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.75567726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02753549
  PAW double counting   =       545.21890950     -547.31595396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35298963
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22638925 eV

  energy without entropy =      -14.22638925  energy(sigma->0) =      -14.22638925


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




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


    POTLOK:  cpu time      0.1183: real time      0.1184
    SETDIJ:  cpu time      0.0999: real time      0.0999
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1715: real time      0.1717
    MIXING:  cpu time      0.1693: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      0.6478: real time      0.6481

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3141789E-03  (-0.1025622E-03)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916936 magnetization 

 Broyden mixing:
  rms(total) = 0.74414E-02    rms(broyden)= 0.74385E-02
  rms(prec ) = 0.82651E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5173
  1.0179  2.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.81158576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03057622
  PAW double counting   =       545.31557212     -547.41366794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29875633
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22607507 eV

  energy without entropy =      -14.22607507  energy(sigma->0) =      -14.22607507


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




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


    POTLOK:  cpu time      0.1073: real time      0.1074
    SETDIJ:  cpu time      0.1005: real time      0.1005
     EDDAV:  cpu time      0.0777: real time      0.0777
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1804: real time      0.1804
    MIXING:  cpu time      0.1773: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      0.6433: real time      0.6435

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6173148E-04  (-0.4469201E-04)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917089 magnetization 

 Broyden mixing:
  rms(total) = 0.18042E-02    rms(broyden)= 0.18028E-02
  rms(prec ) = 0.21621E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5213
  2.1469  1.1019  1.3151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.81033903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03048261
  PAW double counting   =       545.29600391     -547.39379213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30027878
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22613680 eV

  energy without entropy =      -14.22613680  energy(sigma->0) =      -14.22613680


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1122
    SETDIJ:  cpu time      0.1003: real time      0.1005
     EDDAV:  cpu time      0.0906: real time      0.0906
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1980: real time      0.1980
    MIXING:  cpu time      0.1829: real time      0.1829
    --------------------------------------------
      LOOP:  cpu time      0.6841: real time      0.6844

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3088413E-04  (-0.4055391E-05)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917470 magnetization 

 Broyden mixing:
  rms(total) = 0.79908E-03    rms(broyden)= 0.79873E-03
  rms(prec ) = 0.11026E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5645
  2.4318  0.9490  1.4386  1.4386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.80358695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03011259
  PAW double counting   =       545.28452836     -547.38221926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30678904
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22616768 eV

  energy without entropy =      -14.22616768  energy(sigma->0) =      -14.22616768


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1129
    SETDIJ:  cpu time      0.1007: real time      0.1007
     EDDAV:  cpu time      0.0908: real time      0.0908
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2079: real time      0.2079
    MIXING:  cpu time      0.1837: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time      0.6961: real time      0.6965

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1858367E-04  (-0.2382111E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917170 magnetization 

 Broyden mixing:
  rms(total) = 0.31729E-03    rms(broyden)= 0.31727E-03
  rms(prec ) = 0.60470E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5384
  2.5592  1.7924  1.0570  1.0570  1.2266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.80838333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03037303
  PAW double counting   =       545.28954166     -547.38726988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30223435
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22618627 eV

  energy without entropy =      -14.22618627  energy(sigma->0) =      -14.22618627


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1120
    SETDIJ:  cpu time      0.1026: real time      0.1026
     EDDAV:  cpu time      0.0904: real time      0.0904
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1867: real time      0.1867
    MIXING:  cpu time      0.1840: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time      0.6755: real time      0.6757

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2229309E-04  (-0.1521010E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917371 magnetization 

 Broyden mixing:
  rms(total) = 0.13982E-03    rms(broyden)= 0.13980E-03
  rms(prec ) = 0.39259E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5945
  2.5357  2.3572  1.3714  1.3714  0.9658  0.9658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.80517267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03018083
  PAW double counting   =       545.28089423     -547.37852630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30537126
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22620856 eV

  energy without entropy =      -14.22620856  energy(sigma->0) =      -14.22620856


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1135: real time      0.1136
    SETDIJ:  cpu time      0.1004: real time      0.1004
     EDDAV:  cpu time      0.0900: real time      0.0900
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1737: real time      0.1737
    MIXING:  cpu time      0.1844: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      0.6620: real time      0.6622

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3386458E-04  (-0.2846557E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917350 magnetization 

 Broyden mixing:
  rms(total) = 0.13350E-03    rms(broyden)= 0.13349E-03
  rms(prec ) = 0.23708E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8696
  4.2631  2.5662  1.7838  1.3802  0.9998  0.9998  1.0941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.80516154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03015705
  PAW double counting   =       545.28011770     -547.37773192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30541032
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22624243 eV

  energy without entropy =      -14.22624243  energy(sigma->0) =      -14.22624243


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      0.1001: real time      0.1001
     EDDAV:  cpu time      0.0889: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1709: real time      0.1710
    MIXING:  cpu time      0.1785: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time      0.6484: real time      0.6486

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2344029E-04  (-0.2145498E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917280 magnetization 

 Broyden mixing:
  rms(total) = 0.54200E-04    rms(broyden)= 0.54172E-04
  rms(prec ) = 0.11271E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0761
  5.7352  2.4865  2.4119  1.6787  1.2690  1.0264  1.0264  0.9748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.80565076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03016917
  PAW double counting   =       545.28101164     -547.37864787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30493467
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22626587 eV

  energy without entropy =      -14.22626587  energy(sigma->0) =      -14.22626587


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1080: real time      0.1081
    SETDIJ:  cpu time      0.1004: real time      0.1004
     EDDAV:  cpu time      0.0889: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1797: real time      0.1797
    MIXING:  cpu time      0.1830: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time      0.6602: real time      0.6603

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1231604E-04  (-0.7017920E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917315 magnetization 

 Broyden mixing:
  rms(total) = 0.48463E-04    rms(broyden)= 0.48460E-04
  rms(prec ) = 0.69564E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1995
  6.6773  3.0563  2.5692  1.6784  1.6784  1.0189  1.0189  1.1035  0.9947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.80485281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03011893
  PAW double counting   =       545.28008829     -547.37772862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30569059
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22627818 eV

  energy without entropy =      -14.22627818  energy(sigma->0) =      -14.22627818


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      0.1003: real time      0.1005
     EDDAV:  cpu time      0.0776: real time      0.0776
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2037: real time      0.2037
    MIXING:  cpu time      0.1911: real time      0.1911
    --------------------------------------------
      LOOP:  cpu time      0.6838: real time      0.6841

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4389726E-05  (-0.1771138E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917310 magnetization 

 Broyden mixing:
  rms(total) = 0.14935E-04    rms(broyden)= 0.14933E-04
  rms(prec ) = 0.30158E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3182
  7.6306  3.6265  2.4417  2.4417  1.6898  1.3217  1.0286  1.0286  1.0126  0.9600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.80489401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03011964
  PAW double counting   =       545.28030348     -547.37794521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30565309
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22628257 eV

  energy without entropy =      -14.22628257  energy(sigma->0) =      -14.22628257


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1098
    SETDIJ:  cpu time      0.1004: real time      0.1004
     EDDAV:  cpu time      0.0772: real time      0.0772
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1775: real time      0.1776
    MIXING:  cpu time      0.1920: real time      0.1920
    --------------------------------------------
      LOOP:  cpu time      0.6568: real time      0.6570

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1622455E-05  (-0.3091840E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917312 magnetization 

 Broyden mixing:
  rms(total) = 0.21699E-04    rms(broyden)= 0.21698E-04
  rms(prec ) = 0.26684E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4373
  8.2543  4.3801  2.7449  2.6751  1.8359  1.7186  1.1734  1.0181  1.0181  1.0336
  0.9582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.80486899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03011758
  PAW double counting   =       545.28034823     -547.37798536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30568227
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22628419 eV

  energy without entropy =      -14.22628419  energy(sigma->0) =      -14.22628419


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1133
    SETDIJ:  cpu time      0.1004: real time      0.1004
     EDDAV:  cpu time      0.0895: real time      0.0895
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3032: real time      0.3033

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9744847E-06  (-0.1646644E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917312 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008328
  -Hartree energ DENC   =      -472.80493956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03012142
  PAW double counting   =       545.28059639     -547.37823561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30561443
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22628517 eV

  energy without entropy =      -14.22628517  energy(sigma->0) =      -14.22628517


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5082       2 -44.7425       3 -44.4568
 
 
 
 E-fermi :  -6.9107     XC(G=0):  -0.3343     alpha+bet : -0.0753

 val. band max:       -7.1603385854   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9615750665   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1987635189
 Fermi energy:        -6.9106640849

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2423      2.00000
      2     -13.0328      2.00000
      3      -9.2174      2.00000
      4      -7.1603      2.00000
      5      -0.9616      0.00000
      6       0.2566      0.00000
      7       0.5244      0.00000
      8       0.7879      0.00000
      9       0.8276      0.00000
     10       0.9630      0.00000
     11       1.0004      0.00000
     12       1.4633      0.00000
     13       1.5247      0.00000
     14       1.7204      0.00000
     15       1.7911      0.00000
     16       1.8571      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
 13.801 -16.919  -0.003   0.104   0.000   0.004  -0.128  -0.000
-16.919  20.773   0.004  -0.133  -0.000  -0.005   0.163   0.000
 -0.003   0.004 -10.558   0.005  -0.000  13.085  -0.006   0.000
  0.104  -0.133   0.005 -10.473  -0.000  -0.006  12.972   0.000
  0.000  -0.000  -0.000  -0.000 -10.350   0.000   0.000  12.811
  0.004  -0.005  13.085  -0.006   0.000 -16.144   0.008  -0.000
 -0.128   0.163  -0.006  12.972   0.000   0.008 -15.995  -0.000
 -0.000   0.000   0.000   0.000  12.811  -0.000  -0.000 -15.780
 total augmentation occupancy for first ion, spin component:            1
  2.744   0.449   0.018  -0.430  -0.000   0.006  -0.171  -0.000
  0.449   0.127   0.006  -0.416  -0.000   0.002  -0.075  -0.000
  0.018   0.006   2.408  -0.023  -0.000   0.465  -0.007  -0.000
 -0.430  -0.416  -0.023   2.294  -0.000  -0.007   0.330  -0.000
 -0.000  -0.000  -0.000  -0.000   2.125  -0.000   0.000   0.134
  0.006   0.002   0.465  -0.007  -0.000   0.090  -0.002  -0.000
 -0.171  -0.075  -0.007   0.330   0.000  -0.002   0.052  -0.000
 -0.000  -0.000  -0.000  -0.000   0.134  -0.000  -0.000   0.008


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


    CHARGE:  cpu time      0.2602: real time      0.2602
    FORLOC:  cpu time      0.0205: real time      0.0205
    FORNL :  cpu time      0.0523: real time      0.0523
    STRESS:  cpu time      0.3177: real time      0.3186
    FORCOR:  cpu time      0.0980: real time      0.0980
    FORHAR:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.1954: real time      0.1954
    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     0.12978     0.12978     0.12978
  Ewald     -36.43720    84.45366    30.47359     0.00000    -1.47593    -0.00000
  Hartree   146.42219   167.82859   158.55405    -0.00000     0.01616     0.00000
  E(xc)     -36.42750   -35.93393   -36.13175    -0.00000    -0.00151     0.00000
  Local    -219.18202  -325.73145  -277.60381    -0.00000     0.74493     0.00000
  n-local   -30.90889   -30.20958   -31.04622    -0.00000     0.12772    -0.00000
  augment     8.17778     5.78254     6.75150    -0.00000     0.01616    -0.00000
  Kinetic   168.16792   133.63609   148.82599     0.00000     0.01059     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05794    -0.04431    -0.04687    -0.00000    -0.56188     0.00000
  in kB      -0.05372    -0.04108    -0.04346    -0.00000    -0.52097     0.00000
  external pressure =       -0.05 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
 -----------------------------------------------------------------------------------------------
   -.197E-03 0.132E+01 -.628E+02   -.206E-06 -.248E+01 0.112E+03   -.241E-03 0.211E+00 -.491E+02   0.332E-03 0.214E-03 -.162E-04
   -.199E-04 -.720E+02 0.525E+02   0.106E-06 0.795E+02 -.580E+02   -.365E-05 -.699E+01 0.516E+01   0.223E-04 -.565E-05 0.167E-04
   -.198E-04 0.709E+02 0.496E+02   0.100E-06 -.770E+02 -.539E+02   -.367E-05 0.652E+01 0.459E+01   0.227E-04 0.694E-05 -.641E-05
 -----------------------------------------------------------------------------------------------
   -.237E-03 0.265E+00 0.393E+02   -.852E-17 -.142E-13 0.142E-13   -.248E-03 -.265E+00 -.393E+02   0.377E-03 0.215E-03 -.596E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.01500      6.29733        -0.000070     -0.942635      0.036709
      6.00000      6.76830      5.70226         0.000035      0.487258     -0.383872
      6.00000      5.23170      5.70226         0.000035      0.455377      0.347163
 -----------------------------------------------------------------------------------
    total drift:                               -0.000108      0.000371      0.000088


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.22628517 eV

  energy  without entropy=      -14.22628517  energy(sigma->0) =      -14.22628517
 d Force =-0.7072828E-02[-0.141E-01,-0.507E-05]  d Energy =-0.7072945E-02 0.117E-06
 d Force =-0.3970707E-01[-0.372E-01,-0.423E-01]  d Ewald  =-0.3971348E-01 0.641E-05
 


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


    POTLOK:  cpu time      0.2455: real time      0.2455


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


 Finite differences progress:
  Degree of freedom:   2/  9
  Displacement:        1/  2
  Total:               3/ 18
      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.4294: real time      0.4297
    FEWALD:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.0154: real time      0.0154
     LOOP+:  cpu time     10.0442: real time     10.0501


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




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


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0784: real time      0.0784
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1936: real time      0.1936
    MIXING:  cpu time      0.1744: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      0.6582: real time      0.6583

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2227118E-02  (-0.5103077E+00)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6913866 magnetization 

 Broyden mixing:
  rms(total) = 0.47480E-01    rms(broyden)= 0.47020E-01
  rms(prec ) = 0.52492E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.76890503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02828000
  PAW double counting   =       545.28049555     -547.37813500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.33757911
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22405708 eV

  energy without entropy =      -14.22405708  energy(sigma->0) =      -14.22405708


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




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


    POTLOK:  cpu time      0.1096: real time      0.1100
    SETDIJ:  cpu time      0.1000: real time      0.1000
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1726: real time      0.1726
    MIXING:  cpu time      0.1849: real time      0.1849
    --------------------------------------------
      LOOP:  cpu time      0.6565: real time      0.6568

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2866891E-02  (-0.6725809E-02)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6923511 magnetization 

 Broyden mixing:
  rms(total) = 0.29039E-01    rms(broyden)= 0.29012E-01
  rms(prec ) = 0.32373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3953
  1.3953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.72063861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02583343
  PAW double counting   =       545.32713466     -547.42461890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.38642107
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22692397 eV

  energy without entropy =      -14.22692397  energy(sigma->0) =      -14.22692397


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




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


    POTLOK:  cpu time      0.1274: real time      0.1274
    SETDIJ:  cpu time      0.0999: real time      0.0999
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1780: real time      0.1784
    MIXING:  cpu time      0.1700: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      0.6639: real time      0.6645

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1057421E-02  (-0.3936715E-03)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6915027 magnetization 

 Broyden mixing:
  rms(total) = 0.93841E-02    rms(broyden)= 0.93778E-02
  rms(prec ) = 0.10103E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4947
  1.0422  1.9472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.84214573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03233563
  PAW double counting   =       545.44953132     -547.54886874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.26850555
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22586655 eV

  energy without entropy =      -14.22586655  energy(sigma->0) =      -14.22586655


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1066: real time      0.1067
    SETDIJ:  cpu time      0.1006: real time      0.1006
     EDDAV:  cpu time      0.0658: real time      0.0658
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1718: real time      0.1718
    MIXING:  cpu time      0.1712: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      0.6161: real time      0.6162

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1752976E-03  (-0.9045234E-04)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917200 magnetization 

 Broyden mixing:
  rms(total) = 0.27382E-02    rms(broyden)= 0.27361E-02
  rms(prec ) = 0.30528E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4359
  2.0102  1.1488  1.1488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.81138871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03056593
  PAW double counting   =       545.33078193     -547.42878042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29900709
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22604184 eV

  energy without entropy =      -14.22604184  energy(sigma->0) =      -14.22604184


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




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


    POTLOK:  cpu time      0.1074: real time      0.1076
    SETDIJ:  cpu time      0.1001: real time      0.1001
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1711: real time      0.1711
    MIXING:  cpu time      0.1725: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      0.6397: real time      0.6399

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6448400E-04  (-0.3419839E-05)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917404 magnetization 

 Broyden mixing:
  rms(total) = 0.12607E-02    rms(broyden)= 0.12606E-02
  rms(prec ) = 0.15136E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5533
  2.4403  0.9640  1.4045  1.4045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.80618370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03027754
  PAW double counting   =       545.30453812     -547.40236557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30415924
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22610633 eV

  energy without entropy =      -14.22610633  energy(sigma->0) =      -14.22610633


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1075: real time      0.1075
    SETDIJ:  cpu time      0.0998: real time      0.0998
     EDDAV:  cpu time      0.0885: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1703: real time      0.1703
    MIXING:  cpu time      0.1762: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      0.6423: real time      0.6425

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5377159E-04  (-0.4135894E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917163 magnetization 

 Broyden mixing:
  rms(total) = 0.28912E-03    rms(broyden)= 0.28910E-03
  rms(prec ) = 0.59630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5334
  2.6002  1.8110  1.0025  1.1267  1.1267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.80908998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03042403
  PAW double counting   =       545.28920113     -547.38692624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30155556
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22616010 eV

  energy without entropy =      -14.22616010  energy(sigma->0) =      -14.22616010


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1107
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0895: real time      0.0895
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1857: real time      0.1858
    MIXING:  cpu time      0.1801: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time      0.6652: real time      0.6654

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3243105E-04  (-0.1799835E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917388 magnetization 

 Broyden mixing:
  rms(total) = 0.15155E-03    rms(broyden)= 0.15153E-03
  rms(prec ) = 0.42144E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6570
  2.5575  2.5575  1.6180  1.0022  1.0022  1.2049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.80539387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03020084
  PAW double counting   =       545.27899485     -547.37661277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30516810
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22619253 eV

  energy without entropy =      -14.22619253  energy(sigma->0) =      -14.22619253


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1092
    SETDIJ:  cpu time      0.0987: real time      0.0988
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1811: real time      0.1811
    MIXING:  cpu time      0.1822: real time      0.1822
    --------------------------------------------
      LOOP:  cpu time      0.6603: real time      0.6605

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5789584E-04  (-0.6404306E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917270 magnetization 

 Broyden mixing:
  rms(total) = 0.93767E-04    rms(broyden)= 0.93735E-04
  rms(prec ) = 0.18112E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8013
  4.0559  2.5700  1.7042  1.2785  1.0388  0.9808  0.9808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.80594121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03019233
  PAW double counting   =       545.28234371     -547.37997687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30465491
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22625043 eV

  energy without entropy =      -14.22625043  energy(sigma->0) =      -14.22625043


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      0.0986: real time      0.0986
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1814: real time      0.1814
    MIXING:  cpu time      0.1838: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time      0.6619: real time      0.6622

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1387282E-04  (-0.6035889E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917296 magnetization 

 Broyden mixing:
  rms(total) = 0.56097E-04    rms(broyden)= 0.56088E-04
  rms(prec ) = 0.11933E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0773
  5.8314  2.5825  2.3805  1.6975  1.1819  0.9909  0.9909  0.9631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.80526447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03014863
  PAW double counting   =       545.28130133     -547.37893213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30530419
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22626430 eV

  energy without entropy =      -14.22626430  energy(sigma->0) =      -14.22626430


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1092
    SETDIJ:  cpu time      0.0991: real time      0.0991
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1814: real time      0.1815
    MIXING:  cpu time      0.1861: real time      0.1861
    --------------------------------------------
      LOOP:  cpu time      0.6652: real time      0.6653

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1357659E-04  (-0.5134806E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917314 magnetization 

 Broyden mixing:
  rms(total) = 0.31651E-04    rms(broyden)= 0.31650E-04
  rms(prec ) = 0.59473E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1196
  6.5851  2.8887  2.5394  1.6768  1.3476  0.9792  0.9792  1.0521  1.0277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.80478422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03011947
  PAW double counting   =       545.28035058     -547.37799489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30575534
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22627788 eV

  energy without entropy =      -14.22627788  energy(sigma->0) =      -14.22627788


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      0.0987: real time      0.0989
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1811: real time      0.1811
    MIXING:  cpu time      0.1830: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time      0.6610: real time      0.6613

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4056431E-05  (-0.7552311E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917310 magnetization 

 Broyden mixing:
  rms(total) = 0.18041E-04    rms(broyden)= 0.18040E-04
  rms(prec ) = 0.34731E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3558
  7.8950  3.7353  2.5745  2.5101  1.6869  1.2151  0.9940  0.9940  0.9763  0.9763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.80489605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03012219
  PAW double counting   =       545.28047710     -547.37812056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30565113
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22628193 eV

  energy without entropy =      -14.22628193  energy(sigma->0) =      -14.22628193


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1065: real time      0.1066
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0885: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1831: real time      0.1831
    MIXING:  cpu time      0.1853: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time      0.6631: real time      0.6633

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2232948E-05  (-0.4249763E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917310 magnetization 

 Broyden mixing:
  rms(total) = 0.13560E-04    rms(broyden)= 0.13560E-04
  rms(prec ) = 0.19588E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3821
  8.1569  4.3332  2.6161  2.4053  1.8350  1.7127  1.1795  0.9920  0.9920  1.0166
  0.9637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.80490279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03011864
  PAW double counting   =       545.28031397     -547.37794963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30565087
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22628417 eV

  energy without entropy =      -14.22628417  energy(sigma->0) =      -14.22628417


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1066: real time      0.1067
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0771: real time      0.0771
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1720: real time      0.1720
    MIXING:  cpu time      0.1877: real time      0.1877
    --------------------------------------------
      LOOP:  cpu time      0.6430: real time      0.6432

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1019342E-05  (-0.1214557E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917308 magnetization 

 Broyden mixing:
  rms(total) = 0.36945E-05    rms(broyden)= 0.36939E-05
  rms(prec ) = 0.75277E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4629
  8.7562  5.0057  2.9660  2.5250  2.3762  1.6953  1.2083  0.9922  0.9922  1.0701
  0.9837  0.9837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.80488393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03011832
  PAW double counting   =       545.28044184     -547.37808134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30566659
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22628518 eV

  energy without entropy =      -14.22628518  energy(sigma->0) =      -14.22628518


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1086: real time      0.1087
    SETDIJ:  cpu time      0.0998: real time      0.0999
     EDDAV:  cpu time      0.0892: real time      0.0893
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2977: real time      0.2979

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3787434E-06  (-0.4376322E-09)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917308 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.49008319
  -Hartree energ DENC   =      -472.80489581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03011892
  PAW double counting   =       545.28045400     -547.37809341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30565579
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22628556 eV

  energy without entropy =      -14.22628556  energy(sigma->0) =      -14.22628556


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5083       2 -44.4568       3 -44.7425
 
 
 
 E-fermi :  -6.9101     XC(G=0):  -0.3315     alpha+bet : -0.0753

 val. band max:       -7.1603443387   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9615122750   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1988320637
 Fermi energy:        -6.9101413460

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2423      2.00000
      2     -13.0328      2.00000
      3      -9.2174      2.00000
      4      -7.1603      2.00000
      5      -0.9615      0.00000
      6       0.2613      0.00000
      7       0.5246      0.00000
      8       0.7902      0.00000
      9       0.8284      0.00000
     10       0.9647      0.00000
     11       1.0027      0.00000
     12       1.4649      0.00000
     13       1.5292      0.00000
     14       1.7288      0.00000
     15       1.7953      0.00000
     16       1.8579      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
 13.801 -16.919   0.003   0.104  -0.000  -0.004  -0.128   0.000
-16.919  20.773  -0.004  -0.133   0.000   0.005   0.163  -0.000
  0.003  -0.004 -10.558  -0.005   0.000  13.085   0.006  -0.000
  0.104  -0.133  -0.005 -10.473   0.000   0.006  12.972  -0.000
 -0.000   0.000   0.000   0.000 -10.350  -0.000  -0.000  12.811
 -0.004   0.005  13.085   0.006  -0.000 -16.144  -0.008   0.000
 -0.128   0.163   0.006  12.972  -0.000  -0.008 -15.995   0.000
  0.000  -0.000  -0.000  -0.000  12.811   0.000   0.000 -15.780
 total augmentation occupancy for first ion, spin component:            1
  2.744   0.449  -0.018  -0.430   0.000  -0.006  -0.171   0.000
  0.449   0.127  -0.006  -0.416   0.000  -0.002  -0.075   0.000
 -0.018  -0.006   2.408   0.023   0.000   0.465   0.007   0.000
 -0.430  -0.416   0.023   2.294  -0.000   0.007   0.330   0.000
  0.000   0.000   0.000  -0.000   2.125  -0.000  -0.000   0.134
 -0.006  -0.002   0.465   0.007  -0.000   0.090   0.002   0.000
 -0.171  -0.075   0.007   0.330  -0.000   0.002   0.052  -0.000
  0.000   0.000   0.000   0.000   0.134   0.000  -0.000   0.008


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


    CHARGE:  cpu time      0.2640: real time      0.2640
    FORLOC:  cpu time      0.0201: real time      0.0201
    FORNL :  cpu time      0.0523: real time      0.0523
    STRESS:  cpu time      0.3022: real time      0.3022
    FORCOR:  cpu time      0.0971: real time      0.0971
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.1946: real time      0.1947
    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     0.12978     0.12978     0.12978
  Ewald     -36.43720    84.45366    30.47359    -0.00000     1.47592    -0.00000
  Hartree   146.42221   167.82861   158.55407     0.00000    -0.01615    -0.00000
  E(xc)     -36.42750   -35.93393   -36.13175     0.00000     0.00151    -0.00000
  Local    -219.18203  -325.73147  -277.60382    -0.00000    -0.74493     0.00000
  n-local   -30.90890   -30.20958   -31.04622    -0.00000    -0.12772     0.00000
  augment     8.17778     5.78254     6.75150     0.00000    -0.01616     0.00000
  Kinetic   168.16794   133.63611   148.82601     0.00000    -0.01059    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05792    -0.04428    -0.04684     0.00000     0.56188     0.00000
  in kB      -0.05370    -0.04106    -0.04343     0.00000     0.52097     0.00000
  external pressure =       -0.05 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
 -----------------------------------------------------------------------------------------------
   0.126E-04 -.132E+01 -.628E+02   -.206E-06 0.248E+01 0.112E+03   0.549E-05 -.211E+00 -.491E+02   -.191E-04 -.190E-04 0.785E-04
   0.652E-06 -.709E+02 0.496E+02   0.983E-07 0.770E+02 -.539E+02   0.112E-06 -.652E+01 0.459E+01   -.973E-06 0.615E-05 0.545E-06
   0.690E-06 0.720E+02 0.525E+02   0.108E-06 -.795E+02 -.580E+02   0.110E-06 0.699E+01 0.516E+01   -.107E-05 0.194E-05 0.382E-05
 -----------------------------------------------------------------------------------------------
   0.139E-04 -.265E+00 0.393E+02   -.853E-17 0.000E+00 0.000E+00   0.571E-05 0.265E+00 -.393E+02   -.211E-04 -.109E-04 0.829E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      5.98500      6.29733        -0.000001      0.942607      0.036701
      6.00000      6.76830      5.70226         0.000000     -0.455368      0.347166
      6.00000      5.23170      5.70226         0.000000     -0.487239     -0.383868
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000404      0.000087


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.22628556 eV

  energy  without entropy=      -14.22628556  energy(sigma->0) =      -14.22628556
 d Force = 0.4280737E-06[-0.283E-01, 0.283E-01]  d Energy = 0.3946561E-06 0.334E-07
 d Force = 0.9363996E-07[-0.743E-01, 0.743E-01]  d Ewald  = 0.9367008E-07-0.301E-10
 


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


    POTLOK:  cpu time      0.2338: real time      0.2339


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


 Finite differences progress:
  Degree of freedom:   2/  9
  Displacement:        2/  2
  Total:               4/ 18
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.3910: real time      0.3911
    FEWALD:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.0147: real time      0.0147
     LOOP+:  cpu time     10.5328: real time     10.5378


--------------------------------------- Ionic step        6  -------------------------------------------




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


    POTLOK:  cpu time      0.1090: real time      0.1090
    SETDIJ:  cpu time      0.0989: real time      0.0991
     EDDAV:  cpu time      0.0775: real time      0.0775
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1831: real time      0.1831
    MIXING:  cpu time      0.1730: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6415: real time      0.6418

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1106263E-02  (-0.2536785E+00)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6846189 magnetization 

 Broyden mixing:
  rms(total) = 0.36818E-01    rms(broyden)= 0.36630E-01
  rms(prec ) = 0.40755E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -472.09083706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.00009655
  PAW double counting   =       545.28043424     -547.37807314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.29821127
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22739145 eV

  energy without entropy =      -14.22739145  energy(sigma->0) =      -14.22739145


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




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


    POTLOK:  cpu time      0.1084: real time      0.1084
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1758: real time      0.1758
    MIXING:  cpu time      0.1751: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      0.6474: real time      0.6476

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1654691E-02  (-0.4069725E-02)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6867153 magnetization 

 Broyden mixing:
  rms(total) = 0.19395E-01    rms(broyden)= 0.19376E-01
  rms(prec ) = 0.21553E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1346
  1.1346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -471.56288614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.96979012
  PAW double counting   =       542.77865556     -544.86757726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.80622766
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22904614 eV

  energy without entropy =      -14.22904614  energy(sigma->0) =      -14.22904614


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




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


    POTLOK:  cpu time      0.1085: real time      0.1085
    SETDIJ:  cpu time      0.1023: real time      0.1024
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2052: real time      0.2052
    MIXING:  cpu time      0.1758: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      0.6809: real time      0.6810

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4343693E-03  (-0.8140147E-04)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6866873 magnetization 

 Broyden mixing:
  rms(total) = 0.97621E-02    rms(broyden)= 0.97595E-02
  rms(prec ) = 0.10732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5900
  1.0534  2.1266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -471.50563717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.96556869
  PAW double counting   =       541.24316084     -543.32857548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.86232789
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22861177 eV

  energy without entropy =      -14.22861177  energy(sigma->0) =      -14.22861177


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1219: real time      0.1220
    SETDIJ:  cpu time      0.1001: real time      0.1001
     EDDAV:  cpu time      0.0772: real time      0.0774
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1750: real time      0.1750
    MIXING:  cpu time      0.1716: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      0.6459: real time      0.6462

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4373670E-04  (-0.7272055E-04)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6863628 magnetization 

 Broyden mixing:
  rms(total) = 0.18202E-02    rms(broyden)= 0.18172E-02
  rms(prec ) = 0.21151E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5200
  2.1594  1.2004  1.2004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -471.48047650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.96306246
  PAW double counting   =       539.70064667     -541.78212924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.88895814
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22865551 eV

  energy without entropy =      -14.22865551  energy(sigma->0) =      -14.22865551


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1090
    SETDIJ:  cpu time      0.0998: real time      0.0998
     EDDAV:  cpu time      0.0885: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1751: real time      0.1751
    MIXING:  cpu time      0.1736: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6462: real time      0.6464

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3240735E-04  (-0.8398682E-05)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6865966 magnetization 

 Broyden mixing:
  rms(total) = 0.89449E-03    rms(broyden)= 0.89392E-03
  rms(prec ) = 0.10833E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4678
  2.0878  1.9851  1.1062  0.6921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -471.45023022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.96139559
  PAW double counting   =       539.38903111     -541.46907253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.91901110
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22868791 eV

  energy without entropy =      -14.22868791  energy(sigma->0) =      -14.22868791


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




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


    POTLOK:  cpu time      0.1089: real time      0.1089
    SETDIJ:  cpu time      0.0999: real time      0.0999
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1754: real time      0.1754
    MIXING:  cpu time      0.1743: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      0.6472: real time      0.6474

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1662840E-04  (-0.3763610E-06)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6866189 magnetization 

 Broyden mixing:
  rms(total) = 0.48437E-03    rms(broyden)= 0.48426E-03
  rms(prec ) = 0.67418E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5309
  2.5770  1.7460  0.9283  1.2017  1.2017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -471.44452272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.96110873
  PAW double counting   =       539.26657709     -541.34641297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.92465391
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22870454 eV

  energy without entropy =      -14.22870454  energy(sigma->0) =      -14.22870454


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1077: real time      0.1077
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0887: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1860: real time      0.1861
    MIXING:  cpu time      0.1806: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      0.6623: real time      0.6627

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1464607E-04  (-0.4158377E-06)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6865349 magnetization 

 Broyden mixing:
  rms(total) = 0.21337E-03    rms(broyden)= 0.21324E-03
  rms(prec ) = 0.36628E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4275
  2.5545  1.6356  1.6356  0.9596  0.9596  0.8201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -471.44921611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.96140992
  PAW double counting   =       539.22760519     -541.30767478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.92004265
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22871919 eV

  energy without entropy =      -14.22871919  energy(sigma->0) =      -14.22871919


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      0.0986: real time      0.0987
     EDDAV:  cpu time      0.0901: real time      0.0901
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1842: real time      0.1842
    MIXING:  cpu time      0.1827: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time      0.6647: real time      0.6649

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1225280E-04  (-0.1144564E-06)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6865726 magnetization 

 Broyden mixing:
  rms(total) = 0.99162E-04    rms(broyden)= 0.99118E-04
  rms(prec ) = 0.23494E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5602
  2.7322  2.4760  1.6381  1.1631  0.9113  1.0005  1.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -471.44108483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.96102548
  PAW double counting   =       539.23445949     -541.31458145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.92774937
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22873144 eV

  energy without entropy =      -14.22873144  energy(sigma->0) =      -14.22873144


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1093
    SETDIJ:  cpu time      0.0982: real time      0.0982
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1802: real time      0.1802
    MIXING:  cpu time      0.1838: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time      0.6607: real time      0.6608

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1634496E-04  (-0.1691767E-06)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6865757 magnetization 

 Broyden mixing:
  rms(total) = 0.15337E-03    rms(broyden)= 0.15337E-03
  rms(prec ) = 0.19411E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7584
  4.1525  2.5729  1.7294  1.7294  1.0213  0.9319  0.9647  0.9647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -471.43586679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.96085939
  PAW double counting   =       539.25006747     -541.33036542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.93264166
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22874779 eV

  energy without entropy =      -14.22874779  energy(sigma->0) =      -14.22874779


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      0.0986: real time      0.0986
     EDDAV:  cpu time      0.0889: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1808: real time      0.1808
    MIXING:  cpu time      0.1858: real time      0.1858
    --------------------------------------------
      LOOP:  cpu time      0.6631: real time      0.6633

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6965593E-05  (-0.4409350E-07)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6865662 magnetization 

 Broyden mixing:
  rms(total) = 0.66343E-04    rms(broyden)= 0.66334E-04
  rms(prec ) = 0.91660E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8750
  5.3497  2.5675  2.0886  1.8475  1.0085  1.0085  1.1399  0.8767  0.9884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -471.43560222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.96088565
  PAW double counting   =       539.25071599     -541.33096197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.93299144
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22875475 eV

  energy without entropy =      -14.22875475  energy(sigma->0) =      -14.22875475


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1093
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1819: real time      0.1819
    MIXING:  cpu time      0.1894: real time      0.1895
    --------------------------------------------
      LOOP:  cpu time      0.6688: real time      0.6690

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3934248E-05  (-0.1564621E-07)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6865624 magnetization 

 Broyden mixing:
  rms(total) = 0.31436E-04    rms(broyden)= 0.31428E-04
  rms(prec ) = 0.47502E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0823
  6.7126  2.9028  2.6205  1.8232  1.8232  1.0541  0.9012  0.9891  0.9983  0.9983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -471.43608174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.96091876
  PAW double counting   =       539.24499207     -541.32515014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.93263687
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22875869 eV

  energy without entropy =      -14.22875869  energy(sigma->0) =      -14.22875869


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0891: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1782: real time      0.1782
    MIXING:  cpu time      0.1861: real time      0.1861
    --------------------------------------------
      LOOP:  cpu time      0.6620: real time      0.6622

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2026962E-05  (-0.7053179E-08)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6865614 magnetization 

 Broyden mixing:
  rms(total) = 0.31669E-04    rms(broyden)= 0.31668E-04
  rms(prec ) = 0.37402E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1301
  7.5406  3.4141  2.5454  1.9004  1.9004  1.0074  1.0074  1.1602  1.0134  1.0134
  0.9279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -471.43673533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.96095115
  PAW double counting   =       539.24337165     -541.32352267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.93202475
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22876071 eV

  energy without entropy =      -14.22876071  energy(sigma->0) =      -14.22876071


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1072: real time      0.1073
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0887: real time      0.0888
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2954: real time      0.2955

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5071319E-06  (-0.5989378E-09)
 number of electron       7.9999996 magnetization 
 augmentation part        0.6865614 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        76.79749591
  -Hartree energ DENC   =      -471.43665641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.96094664
  PAW double counting   =       539.24516399     -541.32534109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.93207359
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22876122 eV

  energy without entropy =      -14.22876122  energy(sigma->0) =      -14.22876122


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5112       2 -44.4823       3 -44.4823
 
 
 
 E-fermi :  -6.8890     XC(G=0):  -0.3414     alpha+bet : -0.0753

 val. band max:       -7.1476286689   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9916675869   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1559610820
 Fermi energy:        -6.8889613864

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1625      2.00000
      2     -12.8833      2.00000
      3      -9.2726      2.00000
      4      -7.1476      2.00000
      5      -0.9917      0.00000
      6       0.2465      0.00000
      7       0.5073      0.00000
      8       0.7813      0.00000
      9       0.8221      0.00000
     10       0.9450      0.00000
     11       0.9868      0.00000
     12       1.4475      0.00000
     13       1.5201      0.00000
     14       1.7245      0.00000
     15       1.7918      0.00000
     16       1.8511      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
 13.801 -16.919  -0.000   0.103  -0.000   0.000  -0.126   0.000
-16.919  20.773   0.000  -0.131   0.000  -0.000   0.160  -0.000
 -0.000   0.000 -10.556   0.000  -0.000  13.083  -0.000   0.000
  0.103  -0.131   0.000 -10.479   0.000  -0.000  12.981  -0.000
 -0.000   0.000  -0.000   0.000 -10.355   0.000  -0.000  12.818
  0.000  -0.000  13.083  -0.000   0.000 -16.143   0.000  -0.000
 -0.126   0.160  -0.000  12.981  -0.000   0.000 -16.007   0.000
  0.000  -0.000   0.000  -0.000  12.818  -0.000   0.000 -15.791
 total augmentation occupancy for first ion, spin component:            1
  2.719   0.435   0.000  -0.423   0.000   0.000  -0.168   0.000
  0.435   0.124   0.000  -0.415   0.000   0.000  -0.075   0.000
  0.000   0.000   2.375  -0.000  -0.000   0.453   0.000  -0.000
 -0.423  -0.415  -0.000   2.281  -0.000   0.000   0.330  -0.000
  0.000   0.000  -0.000  -0.000   2.120  -0.000  -0.000   0.132
  0.000   0.000   0.453   0.000  -0.000   0.086   0.000  -0.000
 -0.168  -0.075   0.000   0.330  -0.000   0.000   0.052  -0.000
  0.000   0.000  -0.000  -0.000   0.132  -0.000  -0.000   0.008


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


    CHARGE:  cpu time      0.2465: real time      0.2465
    FORLOC:  cpu time      0.0202: real time      0.0202
    FORNL :  cpu time      0.0523: real time      0.0523
    STRESS:  cpu time      0.3019: real time      0.3019
    FORCOR:  cpu time      0.0968: real time      0.0968
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.1884: real time      0.1887
    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     0.12978     0.12978     0.12978
  Ewald     -36.43907    81.36736    31.86918    -0.00000    -0.00000    -0.00000
  Hartree   145.92260   167.00997   158.50359    -0.00000     0.00001    -0.00000
  E(xc)     -36.35529   -35.87136   -36.04894    -0.00000    -0.00000    -0.00000
  Local    -218.58309  -322.76668  -278.61361     0.00000    -0.00002     0.00000
  n-local   -30.78127   -29.93579   -30.84185     0.00000     0.00000    -0.00000
  augment     8.14692     5.78785     6.68676    -0.00000    -0.00000     0.00000
  Kinetic   167.90218   133.81445   147.87476    -0.00000    -0.00003     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05724    -0.46443    -0.44032    -0.00000    -0.00004     0.00000
  in kB      -0.05307    -0.43061    -0.40826    -0.00000    -0.00004     0.00000
  external pressure =       -0.30 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
 -----------------------------------------------------------------------------------------------
   0.163E-06 0.322E-04 -.628E+02   -.200E-06 -.296E-05 0.111E+03   0.125E-06 0.665E-04 -.492E+02   -.862E-07 -.616E-04 -.755E-04
   -.845E-07 -.700E+02 0.512E+02   0.991E-07 0.762E+02 -.557E+02   -.761E-08 -.646E+01 0.479E+01   -.497E-08 -.310E-04 0.172E-04
   -.860E-07 0.700E+02 0.512E+02   0.101E-06 -.762E+02 -.557E+02   -.670E-08 0.646E+01 0.479E+01   -.503E-08 0.321E-04 0.255E-04
 -----------------------------------------------------------------------------------------------
   -.701E-08 0.336E-04 0.396E+02   -.832E-17 0.000E+00 0.000E+00   0.111E-06 0.678E-04 -.396E+02   -.962E-07 -.605E-04 -.328E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.31233        -0.000000      0.000021     -0.609148
      6.00000      6.76830      5.70226        -0.000000     -0.266639      0.304575
      6.00000      5.23170      5.70226         0.000000      0.266619      0.304573
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000041     -0.000355


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.22876122 eV

  energy  without entropy=      -14.22876122  energy(sigma->0) =      -14.22876122
 d Force = 0.2776357E-02[-0.914E-02, 0.147E-01]  d Energy = 0.2475656E-02 0.301E-03
 d Force = 0.1693114E+01[ 0.167E+01, 0.172E+01]  d Ewald  = 0.1692587E+01 0.527E-03
 


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


    POTLOK:  cpu time      0.2317: real time      0.2322


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


 Finite differences progress:
  Degree of freedom:   3/  9
  Displacement:        1/  2
  Total:               5/ 18
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.3742: real time      0.3742
    FEWALD:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.0146: real time      0.0146
     LOOP+:  cpu time      9.8767: real time      9.8818


--------------------------------------- Ionic step        7  -------------------------------------------




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


    POTLOK:  cpu time      0.1090: real time      0.1090
    SETDIJ:  cpu time      0.0985: real time      0.0985
     EDDAV:  cpu time      0.0662: real time      0.0663
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1817: real time      0.1818
    MIXING:  cpu time      0.1703: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      0.6259: real time      0.6260

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1502622E-02  (-0.5111522E+00)
 number of electron       7.9999995 magnetization 
 augmentation part        0.7002798 magnetization 

 Broyden mixing:
  rms(total) = 0.57099E-01    rms(broyden)= 0.56984E-01
  rms(prec ) = 0.63441E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -472.80186947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.01768867
  PAW double counting   =       539.24621150     -541.32640841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.97546857
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22725809 eV

  energy without entropy =      -14.22725809  energy(sigma->0) =      -14.22725809


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




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


    POTLOK:  cpu time      0.1087: real time      0.1087
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0664: real time      0.0664
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1771: real time      0.1771
    MIXING:  cpu time      0.1742: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      0.6257: real time      0.6258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1881628E-02  (-0.7806339E-02)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6971908 magnetization 

 Broyden mixing:
  rms(total) = 0.24381E-01    rms(broyden)= 0.24364E-01
  rms(prec ) = 0.26883E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1947
  1.1947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -473.82235033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07691333
  PAW double counting   =       544.29804323     -546.39586391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.99847024
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22913972 eV

  energy without entropy =      -14.22913972  energy(sigma->0) =      -14.22913972


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




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


    POTLOK:  cpu time      0.1103: real time      0.1106
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0773: real time      0.0773
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1732: real time      0.1733
    MIXING:  cpu time      0.1750: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      0.6352: real time      0.6356

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5356581E-03  (-0.1530704E-03)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6964788 magnetization 

 Broyden mixing:
  rms(total) = 0.12065E-01    rms(broyden)= 0.12063E-01
  rms(prec ) = 0.13313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5793
  1.1199  2.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -474.04745071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.09136362
  PAW double counting   =       547.48450708     -549.59075449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.77885775
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22860406 eV

  energy without entropy =      -14.22860406  energy(sigma->0) =      -14.22860406


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1093
    SETDIJ:  cpu time      0.0989: real time      0.0989
     EDDAV:  cpu time      0.0773: real time      0.0773
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1825: real time      0.1827
    MIXING:  cpu time      0.1766: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      0.6445: real time      0.6449

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6663740E-04  (-0.6824871E-04)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6971472 magnetization 

 Broyden mixing:
  rms(total) = 0.24624E-02    rms(broyden)= 0.24609E-02
  rms(prec ) = 0.28158E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4547
  2.3421  1.0110  1.0110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -474.06552016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.09391763
  PAW double counting   =       550.21985659     -552.33177434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.75760534
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22853742 eV

  energy without entropy =      -14.22853742  energy(sigma->0) =      -14.22853742


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      0.0997: real time      0.0997
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1827: real time      0.1827
    MIXING:  cpu time      0.1783: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      0.6588: real time      0.6589

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1703147E-04  (-0.7478006E-05)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6968955 magnetization 

 Broyden mixing:
  rms(total) = 0.11423E-02    rms(broyden)= 0.11417E-02
  rms(prec ) = 0.14527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6183
  2.5269  1.9520  1.1603  0.8339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -474.11572567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.09683715
  PAW double counting   =       550.91950619     -553.03405401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.70770631
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22855445 eV

  energy without entropy =      -14.22855445  energy(sigma->0) =      -14.22855445


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1096
    SETDIJ:  cpu time      0.0999: real time      0.0999
     EDDAV:  cpu time      0.0773: real time      0.0773
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1764: real time      0.1764
    MIXING:  cpu time      0.1751: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time      0.6383: real time      0.6385

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2579271E-04  (-0.2441694E-05)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6966830 magnetization 

 Broyden mixing:
  rms(total) = 0.84630E-03    rms(broyden)= 0.84588E-03
  rms(prec ) = 0.11144E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4889
  2.5346  2.0399  0.9271  0.9271  1.0157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -474.15207284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.09862264
  PAW double counting   =       551.24500642     -553.36052782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.67219684
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22858025 eV

  energy without entropy =      -14.22858025  energy(sigma->0) =      -14.22858025


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




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


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1701: real time      0.1702
    MIXING:  cpu time      0.1756: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.6428: real time      0.6430

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1289892E-04  (-0.1202010E-05)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6968592 magnetization 

 Broyden mixing:
  rms(total) = 0.17031E-03    rms(broyden)= 0.16975E-03
  rms(prec ) = 0.43979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4689
  2.5880  2.0960  1.2012  0.9827  0.9729  0.9729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -474.13301188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.09744040
  PAW double counting   =       551.19809889     -553.31314297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.69056578
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22859315 eV

  energy without entropy =      -14.22859315  energy(sigma->0) =      -14.22859315


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1092
    SETDIJ:  cpu time      0.1003: real time      0.1003
     EDDAV:  cpu time      0.0769: real time      0.0769
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1907: real time      0.1907
    MIXING:  cpu time      0.1776: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      0.6547: real time      0.6548

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3048634E-04  (-0.1898522E-06)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6968568 magnetization 

 Broyden mixing:
  rms(total) = 0.15454E-03    rms(broyden)= 0.15452E-03
  rms(prec ) = 0.30127E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7414
  3.8237  2.5506  1.9702  0.9651  0.9651  1.0123  0.9031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -474.14164028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.09768916
  PAW double counting   =       551.19650220     -553.31148586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.68227705
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22862363 eV

  energy without entropy =      -14.22862363  energy(sigma->0) =      -14.22862363


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1077: real time      0.1077
    SETDIJ:  cpu time      0.0993: real time      0.0994
     EDDAV:  cpu time      0.0661: real time      0.0661
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1744: real time      0.1744
    MIXING:  cpu time      0.1805: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      0.6281: real time      0.6283

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3000987E-04  (-0.2592446E-06)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6968362 magnetization 

 Broyden mixing:
  rms(total) = 0.58442E-04    rms(broyden)= 0.58391E-04
  rms(prec ) = 0.13427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9192
  4.8689  2.5392  2.0389  2.0389  0.9596  0.9596  0.9743  0.9743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -474.15295591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.09806126
  PAW double counting   =       551.17507108     -553.28998887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.67142940
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22865364 eV

  energy without entropy =      -14.22865364  energy(sigma->0) =      -14.22865364


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1065: real time      0.1065
    SETDIJ:  cpu time      0.0995: real time      0.0995
     EDDAV:  cpu time      0.0769: real time      0.0769
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1734: real time      0.1734
    MIXING:  cpu time      0.1867: real time      0.1868
    --------------------------------------------
      LOOP:  cpu time      0.6431: real time      0.6432

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1963705E-04  (-0.1049061E-06)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6968343 magnetization 

 Broyden mixing:
  rms(total) = 0.34784E-04    rms(broyden)= 0.34777E-04
  rms(prec ) = 0.71169E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0170
  5.9127  2.8663  2.5111  1.8935  0.9639  0.9639  1.1191  0.9611  0.9611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -474.15258757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.09797944
  PAW double counting   =       551.17723137     -553.29224551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.67163921
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22867328 eV

  energy without entropy =      -14.22867328  energy(sigma->0) =      -14.22867328


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      0.0989: real time      0.0989
     EDDAV:  cpu time      0.0775: real time      0.0775
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1821: real time      0.1821
    MIXING:  cpu time      0.1877: real time      0.1878
    --------------------------------------------
      LOOP:  cpu time      0.6565: real time      0.6566

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6336215E-05  (-0.2473047E-07)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6968365 magnetization 

 Broyden mixing:
  rms(total) = 0.32338E-04    rms(broyden)= 0.32331E-04
  rms(prec ) = 0.50010E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2295
  7.2369  3.6096  2.5364  2.1878  1.8499  0.9617  0.9617  1.0370  0.9571  0.9571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -474.15261977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.09796868
  PAW double counting   =       551.17566135     -553.29067664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.67160142
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22867962 eV

  energy without entropy =      -14.22867962  energy(sigma->0) =      -14.22867962


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0663: real time      0.0664
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1806: real time      0.1807
    MIXING:  cpu time      0.1923: real time      0.1923
    --------------------------------------------
      LOOP:  cpu time      0.6476: real time      0.6479

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4204301E-05  (-0.1316505E-07)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6968352 magnetization 

 Broyden mixing:
  rms(total) = 0.10296E-04    rms(broyden)= 0.10293E-04
  rms(prec ) = 0.20967E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2590
  7.9026  3.9510  2.6517  2.5019  1.9505  0.9612  0.9612  1.0365  1.0365  0.9482
  0.9482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -474.15194044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.09793405
  PAW double counting   =       551.18026547     -553.29527199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.67225912
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22868382 eV

  energy without entropy =      -14.22868382  energy(sigma->0) =      -14.22868382


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0775: real time      0.0775
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1773: real time      0.1773
    MIXING:  cpu time      0.1965: real time      0.1966
    --------------------------------------------
      LOOP:  cpu time      0.6625: real time      0.6627

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1223361E-05  (-0.1717396E-08)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6968363 magnetization 

 Broyden mixing:
  rms(total) = 0.89579E-05    rms(broyden)= 0.89565E-05
  rms(prec ) = 0.14012E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3849
  8.3241  4.8377  2.8653  2.5647  2.2816  1.9377  0.9619  0.9619  1.0155  1.0155
  0.9267  0.9267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -474.15201996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.09793664
  PAW double counting   =       551.18000625     -553.29499664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.67219954
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22868504 eV

  energy without entropy =      -14.22868504  energy(sigma->0) =      -14.22868504


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0665: real time      0.0665
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2762: real time      0.2763

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7950086E-06  (-0.1259330E-08)
 number of electron       7.9999995 magnetization 
 augmentation part        0.6968363 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        80.15088486
  -Hartree energ DENC   =      -474.15184688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.09792714
  PAW double counting   =       551.17867294     -553.29366946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.67235779
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22868584 eV

  energy without entropy =      -14.22868584  energy(sigma->0) =      -14.22868584


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5048       2 -44.7107       3 -44.7107
 
 
 
 E-fermi :  -6.9310     XC(G=0):  -0.3268     alpha+bet : -0.0753

 val. band max:       -7.1729957173   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9305544206   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2424412967
 Fermi energy:        -6.9310477995

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3157      2.00000
      2     -13.1869      2.00000
      3      -9.1605      2.00000
      4      -7.1730      2.00000
      5      -0.9306      0.00000
      6       0.2715      0.00000
      7       0.5368      0.00000
      8       0.7940      0.00000
      9       0.8302      0.00000
     10       0.9788      0.00000
     11       1.0144      0.00000
     12       1.4802      0.00000
     13       1.5206      0.00000
     14       1.7259      0.00000
     15       1.7912      0.00000
     16       1.8621      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
 13.801 -16.919   0.000   0.106  -0.000  -0.000  -0.130   0.000
-16.919  20.772  -0.000  -0.134   0.000   0.000   0.165  -0.000
  0.000  -0.000 -10.560   0.000   0.000  13.087  -0.000  -0.000
  0.106  -0.134   0.000 -10.467   0.000  -0.000  12.963  -0.000
 -0.000   0.000   0.000   0.000 -10.346  -0.000  -0.000  12.803
 -0.000   0.000  13.087  -0.000  -0.000 -16.146   0.000   0.000
 -0.130   0.165  -0.000  12.963  -0.000   0.000 -15.981   0.000
  0.000  -0.000  -0.000  -0.000  12.803   0.000   0.000 -15.770
 total augmentation occupancy for first ion, spin component:            1
  2.769   0.462   0.000  -0.435   0.000   0.000  -0.173   0.000
  0.462   0.130   0.000  -0.416   0.000   0.000  -0.075   0.000
  0.000   0.000   2.442  -0.000  -0.000   0.478  -0.000  -0.000
 -0.435  -0.416  -0.000   2.305  -0.000  -0.000   0.328  -0.000
  0.000   0.000  -0.000  -0.000   2.129  -0.000  -0.000   0.136
  0.000   0.000   0.478  -0.000  -0.000   0.094  -0.000  -0.000
 -0.173  -0.075  -0.000   0.328  -0.000  -0.000   0.051  -0.000
  0.000   0.000  -0.000  -0.000   0.136  -0.000  -0.000   0.009


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


    CHARGE:  cpu time      0.2427: real time      0.2427
    FORLOC:  cpu time      0.0212: real time      0.0212
    FORNL :  cpu time      0.0528: real time      0.0528
    STRESS:  cpu time      0.3170: real time      0.3173
    FORCOR:  cpu time      0.0974: real time      0.0974
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.2065: real time      0.2065
    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     0.12978     0.12978     0.12978
  Ewald     -36.43532    87.67341    28.91277    -0.00000    -0.00000    -0.00000
  Hartree   146.91198   168.65069   158.58938    -0.00000     0.00000    -0.00000
  E(xc)     -36.49829   -35.99439   -36.21333    -0.00000    -0.00000    -0.00000
  Local    -219.76613  -328.78744  -276.48647     0.00000     0.00000     0.00000
  n-local   -31.03463   -30.48859   -31.23624     0.00000     0.00000     0.00000
  augment     8.20783     5.77542     6.81791     0.00000     0.00000     0.00000
  Kinetic   168.42601   133.43322   149.77908     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05878     0.39211     0.29287     0.00000    -0.00000    -0.00000
  in kB      -0.05450     0.36356     0.27155     0.00000    -0.00000    -0.00000
  external pressure =        0.19 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
 -----------------------------------------------------------------------------------------------
   0.121E-06 -.198E-06 -.625E+02   -.212E-06 -.329E-05 0.112E+03   0.953E-07 -.153E-05 -.490E+02   -.411E-08 0.332E-05 -.412E-04
   -.949E-07 -.729E+02 0.508E+02   0.105E-06 0.803E+02 -.561E+02   -.919E-08 -.705E+01 0.494E+01   -.251E-09 0.112E-04 -.882E-05
   -.968E-07 0.729E+02 0.508E+02   0.107E-06 -.803E+02 -.561E+02   -.939E-08 0.705E+01 0.494E+01   -.234E-09 -.109E-04 -.896E-05
 -----------------------------------------------------------------------------------------------
   -.707E-07 -.216E-05 0.391E+02   -.833E-17 0.000E+00 0.000E+00   0.768E-07 -.209E-05 -.391E+02   -.460E-08 0.360E-05 -.590E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.28233        -0.000000     -0.000001      0.624080
      6.00000      6.76830      5.70226         0.000000      0.290909     -0.312040
      6.00000      5.23170      5.70226         0.000000     -0.290907     -0.312040
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.000269


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.22868584 eV

  energy  without entropy=      -14.22868584  energy(sigma->0) =      -14.22868584
 d Force =-0.2239884E-03[-0.187E-01, 0.183E-01]  d Energy =-0.7538165E-04-0.149E-03
 d Force =-0.3352488E+01[-0.336E+01,-0.334E+01]  d Ewald  =-0.3353389E+01 0.901E-03
 


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


    POTLOK:  cpu time      0.2746: real time      0.2746


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


 Finite differences progress:
  Degree of freedom:   3/  9
  Displacement:        2/  2
  Total:               6/ 18
      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.3955: real time      0.3957
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0147: real time      0.0147
     LOOP+:  cpu time     10.4243: real time     10.4290


--------------------------------------- Ionic step        8  -------------------------------------------




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


    POTLOK:  cpu time      0.1092: real time      0.1092
    SETDIJ:  cpu time      0.0995: real time      0.0995
     EDDAV:  cpu time      0.0664: real time      0.0664
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1847: real time      0.1847
    MIXING:  cpu time      0.1681: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      0.6279: real time      0.6280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4188848E-02  (-0.1343680E+00)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6892866 magnetization 

 Broyden mixing:
  rms(total) = 0.31456E-01    rms(broyden)= 0.31401E-01
  rms(prec ) = 0.35045E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -473.45091073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06853667
  PAW double counting   =       551.17893862     -553.29393944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.65769525
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23287389 eV

  energy without entropy =      -14.23287389  energy(sigma->0) =      -14.23287389


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




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1071: real time      0.1072
    SETDIJ:  cpu time      0.1005: real time      0.1006
     EDDAV:  cpu time      0.0881: real time      0.0882
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1784: real time      0.1784
    MIXING:  cpu time      0.1701: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      0.6443: real time      0.6446

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5267075E-03  (-0.2333293E-02)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6920676 magnetization 

 Broyden mixing:
  rms(total) = 0.13200E-01    rms(broyden)= 0.13189E-01
  rms(prec ) = 0.14642E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0614
  1.0614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.88707332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03594060
  PAW double counting   =       548.63067633     -550.73573542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.19940504
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23340060 eV

  energy without entropy =      -14.23340060  energy(sigma->0) =      -14.23340060


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




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


    POTLOK:  cpu time      0.1070: real time      0.1071
    SETDIJ:  cpu time      0.1012: real time      0.1012
     EDDAV:  cpu time      0.0888: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1884: real time      0.1884
    MIXING:  cpu time      0.1774: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time      0.6629: real time      0.6631

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1540890E-03  (-0.2671058E-04)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917041 magnetization 

 Broyden mixing:
  rms(total) = 0.73436E-02    rms(broyden)= 0.73429E-02
  rms(prec ) = 0.80763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6514
  0.9621  2.3407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.87437192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03439417
  PAW double counting   =       547.28384763     -549.38657819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.21273444
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23324651 eV

  energy without entropy =      -14.23324651  energy(sigma->0) =      -14.23324651


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      0.1002: real time      0.1002
     EDDAV:  cpu time      0.0896: real time      0.0896
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1811: real time      0.1811
    MIXING:  cpu time      0.1771: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      0.6587: real time      0.6588

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2576754E-04  (-0.3025628E-04)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6915253 magnetization 

 Broyden mixing:
  rms(total) = 0.10673E-02    rms(broyden)= 0.10656E-02
  rms(prec ) = 0.13567E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6198
  2.2329  0.9729  1.6536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.81646225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03017458
  PAW double counting   =       545.39273387     -547.49083495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.27107978
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23327228 eV

  energy without entropy =      -14.23327228  energy(sigma->0) =      -14.23327228


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      0.0999: real time      0.0999
     EDDAV:  cpu time      0.0892: real time      0.0894
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1897: real time      0.1897
    MIXING:  cpu time      0.1793: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6676: real time      0.6680

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1817951E-04  (-0.3120657E-05)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916471 magnetization 

 Broyden mixing:
  rms(total) = 0.47382E-03    rms(broyden)= 0.47352E-03
  rms(prec ) = 0.68053E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6345
  2.4426  0.9606  1.5674  1.5674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.80518885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02966073
  PAW double counting   =       545.21559339     -547.31265309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.28289887
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23329046 eV

  energy without entropy =      -14.23329046  energy(sigma->0) =      -14.23329046


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1749: real time      0.1749
    MIXING:  cpu time      0.1796: real time      0.1797
    --------------------------------------------
      LOOP:  cpu time      0.6520: real time      0.6521

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1234562E-04  (-0.1320780E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916405 magnetization 

 Broyden mixing:
  rms(total) = 0.17908E-03    rms(broyden)= 0.17904E-03
  rms(prec ) = 0.38178E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6441
  2.5720  0.9579  1.0347  1.9897  1.6661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.80012019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02941038
  PAW double counting   =       545.12372853     -547.22085638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.28766139
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23330280 eV

  energy without entropy =      -14.23330280  energy(sigma->0) =      -14.23330280


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1837: real time      0.1837
    MIXING:  cpu time      0.1830: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time      0.6656: real time      0.6657

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1416239E-04  (-0.9751225E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916429 magnetization 

 Broyden mixing:
  rms(total) = 0.94207E-04    rms(broyden)= 0.94201E-04
  rms(prec ) = 0.24813E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7942
  2.8364  0.9590  1.0293  2.3352  1.8028  1.8028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.79583187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02926191
  PAW double counting   =       545.10928029     -547.20652697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29169657
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23331696 eV

  energy without entropy =      -14.23331696  energy(sigma->0) =      -14.23331696


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




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


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0662: real time      0.0663
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1761: real time      0.1762
    MIXING:  cpu time      0.1788: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time      0.6315: real time      0.6318

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2062754E-04  (-0.2405884E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916440 magnetization 

 Broyden mixing:
  rms(total) = 0.45108E-04    rms(broyden)= 0.45089E-04
  rms(prec ) = 0.10984E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9006
  4.1082  2.5500  1.7924  1.7924  0.9440  1.0587  1.0587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78911193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02903822
  PAW double counting   =       545.12370922     -547.22099370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29817564
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23333759 eV

  energy without entropy =      -14.23333759  energy(sigma->0) =      -14.23333759


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1077: real time      0.1078
    SETDIJ:  cpu time      0.1006: real time      0.1006
     EDDAV:  cpu time      0.0887: real time      0.0888
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1771: real time      0.1771
    MIXING:  cpu time      0.1807: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      0.6549: real time      0.6550

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5819944E-05  (-0.3369657E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916384 magnetization 

 Broyden mixing:
  rms(total) = 0.32146E-04    rms(broyden)= 0.32141E-04
  rms(prec ) = 0.73830E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0827
  5.3014  2.6065  2.2690  1.7685  1.7685  1.0160  1.0160  0.9159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78886259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02905927
  PAW double counting   =       545.13092996     -547.22822956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29843675
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23334341 eV

  energy without entropy =      -14.23334341  energy(sigma->0) =      -14.23334341


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1072: real time      0.1074
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0770: real time      0.0770
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1700: real time      0.1700
    MIXING:  cpu time      0.1813: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time      0.6349: real time      0.6351

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5937196E-05  (-0.3404314E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916397 magnetization 

 Broyden mixing:
  rms(total) = 0.15160E-04    rms(broyden)= 0.15154E-04
  rms(prec ) = 0.34807E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1567
  6.3343  2.9412  2.4861  1.7951  1.7951  0.9142  0.9908  1.0660  1.0878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78820790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02903439
  PAW double counting   =       545.12781632     -547.22505949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29912892
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23334935 eV

  energy without entropy =      -14.23334935  energy(sigma->0) =      -14.23334935


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1065: real time      0.1066
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0888: real time      0.0888
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1709: real time      0.1711
    MIXING:  cpu time      0.1830: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time      0.6487: real time      0.6489

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1467910E-05  (-0.3425514E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916401 magnetization 

 Broyden mixing:
  rms(total) = 0.97719E-05    rms(broyden)= 0.97712E-05
  rms(prec ) = 0.22018E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4021
  7.6185  3.8757  2.6065  2.3759  1.7870  1.7870  1.0578  0.9176  0.9974  0.9974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78838501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02904227
  PAW double counting   =       545.12658776     -547.22383828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29895380
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335082 eV

  energy without entropy =      -14.23335082  energy(sigma->0) =      -14.23335082


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1105
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1768: real time      0.1770
    MIXING:  cpu time      0.1905: real time      0.1905
    --------------------------------------------
      LOOP:  cpu time      0.6663: real time      0.6666

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1002815E-05  (-0.3239355E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916397 magnetization 

 Broyden mixing:
  rms(total) = 0.64845E-05    rms(broyden)= 0.64840E-05
  rms(prec ) = 0.11158E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4216
  8.0588  4.3287  2.6806  2.4242  1.8797  1.8797  1.4246  1.0539  1.0228  0.9741
  0.9104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78852174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02905216
  PAW double counting   =       545.12572156     -547.22299460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29880543
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335182 eV

  energy without entropy =      -14.23335182  energy(sigma->0) =      -14.23335182


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1106
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2985: real time      0.2989

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4562166E-06  (-0.6420180E-09)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916397 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78856854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02905379
  PAW double counting   =       545.12581892     -547.22307406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29877863
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335228 eV

  energy without entropy =      -14.23335228  energy(sigma->0) =      -14.23335228


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5075       2 -44.5921       3 -44.5935
 
 
 
 E-fermi :  -6.9090     XC(G=0):  -0.3363     alpha+bet : -0.0753

 val. band max:       -7.1601071375   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9605338718   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1995732657
 Fermi energy:        -6.9090346311

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2388      2.00000
      2     -13.0335      2.00000
      3      -9.2169      2.00000
      4      -7.1601      2.00000
      5      -0.9605      0.00000
      6       0.2581      0.00000
      7       0.5232      0.00000
      8       0.7871      0.00000
      9       0.8271      0.00000
     10       0.9514      0.00000
     11       0.9918      0.00000
     12       1.4658      0.00000
     13       1.5339      0.00000
     14       1.7270      0.00000
     15       1.7957      0.00000
     16       1.8579      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
 13.801 -16.919   0.000   0.104  -0.001  -0.000  -0.128   0.002
-16.919  20.773  -0.000  -0.132   0.002   0.000   0.163  -0.002
  0.000  -0.000 -10.558  -0.000  -0.002  13.085   0.000   0.003
  0.104  -0.132  -0.000 -10.473   0.002   0.000  12.972  -0.002
 -0.001   0.002  -0.002   0.002 -10.350   0.003  -0.002  12.811
 -0.000   0.000  13.085   0.000   0.003 -16.144  -0.000  -0.004
 -0.128   0.163   0.000  12.972  -0.002  -0.000 -15.994   0.003
  0.002  -0.002   0.003  -0.002  12.811  -0.004   0.003 -15.781
 total augmentation occupancy for first ion, spin component:            1
  2.744   0.448  -0.000  -0.429   0.005  -0.000  -0.171   0.002
  0.448   0.127  -0.000  -0.416   0.005  -0.000  -0.075   0.001
 -0.000  -0.000   2.408   0.000   0.003   0.465   0.000   0.003
 -0.429  -0.416   0.000   2.293  -0.002   0.000   0.329  -0.002
  0.005   0.005   0.003  -0.002   2.125   0.003  -0.002   0.134
 -0.000  -0.000   0.465   0.000   0.003   0.090   0.000   0.001
 -0.171  -0.075   0.000   0.329  -0.002   0.000   0.052  -0.001
  0.002   0.001   0.003  -0.002   0.134   0.001  -0.001   0.008


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


    CHARGE:  cpu time      0.2155: real time      0.2155
    FORLOC:  cpu time      0.0202: real time      0.0202
    FORNL :  cpu time      0.0523: real time      0.0523
    STRESS:  cpu time      0.3274: real time      0.3276
    FORCOR:  cpu time      0.0966: real time      0.0967
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.1929: real time      0.1930
    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     0.12978     0.12978     0.12978
  Ewald     -36.41505    84.46447    30.41105     1.17116     0.01537    -0.83722
  Hartree   146.41930   167.82507   158.54432     0.20541     0.00139    -0.15038
  E(xc)     -36.42628   -35.93257   -36.13065     0.00482     0.00004    -0.00373
  Local    -219.19150  -325.74462  -277.56114    -1.02781    -0.01074     0.72802
  n-local   -30.90610   -30.20877   -31.04003     0.00682    -0.00064     0.00167
  augment     8.17633     5.78283     6.75215    -0.02337    -0.00025     0.01795
  Kinetic   168.15570   133.62637   148.82382    -0.33704    -0.00243     0.24368
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05783    -0.05746    -0.07070    -0.00001     0.00274    -0.00001
  in kB      -0.05362    -0.05327    -0.06556    -0.00001     0.00254    -0.00001
  external pressure =       -0.06 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
 -----------------------------------------------------------------------------------------------
   0.790E+00 -.142E-01 -.627E+02   -.141E+01 0.258E-01 0.112E+03   0.619E+00 -.706E-02 -.491E+02   0.196E-04 -.910E-05 -.214E-03
   -.134E+01 -.714E+02 0.510E+02   0.147E+01 0.782E+02 -.559E+02   -.127E+00 -.675E+01 0.487E+01   0.156E-05 0.255E-06 -.180E-04
   0.545E-01 0.715E+02 0.510E+02   -.590E-01 -.782E+02 -.559E+02   0.456E-02 0.675E+01 0.487E+01   0.265E-05 -.842E-06 -.175E-04
 -----------------------------------------------------------------------------------------------
   -.496E+00 0.356E-02 0.393E+02   -.173E-15 -.142E-13 0.000E+00   0.496E+00 -.356E-02 -.393E+02   0.238E-04 -.969E-05 -.249E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733         0.000052      0.004606     -0.003494
      6.01500      6.76830      5.70226         0.000007     -0.004086      0.003532
      6.00000      5.23170      5.70226        -0.000060     -0.000519     -0.000038
 -----------------------------------------------------------------------------------
    total drift:                                0.000128     -0.000011      0.000061


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23335228 eV

  energy  without entropy=      -14.23335228  energy(sigma->0) =      -14.23335228
 d Force = 0.4654447E-02[-0.523E-04, 0.936E-02]  d Energy = 0.4666438E-02-0.120E-04
 d Force = 0.1690123E+01[ 0.170E+01, 0.168E+01]  d Ewald  = 0.1690392E+01-0.269E-03
 


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


    POTLOK:  cpu time      0.2314: real time      0.2314


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


 Finite differences progress:
  Degree of freedom:   4/  9
  Displacement:        1/  2
  Total:               7/ 18
      MLFF:  cpu time      0.0004: real time      0.0009
    WAVPRE:  cpu time      0.3758: real time      0.3759
    FEWALD:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.0147: real time      0.0147
     LOOP+:  cpu time      9.8017: real time      9.8064


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.1089: real time      0.1095
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0664: real time      0.0664
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1838: real time      0.1838
    MIXING:  cpu time      0.1738: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6325: real time      0.6331

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5404536E-03  (-0.2754810E-01)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916126 magnetization 

 Broyden mixing:
  rms(total) = 0.16817E-01    rms(broyden)= 0.16787E-01
  rms(prec ) = 0.18020E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78888970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02932190
  PAW double counting   =       545.12662799     -547.22388463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29818317
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23281137 eV

  energy without entropy =      -14.23281137  energy(sigma->0) =      -14.23281137


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1087: real time      0.1087
    SETDIJ:  cpu time      0.1006: real time      0.1006
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1757: real time      0.1761
    MIXING:  cpu time      0.1707: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      0.6445: real time      0.6450

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3123837E-03  (-0.2774317E-03)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916631 magnetization 

 Broyden mixing:
  rms(total) = 0.97740E-02    rms(broyden)= 0.97709E-02
  rms(prec ) = 0.10668E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9475
  1.9475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78574316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02904196
  PAW double counting   =       545.13236627     -547.22959317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30139190
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23312375 eV

  energy without entropy =      -14.23312375  energy(sigma->0) =      -14.23312375


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




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


    POTLOK:  cpu time      0.1090: real time      0.1092
    SETDIJ:  cpu time      0.1018: real time      0.1018
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1867: real time      0.1867
    MIXING:  cpu time      0.1704: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      0.6566: real time      0.6568

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7255870E-04  (-0.7594727E-05)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916275 magnetization 

 Broyden mixing:
  rms(total) = 0.23806E-02    rms(broyden)= 0.23800E-02
  rms(prec ) = 0.28570E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8030
  1.0406  2.5654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.79286206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02936746
  PAW double counting   =       545.13851665     -547.23585878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29455583
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23319631 eV

  energy without entropy =      -14.23319631  energy(sigma->0) =      -14.23319631


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      0.1008: real time      0.1008
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1755: real time      0.1755
    MIXING:  cpu time      0.1718: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6455: real time      0.6457

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1042860E-04  (-0.9507536E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916419 magnetization 

 Broyden mixing:
  rms(total) = 0.55740E-03    rms(broyden)= 0.55716E-03
  rms(prec ) = 0.99055E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9010
  0.9713  2.4651  2.2666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.79083075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02925275
  PAW double counting   =       545.13153578     -547.22881473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29654602
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23320674 eV

  energy without entropy =      -14.23320674  energy(sigma->0) =      -14.23320674


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      0.1004: real time      0.1004
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1855: real time      0.1856
    MIXING:  cpu time      0.1759: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time      0.6612: real time      0.6615

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4628844E-04  (-0.5019432E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916443 magnetization 

 Broyden mixing:
  rms(total) = 0.16968E-03    rms(broyden)= 0.16963E-03
  rms(prec ) = 0.47377E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9445
  3.1399  2.4649  0.9570  1.2164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78967036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02916479
  PAW double counting   =       545.12779714     -547.22505573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29768512
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23325303 eV

  energy without entropy =      -14.23325303  energy(sigma->0) =      -14.23325303


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      0.1002: real time      0.1002
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1772: real time      0.1772
    MIXING:  cpu time      0.1796: real time      0.1796
    --------------------------------------------
      LOOP:  cpu time      0.6571: real time      0.6573

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3303835E-04  (-0.3150875E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916372 magnetization 

 Broyden mixing:
  rms(total) = 0.15501E-03    rms(broyden)= 0.15499E-03
  rms(prec ) = 0.31226E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1887
  4.0452  2.6675  2.1409  0.9851  1.1050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.79018452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02917673
  PAW double counting   =       545.12759184     -547.22486139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29720497
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23328606 eV

  energy without entropy =      -14.23328606  energy(sigma->0) =      -14.23328606


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      0.0991: real time      0.0993
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1731: real time      0.1731
    MIXING:  cpu time      0.1803: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time      0.6508: real time      0.6511

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3968085E-04  (-0.5588080E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916418 magnetization 

 Broyden mixing:
  rms(total) = 0.77886E-04    rms(broyden)= 0.77868E-04
  rms(prec ) = 0.14792E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0567
  4.3370  2.6854  2.2997  1.1847  0.9692  0.8642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78866212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02907005
  PAW double counting   =       545.12491698     -547.22216527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29868162
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23332574 eV

  energy without entropy =      -14.23332574  energy(sigma->0) =      -14.23332574


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1092
    SETDIJ:  cpu time      0.0991: real time      0.0991
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1732: real time      0.1732
    MIXING:  cpu time      0.1825: real time      0.1826
    --------------------------------------------
      LOOP:  cpu time      0.6531: real time      0.6534

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1006165E-04  (-0.4589477E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916409 magnetization 

 Broyden mixing:
  rms(total) = 0.62822E-04    rms(broyden)= 0.62813E-04
  rms(prec ) = 0.10824E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2821
  5.3267  3.0966  2.5354  2.0023  1.0753  1.0263  0.9120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78869510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02906720
  PAW double counting   =       545.12570021     -547.22295763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29864674
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23333581 eV

  energy without entropy =      -14.23333581  energy(sigma->0) =      -14.23333581


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




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


    POTLOK:  cpu time      0.1092: real time      0.1093
    SETDIJ:  cpu time      0.0993: real time      0.0994
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1732: real time      0.1732
    MIXING:  cpu time      0.1838: real time      0.1838
    --------------------------------------------
      LOOP:  cpu time      0.6548: real time      0.6549

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9498322E-05  (-0.6003023E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916385 magnetization 

 Broyden mixing:
  rms(total) = 0.24612E-04    rms(broyden)= 0.24609E-04
  rms(prec ) = 0.52292E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3226
  6.3903  3.2811  2.5761  2.0948  0.9793  1.0265  1.1161  1.1161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78882850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02907060
  PAW double counting   =       545.12668780     -547.22395465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29851680
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23334530 eV

  energy without entropy =      -14.23334530  energy(sigma->0) =      -14.23334530


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1092
    SETDIJ:  cpu time      0.0999: real time      0.1002
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1723: real time      0.1723
    MIXING:  cpu time      0.1814: real time      0.1814
    --------------------------------------------
      LOOP:  cpu time      0.6515: real time      0.6518

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3216211E-05  (-0.6935858E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916406 magnetization 

 Broyden mixing:
  rms(total) = 0.16522E-04    rms(broyden)= 0.16518E-04
  rms(prec ) = 0.34738E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5038
  7.4461  3.6277  2.8993  2.2849  2.1094  0.9747  0.9747  1.1088  1.1088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78847693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02904985
  PAW double counting   =       545.12626706     -547.22352763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29885712
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23334852 eV

  energy without entropy =      -14.23334852  energy(sigma->0) =      -14.23334852


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1073: real time      0.1074
    SETDIJ:  cpu time      0.1022: real time      0.1022
     EDDAV:  cpu time      0.0884: real time      0.0884
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1990: real time      0.1990
    MIXING:  cpu time      0.1835: real time      0.1837
    --------------------------------------------
      LOOP:  cpu time      0.6806: real time      0.6808

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2373396E-05  (-0.8896931E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916388 magnetization 

 Broyden mixing:
  rms(total) = 0.11277E-04    rms(broyden)= 0.11272E-04
  rms(prec ) = 0.18777E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4615
  7.8347  4.2259  2.8045  2.5146  1.8931  1.3283  0.9563  1.0017  1.0277  1.0277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78873145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02906366
  PAW double counting   =       545.12669169     -547.22395660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29861444
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335089 eV

  energy without entropy =      -14.23335089  energy(sigma->0) =      -14.23335089


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1194: real time      0.1195
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3078: real time      0.3079

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6064338E-06  (-0.9889920E-09)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916388 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78852029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02905145
  PAW double counting   =       545.12626375     -547.22352410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29881856
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335150 eV

  energy without entropy =      -14.23335150  energy(sigma->0) =      -14.23335150


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5075       2 -44.5922       3 -44.5935
 
 
 
 E-fermi :  -6.9092     XC(G=0):  -0.3363     alpha+bet : -0.0753

 val. band max:       -7.1601107054   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9600339384   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2000767670
 Fermi energy:        -6.9092209757

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2388      2.00000
      2     -13.0336      2.00000
      3      -9.2169      2.00000
      4      -7.1601      2.00000
      5      -0.9600      0.00000
      6       0.2544      0.00000
      7       0.5240      0.00000
      8       0.7868      0.00000
      9       0.8271      0.00000
     10       0.9612      0.00000
     11       0.9971      0.00000
     12       1.4611      0.00000
     13       1.5233      0.00000
     14       1.7171      0.00000
     15       1.7888      0.00000
     16       1.8576      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
 13.801 -16.919   0.000   0.104   0.001  -0.000  -0.128  -0.002
-16.919  20.773  -0.000  -0.132  -0.002   0.000   0.163   0.002
  0.000  -0.000 -10.558  -0.000   0.002  13.085   0.000  -0.003
  0.104  -0.132  -0.000 -10.473  -0.002   0.000  12.972   0.002
  0.001  -0.002   0.002  -0.002 -10.350  -0.003   0.002  12.811
 -0.000   0.000  13.085   0.000  -0.003 -16.144  -0.000   0.004
 -0.128   0.163   0.000  12.972   0.002  -0.000 -15.994  -0.003
 -0.002   0.002  -0.003   0.002  12.811   0.004  -0.003 -15.781
 total augmentation occupancy for first ion, spin component:            1
  2.744   0.448  -0.000  -0.429  -0.005  -0.000  -0.171  -0.002
  0.448   0.127  -0.000  -0.416  -0.005  -0.000  -0.075  -0.001
 -0.000  -0.000   2.408   0.000  -0.003   0.465   0.000  -0.003
 -0.429  -0.416   0.000   2.293   0.002   0.000   0.329   0.002
 -0.005  -0.005  -0.003   0.002   2.125  -0.003   0.002   0.134
 -0.000  -0.000   0.465   0.000  -0.003   0.090   0.000  -0.001
 -0.171  -0.075   0.000   0.329   0.002   0.000   0.052   0.001
 -0.002  -0.001  -0.003   0.002   0.134  -0.001   0.001   0.008


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


    CHARGE:  cpu time      0.2450: real time      0.2450
    FORLOC:  cpu time      0.0201: real time      0.0201
    FORNL :  cpu time      0.0524: real time      0.0524
    STRESS:  cpu time      0.3055: real time      0.3059
    FORCOR:  cpu time      0.0972: real time      0.0972
    FORHAR:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.1904: real time      0.1904
    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     0.12978     0.12978     0.12978
  Ewald     -36.41505    84.46447    30.41105    -1.17116     0.01537     0.83722
  Hartree   146.41927   167.82505   158.54430    -0.20541     0.00139     0.15038
  E(xc)     -36.42628   -35.93257   -36.13065    -0.00482     0.00004     0.00372
  Local    -219.19149  -325.74462  -277.56113     1.02779    -0.01074    -0.72802
  n-local   -30.90610   -30.20877   -31.04003    -0.00682    -0.00064    -0.00167
  augment     8.17633     5.78282     6.75215     0.02337    -0.00025    -0.01795
  Kinetic   168.15570   133.62635   148.82381     0.33704    -0.00243    -0.24367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05785    -0.05748    -0.07072    -0.00000     0.00274     0.00002
  in kB      -0.05363    -0.05330    -0.06557    -0.00000     0.00254     0.00002
  external pressure =       -0.06 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
 -----------------------------------------------------------------------------------------------
   -.790E+00 -.142E-01 -.627E+02   0.141E+01 0.258E-01 0.112E+03   -.618E+00 -.707E-02 -.491E+02   0.166E-04 -.101E-04 -.312E-04
   0.134E+01 -.714E+02 0.510E+02   -.147E+01 0.782E+02 -.559E+02   0.127E+00 -.675E+01 0.487E+01   0.281E-05 0.453E-05 -.587E-05
   -.545E-01 0.715E+02 0.510E+02   0.590E-01 -.782E+02 -.559E+02   -.456E-02 0.675E+01 0.487E+01   -.943E-06 -.587E-05 -.584E-05
 -----------------------------------------------------------------------------------------------
   0.496E+00 0.355E-02 0.393E+02   0.271E-15 -.142E-13 0.711E-14   -.496E+00 -.356E-02 -.393E+02   0.185E-04 -.114E-04 -.429E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733         0.000005      0.004600     -0.003506
      5.98500      6.76830      5.70226        -0.000034     -0.004082      0.003538
      6.00000      5.23170      5.70226         0.000029     -0.000517     -0.000032
 -----------------------------------------------------------------------------------
    total drift:                               -0.000024     -0.000020      0.000032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23335150 eV

  energy  without entropy=      -14.23335150  energy(sigma->0) =      -14.23335150
 d Force = 0.3920515E-06[ 0.101E-05,-0.222E-06]  d Energy =-0.7751190E-06 0.117E-05
 d Force =-0.3056536E-08[ 0.440E-01,-0.440E-01]  d Ewald  =-0.3058773E-08 0.224E-11
 


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


    POTLOK:  cpu time      0.2332: real time      0.2332


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


 Finite differences progress:
  Degree of freedom:   4/  9
  Displacement:        2/  2
  Total:               8/ 18
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.3914: real time      0.3921
    FEWALD:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.0147: real time      0.0147
     LOOP+:  cpu time      9.2106: real time      9.2164


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0774: real time      0.0774
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1709: real time      0.1709
    MIXING:  cpu time      0.1734: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.6313: real time      0.6315

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3756620E-02  (-0.1486189E-01)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6881709 magnetization 

 Broyden mixing:
  rms(total) = 0.16092E-01    rms(broyden)= 0.16079E-01
  rms(prec ) = 0.17945E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -472.17743631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99941437
  PAW double counting   =       545.12615400     -547.22341372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.72455127
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22959427 eV

  energy without entropy =      -14.22959427  energy(sigma->0) =      -14.22959427


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1091
    SETDIJ:  cpu time      0.0992: real time      0.0995
     EDDAV:  cpu time      0.0890: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1722: real time      0.1722
    MIXING:  cpu time      0.1745: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.6440: real time      0.6444

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7908741E-04  (-0.2470987E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891875 magnetization 

 Broyden mixing:
  rms(total) = 0.88117E-02    rms(broyden)= 0.88093E-02
  rms(prec ) = 0.95950E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5418
  1.5418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -471.94069589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98639038
  PAW double counting   =       543.44338101     -545.53657309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.95225627
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22951519 eV

  energy without entropy =      -14.22951519  energy(sigma->0) =      -14.22951519


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1092
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1726: real time      0.1726
    MIXING:  cpu time      0.1755: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.6453: real time      0.6455

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1424641E-04  (-0.1302369E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6894753 magnetization 

 Broyden mixing:
  rms(total) = 0.35919E-02    rms(broyden)= 0.35913E-02
  rms(prec ) = 0.39757E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7117
  1.1790  2.2443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -471.88533446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98339001
  PAW double counting   =       542.27580520     -544.36780615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.00579420
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22950094 eV

  energy without entropy =      -14.22950094  energy(sigma->0) =      -14.22950094


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1092
    SETDIJ:  cpu time      0.0989: real time      0.0990
     EDDAV:  cpu time      0.0889: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1707: real time      0.1707
    MIXING:  cpu time      0.1714: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      0.6391: real time      0.6392

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5303745E-05  (-0.4009504E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6892733 magnetization 

 Broyden mixing:
  rms(total) = 0.78936E-03    rms(broyden)= 0.78921E-03
  rms(prec ) = 0.10524E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5201
  2.4644  1.0479  1.0479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -471.91057377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98476965
  PAW double counting   =       541.69534996     -543.78750440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98178635
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22950624 eV

  energy without entropy =      -14.22950624  energy(sigma->0) =      -14.22950624


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1074: real time      0.1075
    SETDIJ:  cpu time      0.0997: real time      0.0997
     EDDAV:  cpu time      0.0885: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1739: real time      0.1741
    MIXING:  cpu time      0.1728: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.6424: real time      0.6427

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5544983E-05  (-0.6268822E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893913 magnetization 

 Broyden mixing:
  rms(total) = 0.36984E-03    rms(broyden)= 0.36967E-03
  rms(prec ) = 0.58941E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6054
  2.4317  2.0330  1.0875  0.8696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -471.89669093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98398308
  PAW double counting   =       541.56649378     -543.65830809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.99522829
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22951179 eV

  energy without entropy =      -14.22951179  energy(sigma->0) =      -14.22951179


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1075: real time      0.1075
    SETDIJ:  cpu time      0.0999: real time      0.0999
     EDDAV:  cpu time      0.0660: real time      0.0660
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1758: real time      0.1758
    MIXING:  cpu time      0.1744: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.6237: real time      0.6239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1485072E-04  (-0.1422148E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893873 magnetization 

 Broyden mixing:
  rms(total) = 0.12439E-03    rms(broyden)= 0.12434E-03
  rms(prec ) = 0.30690E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5917
  2.6843  2.1585  1.1265  0.9947  0.9947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -471.90046486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98415304
  PAW double counting   =       541.57013487     -543.66207204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.99151631
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22952664 eV

  energy without entropy =      -14.22952664  energy(sigma->0) =      -14.22952664


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1758: real time      0.1759
    MIXING:  cpu time      0.1784: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      0.6511: real time      0.6513

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1230837E-04  (-0.7442762E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893679 magnetization 

 Broyden mixing:
  rms(total) = 0.89725E-04    rms(broyden)= 0.89704E-04
  rms(prec ) = 0.21453E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7261
  2.8125  2.3789  2.1025  0.9712  0.9712  1.1201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -471.90312393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98427953
  PAW double counting   =       541.56726472     -543.65928439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98891355
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22953895 eV

  energy without entropy =      -14.22953895  energy(sigma->0) =      -14.22953895


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      0.0997: real time      0.0997
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1794: real time      0.1795
    MIXING:  cpu time      0.1827: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time      0.6611: real time      0.6614

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1887452E-04  (-0.1479266E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893712 magnetization 

 Broyden mixing:
  rms(total) = 0.43796E-04    rms(broyden)= 0.43786E-04
  rms(prec ) = 0.10553E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8179
  3.8694  2.5003  1.6939  1.6939  0.9624  0.9624  1.0432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -471.90252382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98422588
  PAW double counting   =       541.57543082     -543.66744308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98948630
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22955782 eV

  energy without entropy =      -14.22955782  energy(sigma->0) =      -14.22955782


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1107
    SETDIJ:  cpu time      0.0985: real time      0.0985
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1732: real time      0.1732
    MIXING:  cpu time      0.1841: real time      0.1841
    --------------------------------------------
      LOOP:  cpu time      0.6555: real time      0.6556

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7191850E-05  (-0.2948872E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893759 magnetization 

 Broyden mixing:
  rms(total) = 0.30532E-04    rms(broyden)= 0.30527E-04
  rms(prec ) = 0.70352E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0591
  5.2777  2.7740  2.3667  1.8555  1.1983  0.9747  0.9747  1.0516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -471.90209419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98419621
  PAW double counting   =       541.57338817     -543.66538140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98991248
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22956501 eV

  energy without entropy =      -14.22956501  energy(sigma->0) =      -14.22956501


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




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


    POTLOK:  cpu time      0.1108: real time      0.1111
    SETDIJ:  cpu time      0.0986: real time      0.0986
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1732: real time      0.1732
    MIXING:  cpu time      0.1863: real time      0.1863
    --------------------------------------------
      LOOP:  cpu time      0.6579: real time      0.6583

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7082534E-05  (-0.3637698E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893719 magnetization 

 Broyden mixing:
  rms(total) = 0.19386E-04    rms(broyden)= 0.19380E-04
  rms(prec ) = 0.35427E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0672
  5.9015  2.9194  2.4098  1.6992  1.6992  0.9944  0.9944  0.9933  0.9933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -471.90237159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98421044
  PAW double counting   =       541.57270475     -543.66469357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98966080
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22957210 eV

  energy without entropy =      -14.22957210  energy(sigma->0) =      -14.22957210


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      0.0984: real time      0.0984
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1740: real time      0.1744
    MIXING:  cpu time      0.1882: real time      0.1882
    --------------------------------------------
      LOOP:  cpu time      0.6604: real time      0.6609

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1967135E-05  (-0.3976709E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893737 magnetization 

 Broyden mixing:
  rms(total) = 0.69765E-05    rms(broyden)= 0.69746E-05
  rms(prec ) = 0.19216E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2712
  7.3221  3.6102  2.6155  2.1198  1.9126  1.1786  0.9848  0.9848  1.0572  0.9266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -471.90204503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98419158
  PAW double counting   =       541.57203973     -543.66402742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98997160
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22957406 eV

  energy without entropy =      -14.22957406  energy(sigma->0) =      -14.22957406


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      0.0986: real time      0.0986
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1753: real time      0.1753
    MIXING:  cpu time      0.1909: real time      0.1909
    --------------------------------------------
      LOOP:  cpu time      0.6634: real time      0.6634

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1017545E-05  (-0.2506068E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893738 magnetization 

 Broyden mixing:
  rms(total) = 0.63696E-05    rms(broyden)= 0.63692E-05
  rms(prec ) = 0.12033E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3546
  7.9430  4.0837  2.7168  2.3693  1.8634  1.8634  1.0186  1.0186  0.9829  0.9829
  1.0576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -471.90196559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98418748
  PAW double counting   =       541.57183358     -543.66382501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.99004421
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22957508 eV

  energy without entropy =      -14.22957508  energy(sigma->0) =      -14.22957508


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1074: real time      0.1075
    SETDIJ:  cpu time      0.0995: real time      0.0995
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2956: real time      0.2958

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6409160E-06  (-0.1308953E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893738 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853534
  -Hartree energ DENC   =      -471.90202643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98419161
  PAW double counting   =       541.57250581     -543.66449787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98998750
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22957572 eV

  energy without entropy =      -14.22957572  energy(sigma->0) =      -14.22957572


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.4979       2 -44.4492       3 -44.5861
 
 
 
 E-fermi :  -6.8848     XC(G=0):  -0.3335     alpha+bet : -0.0753

 val. band max:       -7.1448725097   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9758953760   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1689771337
 Fermi energy:        -6.8848004103

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1638      2.00000
      2     -13.0044      2.00000
      3      -9.1820      2.00000
      4      -7.1449      2.00000
      5      -0.9759      0.00000
      6       0.2560      0.00000
      7       0.5131      0.00000
      8       0.7891      0.00000
      9       0.8268      0.00000
     10       0.9687      0.00000
     11       0.9973      0.00000
     12       1.4580      0.00000
     13       1.5225      0.00000
     14       1.7225      0.00000
     15       1.7866      0.00000
     16       1.8578      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
 13.800 -16.918   0.002   0.102   0.000  -0.002  -0.125  -0.000
-16.918  20.771  -0.002  -0.130  -0.000   0.003   0.160   0.000
  0.002  -0.002 -10.557  -0.002   0.000  13.083   0.003  -0.000
  0.102  -0.130  -0.002 -10.471  -0.000   0.003  12.970   0.000
  0.000  -0.000   0.000  -0.000 -10.351  -0.000   0.000  12.811
 -0.002   0.003  13.083   0.003  -0.000 -16.142  -0.004   0.000
 -0.125   0.160   0.003  12.970   0.000  -0.004 -15.991  -0.000
 -0.000   0.000  -0.000   0.000  12.811   0.000  -0.000 -15.782
 total augmentation occupancy for first ion, spin component:            1
  2.730   0.441  -0.009  -0.419   0.000  -0.003  -0.167   0.000
  0.441   0.124  -0.003  -0.411  -0.000  -0.001  -0.073  -0.000
 -0.009  -0.003   2.395   0.012   0.000   0.462   0.003  -0.000
 -0.419  -0.411   0.012   2.280  -0.000   0.003   0.325   0.000
  0.000  -0.000   0.000  -0.000   2.122  -0.000   0.000   0.133
 -0.003  -0.001   0.462   0.003  -0.000   0.089   0.001  -0.000
 -0.167  -0.073   0.003   0.325   0.000   0.001   0.051   0.000
  0.000  -0.000  -0.000   0.000   0.133  -0.000   0.000   0.008


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


    CHARGE:  cpu time      0.2156: real time      0.2157
    FORLOC:  cpu time      0.0201: real time      0.0201
    FORNL :  cpu time      0.0522: real time      0.0522
    STRESS:  cpu time      0.3021: real time      0.3021
    FORCOR:  cpu time      0.0965: real time      0.0967
    FORHAR:  cpu time      0.0273: real time      0.0273
    MIXING:  cpu time      0.1879: real time      0.1879
    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     0.12978     0.12978     0.12978
  Ewald     -36.43876    84.52133    29.22594    -0.00000     0.73604    -0.00000
  Hartree   146.09833   167.71924   158.08441    -0.00000    -0.00564     0.00000
  E(xc)     -36.37947   -35.88126   -36.08777    -0.00000     0.00085     0.00000
  Local    -218.74395  -325.81471  -276.19410     0.00001    -0.38048    -0.00000
  n-local   -30.83798   -30.07897   -30.89363     0.00000    -0.06385    -0.00000
  augment     8.16328     5.76965     6.75040    -0.00000    -0.00746     0.00000
  Kinetic   167.95146   133.15780   148.76106    -0.00000    -0.00773     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05730    -0.47714    -0.22392     0.00000     0.27173    -0.00000
  in kB      -0.05313    -0.44239    -0.20762     0.00000     0.25194    -0.00000
  external pressure =       -0.23 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
 -----------------------------------------------------------------------------------------------
   -.163E-04 -.667E+00 -.614E+02   -.202E-06 0.124E+01 0.110E+03   -.377E-05 -.113E+00 -.487E+02   0.161E-04 0.939E-05 0.125E-04
   -.114E-05 -.708E+02 0.496E+02   0.983E-07 0.769E+02 -.539E+02   0.376E-06 -.652E+01 0.459E+01   -.235E-06 -.514E-06 0.219E-05
   -.166E-05 0.714E+02 0.510E+02   0.104E-06 -.781E+02 -.559E+02   -.278E-06 0.676E+01 0.486E+01   0.164E-05 0.273E-06 0.181E-05
 -----------------------------------------------------------------------------------------------
   -.191E-04 -.123E+00 0.392E+02   -.852E-17 0.000E+00 0.711E-14   -.367E-05 0.123E+00 -.392E+02   0.175E-04 0.914E-05 0.165E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733        -0.000002      0.456020     -0.261614
      6.00000      6.78330      5.70226         0.000001     -0.498333      0.304418
      6.00000      5.23170      5.70226         0.000002      0.042313     -0.042805
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000156     -0.000007


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.22957572 eV

  energy  without entropy=      -14.22957572  energy(sigma->0) =      -14.22957572
 d Force =-0.3768359E-02[-0.747E-02,-0.617E-04]  d Energy =-0.3775778E-02 0.742E-05
 d Force = 0.1151773E+01[ 0.115E+01, 0.115E+01]  d Ewald  = 0.1151958E+01-0.185E-03
 


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


    POTLOK:  cpu time      0.2296: real time      0.2296


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


 Finite differences progress:
  Degree of freedom:   5/  9
  Displacement:        1/  2
  Total:               9/ 18
      MLFF:  cpu time      0.0004: real time      0.0009
    WAVPRE:  cpu time      0.3766: real time      0.3766
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0146: real time      0.0146
     LOOP+:  cpu time      9.7274: real time      9.7318


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.1062: real time      0.1064
    SETDIJ:  cpu time      0.0999: real time      0.1002
     EDDAV:  cpu time      0.0775: real time      0.0775
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2007: real time      0.2008
    MIXING:  cpu time      0.1686: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      0.6532: real time      0.6536

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4089326E-03  (-0.3282900E-01)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6963130 magnetization 

 Broyden mixing:
  rms(total) = 0.27499E-01    rms(broyden)= 0.27488E-01
  rms(prec ) = 0.31144E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.13387596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.04450318
  PAW double counting   =       541.57244061     -543.66443166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.16516835
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22998401 eV

  energy without entropy =      -14.22998401  energy(sigma->0) =      -14.22998401


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      0.1001: real time      0.1001
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1829: real time      0.1830
    MIXING:  cpu time      0.1760: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time      0.6593: real time      0.6596

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6208254E-03  (-0.6913037E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6944860 magnetization 

 Broyden mixing:
  rms(total) = 0.15257E-01    rms(broyden)= 0.15252E-01
  rms(prec ) = 0.16572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5122
  1.5122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.60835481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07053052
  PAW double counting   =       545.00166143     -547.10169904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.70804945
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22936319 eV

  energy without entropy =      -14.22936319  energy(sigma->0) =      -14.22936319


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1111
    SETDIJ:  cpu time      0.0998: real time      0.0999
     EDDAV:  cpu time      0.0893: real time      0.0893
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1848: real time      0.1848
    MIXING:  cpu time      0.1773: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      0.6623: real time      0.6624

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1059523E-03  (-0.5305004E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6937965 magnetization 

 Broyden mixing:
  rms(total) = 0.61751E-02    rms(broyden)= 0.61735E-02
  rms(prec ) = 0.67351E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6582
  1.3108  2.0056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.73993901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07753725
  PAW double counting   =       547.40017421     -549.50307768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.58050016
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22925724 eV

  energy without entropy =      -14.22925724  energy(sigma->0) =      -14.22925724


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      0.1004: real time      0.1006
     EDDAV:  cpu time      0.0774: real time      0.0774
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1790: real time      0.1791
    MIXING:  cpu time      0.1779: real time      0.1780
    --------------------------------------------
      LOOP:  cpu time      0.6467: real time      0.6471

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3114994E-04  (-0.1615730E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942681 magnetization 

 Broyden mixing:
  rms(total) = 0.17866E-02    rms(broyden)= 0.17863E-02
  rms(prec ) = 0.21402E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5426
  2.4862  1.0708  1.0708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.67918424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07415119
  PAW double counting   =       548.46006855     -550.56244665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.63842538
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22928839 eV

  energy without entropy =      -14.22928839  energy(sigma->0) =      -14.22928839


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1771: real time      0.1771
    MIXING:  cpu time      0.1780: real time      0.1781
    --------------------------------------------
      LOOP:  cpu time      0.6536: real time      0.6538

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1831051E-04  (-0.3946460E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6939641 magnetization 

 Broyden mixing:
  rms(total) = 0.67537E-03    rms(broyden)= 0.67483E-03
  rms(prec ) = 0.91653E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5509
  2.5393  1.6360  1.2420  0.7861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.71881129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07635046
  PAW double counting   =       548.90428972     -551.00767473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.60000900
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22930670 eV

  energy without entropy =      -14.22930670  energy(sigma->0) =      -14.22930670


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0892: real time      0.0893
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1839: real time      0.1839
    MIXING:  cpu time      0.1763: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time      0.6583: real time      0.6584

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2506759E-04  (-0.3797333E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6939775 magnetization 

 Broyden mixing:
  rms(total) = 0.30123E-03    rms(broyden)= 0.30117E-03
  rms(prec ) = 0.49738E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5437
  2.6417  1.9640  1.2380  0.9373  0.9373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.71055476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07591520
  PAW double counting   =       548.90380978     -551.00699799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.60805214
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22933176 eV

  energy without entropy =      -14.22933176  energy(sigma->0) =      -14.22933176


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1098
    SETDIJ:  cpu time      0.0998: real time      0.0999
     EDDAV:  cpu time      0.0888: real time      0.0888
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1739: real time      0.1740
    MIXING:  cpu time      0.1776: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      0.6500: real time      0.6502

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2022202E-04  (-0.2742000E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940301 magnetization 

 Broyden mixing:
  rms(total) = 0.12612E-03    rms(broyden)= 0.12603E-03
  rms(prec ) = 0.28740E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6431
  2.4939  2.4939  1.8945  0.9139  0.9139  1.1483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.70136055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07542800
  PAW double counting   =       548.88966677     -550.99262729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61700707
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22935199 eV

  energy without entropy =      -14.22935199  energy(sigma->0) =      -14.22935199


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1082: real time      0.1083
    SETDIJ:  cpu time      0.0998: real time      0.0998
     EDDAV:  cpu time      0.0893: real time      0.0893
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1760: real time      0.1760
    MIXING:  cpu time      0.1779: real time      0.1780
    --------------------------------------------
      LOOP:  cpu time      0.6512: real time      0.6515

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2266260E-04  (-0.2307542E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940395 magnetization 

 Broyden mixing:
  rms(total) = 0.13698E-03    rms(broyden)= 0.13697E-03
  rms(prec ) = 0.20654E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7117
  3.4902  2.4566  1.5461  1.5461  0.9896  0.9896  0.9634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.69872688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07529692
  PAW double counting   =       548.86148881     -550.96434848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61963318
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22937465 eV

  energy without entropy =      -14.22937465  energy(sigma->0) =      -14.22937465


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1076: real time      0.1076
    SETDIJ:  cpu time      0.0997: real time      0.0997
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1773: real time      0.1773
    MIXING:  cpu time      0.1841: real time      0.1842
    --------------------------------------------
      LOOP:  cpu time      0.6574: real time      0.6575

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8048955E-05  (-0.5270583E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940207 magnetization 

 Broyden mixing:
  rms(total) = 0.52739E-04    rms(broyden)= 0.52715E-04
  rms(prec ) = 0.10733E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9776
  5.0059  2.6149  2.2817  1.8880  0.9541  0.9541  1.0612  1.0612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.70084488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07541332
  PAW double counting   =       548.87483969     -550.97776047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61757850
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22938270 eV

  energy without entropy =      -14.22938270  energy(sigma->0) =      -14.22938270


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1124
    SETDIJ:  cpu time      0.1009: real time      0.1010
     EDDAV:  cpu time      0.0894: real time      0.0897
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1795: real time      0.1795
    MIXING:  cpu time      0.1901: real time      0.1902
    --------------------------------------------
      LOOP:  cpu time      0.6723: real time      0.6728

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8920613E-05  (-0.5780526E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940164 magnetization 

 Broyden mixing:
  rms(total) = 0.35960E-04    rms(broyden)= 0.35953E-04
  rms(prec ) = 0.57405E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9899
  5.5716  2.8904  2.4556  1.7284  1.3021  1.0679  1.0679  0.9128  0.9128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.70152963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07544285
  PAW double counting   =       548.87615851     -550.97912564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61688586
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22939162 eV

  energy without entropy =      -14.22939162  energy(sigma->0) =      -14.22939162


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




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


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      0.0997: real time      0.0997
     EDDAV:  cpu time      0.0894: real time      0.0894
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1813: real time      0.1813
    MIXING:  cpu time      0.1909: real time      0.1911
    --------------------------------------------
      LOOP:  cpu time      0.6726: real time      0.6728

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2413179E-05  (-0.4726338E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940181 magnetization 

 Broyden mixing:
  rms(total) = 0.24829E-04    rms(broyden)= 0.24828E-04
  rms(prec ) = 0.37116E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2455
  7.2981  3.4841  2.5895  2.1936  1.8997  1.0752  1.0752  0.9421  0.9421  0.9556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.70136418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07543139
  PAW double counting   =       548.87733367     -550.98030814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61703492
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22939403 eV

  energy without entropy =      -14.22939403  energy(sigma->0) =      -14.22939403


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0779: real time      0.0779
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1848: real time      0.1849
    MIXING:  cpu time      0.1908: real time      0.1908
    --------------------------------------------
      LOOP:  cpu time      0.6619: real time      0.6620

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1767650E-05  (-0.4067138E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940205 magnetization 

 Broyden mixing:
  rms(total) = 0.10471E-04    rms(broyden)= 0.10468E-04
  rms(prec ) = 0.16979E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3577
  8.0442  4.1722  2.6681  2.3862  1.8160  1.8160  0.9381  0.9381  1.0892  1.0892
  0.9772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.70106381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07541379
  PAW double counting   =       548.87769056     -550.98065648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61732801
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22939580 eV

  energy without entropy =      -14.22939580  energy(sigma->0) =      -14.22939580


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1111
    SETDIJ:  cpu time      0.0991: real time      0.0993
     EDDAV:  cpu time      0.0774: real time      0.0774
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2876: real time      0.2879

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7926541E-06  (-0.1233834E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940205 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484482
  -Hartree energ DENC   =      -473.70124555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07542108
  PAW double counting   =       548.87679133     -550.97974834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61716326
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22939659 eV

  energy without entropy =      -14.22939659  energy(sigma->0) =      -14.22939659


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5178       2 -44.7502       3 -44.6015
 
 
 
 E-fermi :  -6.9336     XC(G=0):  -0.3336     alpha+bet : -0.0753

 val. band max:       -7.1757181189   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9454121703   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2303059486
 Fermi energy:        -6.9336244288

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3178      2.00000
      2     -13.0626      2.00000
      3      -9.2525      2.00000
      4      -7.1757      2.00000
      5      -0.9454      0.00000
      6       0.2620      0.00000
      7       0.5347      0.00000
      8       0.7892      0.00000
      9       0.8301      0.00000
     10       0.9525      0.00000
     11       1.0036      0.00000
     12       1.4687      0.00000
     13       1.5329      0.00000
     14       1.7302      0.00000
     15       1.8005      0.00000
     16       1.8593      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
 13.802 -16.920  -0.002   0.106   0.000   0.002  -0.130  -0.000
-16.920  20.774   0.002  -0.135  -0.000  -0.003   0.166   0.000
 -0.002   0.002 -10.560   0.002   0.000  13.087  -0.003  -0.000
  0.106  -0.135   0.002 -10.475   0.000  -0.003  12.975  -0.000
  0.000  -0.000   0.000   0.000 -10.350  -0.000  -0.000  12.810
  0.002  -0.003  13.087  -0.003  -0.000 -16.146   0.004   0.000
 -0.130   0.166  -0.003  12.975  -0.000   0.004 -15.998   0.000
 -0.000   0.000  -0.000  -0.000  12.810   0.000   0.000 -15.779
 total augmentation occupancy for first ion, spin component:            1
  2.758   0.456   0.009  -0.440   0.000   0.003  -0.175   0.000
  0.456   0.130   0.003  -0.421   0.000   0.001  -0.077   0.000
  0.009   0.003   2.421  -0.012   0.000   0.468  -0.003   0.000
 -0.440  -0.421  -0.012   2.307  -0.000  -0.003   0.334  -0.000
  0.000   0.000   0.000  -0.000   2.127   0.000  -0.000   0.135
  0.003   0.001   0.468  -0.003   0.000   0.090  -0.001   0.000
 -0.175  -0.077  -0.003   0.334  -0.000  -0.001   0.053  -0.000
  0.000   0.000   0.000  -0.000   0.135   0.000  -0.000   0.009


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


    CHARGE:  cpu time      0.2073: real time      0.2073
    FORLOC:  cpu time      0.0202: real time      0.0202
    FORNL :  cpu time      0.0522: real time      0.0523
    STRESS:  cpu time      0.3129: real time      0.3129
    FORCOR:  cpu time      0.0966: real time      0.0966
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.1884: real time      0.1885
    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     0.12978     0.12978     0.12978
  Ewald     -36.43562    84.41981    31.67062    -0.00000    -0.73988    -0.00000
  Hartree   146.74269   167.94036   159.01817    -0.00000     0.01051    -0.00000
  E(xc)     -36.47486   -35.98560   -36.17506    -0.00000    -0.00066     0.00000
  Local    -219.61470  -325.68417  -278.98229     0.00000     0.36448     0.00000
  n-local   -30.97752   -30.34090   -31.19359    -0.00000     0.06387    -0.00000
  augment     8.19131     5.79545     6.75291     0.00000     0.00866     0.00000
  Kinetic   168.38035   134.10598   148.88691     0.00000     0.00283     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05858     0.38071     0.10746     0.00000    -0.29020     0.00000
  in kB      -0.05431     0.35299     0.09963     0.00000    -0.26907     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
 -----------------------------------------------------------------------------------------------
   0.230E-07 0.657E+00 -.641E+02   -.210E-06 -.124E+01 0.114E+03   -.327E-07 0.982E-01 -.495E+02   0.215E-06 -.229E-03 0.177E-03
   -.116E-06 -.721E+02 0.525E+02   0.106E-06 0.796E+02 -.580E+02   -.124E-07 -.699E+01 0.516E+01   0.367E-07 0.640E-05 -.386E-05
   -.103E-06 0.715E+02 0.511E+02   0.104E-06 -.783E+02 -.559E+02   -.115E-07 0.675E+01 0.487E+01   0.338E-07 -.174E-05 0.104E-04
 -----------------------------------------------------------------------------------------------
   -.195E-06 0.142E+00 0.395E+02   -.852E-17 0.000E+00 0.000E+00   -.566E-07 -.142E+00 -.395E+02   0.285E-06 -.225E-03 0.184E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733        -0.000000     -0.486948      0.296638
      6.00000      6.75330      5.70226         0.000000      0.532453     -0.340232
      6.00000      5.23170      5.70226         0.000000     -0.045505      0.043594
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000189      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.22939659 eV

  energy  without entropy=      -14.22939659  energy(sigma->0) =      -14.22939659
 d Force =-0.5117939E-03[-0.160E-01, 0.149E-01]  d Energy =-0.1791303E-03-0.333E-03
 d Force =-0.2346409E+01[-0.239E+01,-0.231E+01]  d Ewald  =-0.2346309E+01-0.993E-04
 


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


    POTLOK:  cpu time      0.2289: real time      0.2289


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


 Finite differences progress:
  Degree of freedom:   5/  9
  Displacement:        2/  2
  Total:              10/ 18
      MLFF:  cpu time      0.0004: real time      0.0009
    WAVPRE:  cpu time      0.3947: real time      0.3949
    FEWALD:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.0147: real time      0.0147
     LOOP+:  cpu time      9.8632: real time      9.8679


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.1076: real time      0.1077
    SETDIJ:  cpu time      0.1001: real time      0.1001
     EDDAV:  cpu time      0.0770: real time      0.0772
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1838: real time      0.1838
    MIXING:  cpu time      0.1695: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      0.6381: real time      0.6385

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1497742E-02  (-0.1426738E-01)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6944176 magnetization 

 Broyden mixing:
  rms(total) = 0.10996E-01    rms(broyden)= 0.10976E-01
  rms(prec ) = 0.11916E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075047
  -Hartree energ DENC   =      -473.51326180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06580122
  PAW double counting   =       548.87636728     -550.97932110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.45293294
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23089354 eV

  energy without entropy =      -14.23089354  energy(sigma->0) =      -14.23089354


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0885: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1818: real time      0.1818
    MIXING:  cpu time      0.1699: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      0.6487: real time      0.6488

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1125000E-03  (-0.9408965E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6941865 magnetization 

 Broyden mixing:
  rms(total) = 0.69852E-02    rms(broyden)= 0.69841E-02
  rms(prec ) = 0.76491E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3010
  2.3010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075047
  -Hartree energ DENC   =      -473.49590489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06489575
  PAW double counting   =       548.62126742     -550.72606728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.46765084
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23100604 eV

  energy without entropy =      -14.23100604  energy(sigma->0) =      -14.23100604


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      0.0999: real time      0.0999
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1880
    MIXING:  cpu time      0.1763: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time      0.6633: real time      0.6634

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2423690E-04  (-0.7987847E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942603 magnetization 

 Broyden mixing:
  rms(total) = 0.94319E-03    rms(broyden)= 0.94254E-03
  rms(prec ) = 0.12757E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7401
  0.9484  2.5318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075047
  -Hartree energ DENC   =      -473.46155243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06309074
  PAW double counting   =       548.18068054     -550.28643467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.49926826
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23103028 eV

  energy without entropy =      -14.23103028  energy(sigma->0) =      -14.23103028


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0891: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1814: real time      0.1814
    MIXING:  cpu time      0.1772: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      0.6579: real time      0.6582

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5892773E-05  (-0.1083137E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942393 magnetization 

 Broyden mixing:
  rms(total) = 0.53367E-03    rms(broyden)= 0.53359E-03
  rms(prec ) = 0.80048E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5263
  2.5531  1.0129  1.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075047
  -Hartree energ DENC   =      -473.47189899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06366543
  PAW double counting   =       548.15739140     -550.26330133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48934648
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23103617 eV

  energy without entropy =      -14.23103617  energy(sigma->0) =      -14.23103617


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      0.0991: real time      0.0991
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1804: real time      0.1804
    MIXING:  cpu time      0.1782: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      0.6576: real time      0.6578

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1065905E-04  (-0.8347572E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942520 magnetization 

 Broyden mixing:
  rms(total) = 0.28935E-03    rms(broyden)= 0.28933E-03
  rms(prec ) = 0.52513E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7106
  2.7079  2.1427  0.9293  1.0627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075047
  -Hartree energ DENC   =      -473.47227435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06365938
  PAW double counting   =       548.15949184     -550.26549228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48888521
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23104683 eV

  energy without entropy =      -14.23104683  energy(sigma->0) =      -14.23104683


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      0.0989: real time      0.0989
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1810: real time      0.1810
    MIXING:  cpu time      0.1790: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      0.6583: real time      0.6584

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2007609E-04  (-0.2032022E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942581 magnetization 

 Broyden mixing:
  rms(total) = 0.12125E-03    rms(broyden)= 0.12122E-03
  rms(prec ) = 0.27463E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8398
  2.7518  2.2216  2.2216  0.9531  1.0510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075047
  -Hartree energ DENC   =      -473.47438578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06373929
  PAW double counting   =       548.16841016     -550.27459021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48669416
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23106691 eV

  energy without entropy =      -14.23106691  energy(sigma->0) =      -14.23106691


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1092
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1749: real time      0.1751
    MIXING:  cpu time      0.1808: real time      0.1809
    --------------------------------------------
      LOOP:  cpu time      0.6529: real time      0.6533

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2564430E-04  (-0.2085016E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942388 magnetization 

 Broyden mixing:
  rms(total) = 0.82277E-04    rms(broyden)= 0.82235E-04
  rms(prec ) = 0.15361E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9198
  3.6274  2.6282  1.6354  1.6354  0.9963  0.9963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075047
  -Hartree energ DENC   =      -473.47602480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06382308
  PAW double counting   =       548.17426616     -550.28050155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48510924
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23109255 eV

  energy without entropy =      -14.23109255  energy(sigma->0) =      -14.23109255


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1076: real time      0.1077
    SETDIJ:  cpu time      0.1003: real time      0.1003
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1717: real time      0.1717
    MIXING:  cpu time      0.1771: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      0.6454: real time      0.6456

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7980143E-05  (-0.4405610E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942570 magnetization 

 Broyden mixing:
  rms(total) = 0.52471E-04    rms(broyden)= 0.52449E-04
  rms(prec ) = 0.10155E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9106
  4.3818  2.6236  1.8368  1.4271  0.9818  1.0615  1.0615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075047
  -Hartree energ DENC   =      -473.47441166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06372008
  PAW double counting   =       548.17197332     -550.27814339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48669268
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23110053 eV

  energy without entropy =      -14.23110053  energy(sigma->0) =      -14.23110053


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1077: real time      0.1078
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0884: real time      0.0884
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1716: real time      0.1716
    MIXING:  cpu time      0.1794: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6464: real time      0.6465

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7042298E-05  (-0.2103650E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942495 magnetization 

 Broyden mixing:
  rms(total) = 0.27548E-04    rms(broyden)= 0.27540E-04
  rms(prec ) = 0.62912E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1286
  5.3509  3.0125  2.5998  1.8349  1.2386  0.9660  1.0129  1.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075047
  -Hartree energ DENC   =      -473.47500335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06375180
  PAW double counting   =       548.17064696     -550.27681817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48613862
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23110757 eV

  energy without entropy =      -14.23110757  energy(sigma->0) =      -14.23110757


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1072: real time      0.1073
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1729: real time      0.1730
    MIXING:  cpu time      0.1814: real time      0.1814
    --------------------------------------------
      LOOP:  cpu time      0.6498: real time      0.6499

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6154071E-05  (-0.2516679E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942514 magnetization 

 Broyden mixing:
  rms(total) = 0.16951E-04    rms(broyden)= 0.16949E-04
  rms(prec ) = 0.30682E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2566
  6.5847  3.4136  2.5872  1.8228  1.8228  0.9808  0.9808  1.0586  1.0586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075047
  -Hartree energ DENC   =      -473.47475521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06373261
  PAW double counting   =       548.16834484     -550.27448961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48640016
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23111373 eV

  energy without entropy =      -14.23111373  energy(sigma->0) =      -14.23111373


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1090
    SETDIJ:  cpu time      0.0997: real time      0.0997
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1962: real time      0.1963
    MIXING:  cpu time      0.2010: real time      0.2011
    --------------------------------------------
      LOOP:  cpu time      0.6950: real time      0.6952

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1758548E-05  (-0.3523610E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942524 magnetization 

 Broyden mixing:
  rms(total) = 0.80405E-05    rms(broyden)= 0.80388E-05
  rms(prec ) = 0.16971E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3548
  7.6842  3.7499  2.6805  2.3615  1.6189  1.4435  0.9566  1.0155  1.0188  1.0188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075047
  -Hartree energ DENC   =      -473.47452481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06371963
  PAW double counting   =       548.16929441     -550.27545124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48660727
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23111549 eV

  energy without entropy =      -14.23111549  energy(sigma->0) =      -14.23111549


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




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


    POTLOK:  cpu time      0.1227: real time      0.1229
    SETDIJ:  cpu time      0.0995: real time      0.0995
     EDDAV:  cpu time      0.0774: real time      0.0774
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2997: real time      0.2999

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8831325E-06  (-0.1573499E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942524 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075047
  -Hartree energ DENC   =      -473.47472561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06373034
  PAW double counting   =       548.17023812     -550.27640548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48640754
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23111637 eV

  energy without entropy =      -14.23111637  energy(sigma->0) =      -14.23111637


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5061       2 -44.7087       3 -44.5954
 
 
 
 E-fermi :  -6.9209     XC(G=0):  -0.3355     alpha+bet : -0.0753

 val. band max:       -7.1665371036   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9452874328   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2212496708
 Fermi energy:        -6.9209011624

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2778      2.00000
      2     -13.1102      2.00000
      3      -9.1886      2.00000
      4      -7.1665      2.00000
      5      -0.9453      0.00000
      6       0.2574      0.00000
      7       0.5314      0.00000
      8       0.7901      0.00000
      9       0.8264      0.00000
     10       0.9697      0.00000
     11       0.9948      0.00000
     12       1.4662      0.00000
     13       1.5245      0.00000
     14       1.7173      0.00000
     15       1.7818      0.00000
     16       1.8590      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
 13.801 -16.919  -0.002   0.105  -0.000   0.003  -0.129   0.000
-16.919  20.772   0.003  -0.133   0.000  -0.004   0.164  -0.000
 -0.002   0.003 -10.559   0.001   0.000  13.086  -0.001  -0.000
  0.105  -0.133   0.001 -10.470   0.000  -0.001  12.968  -0.000
 -0.000   0.000   0.000   0.000 -10.348  -0.000  -0.000  12.807
  0.003  -0.004  13.086  -0.001  -0.000 -16.145   0.002   0.000
 -0.129   0.164  -0.001  12.968  -0.000   0.002 -15.988   0.000
  0.000  -0.000  -0.000  -0.000  12.807   0.000   0.000 -15.775
 total augmentation occupancy for first ion, spin component:            1
  2.756   0.455   0.011  -0.432   0.000   0.004  -0.172   0.000
  0.455   0.128   0.007  -0.416   0.000   0.002  -0.075   0.000
  0.011   0.007   2.425  -0.008   0.000   0.472  -0.001   0.000
 -0.432  -0.416  -0.008   2.299  -0.000  -0.001   0.329  -0.000
  0.000   0.000   0.000  -0.000   2.127  -0.000  -0.000   0.135
  0.004   0.002   0.472  -0.001  -0.000   0.092  -0.000   0.000
 -0.172  -0.075  -0.001   0.329  -0.000  -0.000   0.052  -0.000
  0.000   0.000   0.000  -0.000   0.135   0.000  -0.000   0.009


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


    CHARGE:  cpu time      0.2384: real time      0.2384
    FORLOC:  cpu time      0.0202: real time      0.0202
    FORNL :  cpu time      0.0524: real time      0.0524
    STRESS:  cpu time      0.3148: real time      0.3152
    FORCOR:  cpu time      0.0969: real time      0.0969
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.1905: real time      0.1906
    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     0.12978     0.12978     0.12978
  Ewald     -36.43625    86.07820    29.66877     0.00000    -0.03116    -0.00000
  Hartree   146.66535   168.24004   158.56916    -0.00000     0.09805    -0.00000
  E(xc)     -36.46258   -35.96372   -36.17223     0.00000     0.00146    -0.00000
  Local    -219.47132  -327.27440  -277.03086    -0.00000    -0.19321     0.00000
  n-local   -30.97068   -30.34974   -31.13870    -0.00000     0.05684     0.00000
  augment     8.19236     5.77917     6.78509    -0.00000    -0.00314     0.00000
  Kinetic   168.29488   133.52956   149.30118     0.00000    -0.14898     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05846     0.16889     0.11217     0.00000    -0.22015    -0.00000
  in kB      -0.05420     0.15659     0.10400     0.00000    -0.20412    -0.00000
  external pressure =        0.07 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
 -----------------------------------------------------------------------------------------------
   0.121E-06 0.113E+01 -.626E+02   -.209E-06 -.207E+01 0.112E+03   0.945E-07 0.562E+00 -.490E+02   -.605E-08 0.192E-04 -.428E-03
   -.948E-07 -.729E+02 0.508E+02   0.105E-06 0.803E+02 -.560E+02   -.921E-08 -.704E+01 0.494E+01   -.440E-09 -.308E-04 -.340E-05
   -.947E-07 0.715E+02 0.511E+02   0.104E-06 -.782E+02 -.560E+02   -.899E-08 0.676E+01 0.486E+01   -.358E-09 0.159E-04 -.126E-05
 -----------------------------------------------------------------------------------------------
   -.683E-07 -.278E+00 0.392E+02   -.853E-17 0.000E+00 -.142E-13   0.763E-07 0.278E+00 -.392E+02   -.685E-08 0.418E-05 -.433E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733         0.000000     -0.377845      0.311821
      6.00000      6.76830      5.71726         0.000000      0.334573     -0.299017
      6.00000      5.23170      5.70226        -0.000000      0.043272     -0.012804
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.000036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23111637 eV

  energy  without entropy=      -14.23111637  energy(sigma->0) =      -14.23111637
 d Force = 0.1708323E-02[ 0.533E-03, 0.288E-02]  d Energy = 0.1719777E-02-0.115E-04
 d Force = 0.3440024E+00[ 0.364E+00, 0.324E+00]  d Ewald  = 0.3440943E+00-0.919E-04
 


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


    POTLOK:  cpu time      0.2323: real time      0.2324


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


 Finite differences progress:
  Degree of freedom:   6/  9
  Displacement:        1/  2
  Total:              11/ 18
      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.3814: real time      0.3815
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0147: real time      0.0147
     LOOP+:  cpu time      9.2279: real time      9.2324


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.1087: real time      0.1091
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1744: real time      0.1744
    MIXING:  cpu time      0.1734: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      0.6447: real time      0.6451

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4952532E-03  (-0.3082840E-01)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6864564 magnetization 

 Broyden mixing:
  rms(total) = 0.25422E-01    rms(broyden)= 0.25396E-01
  rms(prec ) = 0.28680E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405594
  -Hartree energ DENC   =      -472.61176694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02289706
  PAW double counting   =       548.16995516     -550.27611728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.63233801
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23161074 eV

  energy without entropy =      -14.23161074  energy(sigma->0) =      -14.23161074


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1082: real time      0.1083
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0996: real time      0.0996
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1804: real time      0.1812
    MIXING:  cpu time      0.1698: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      0.6578: real time      0.6588

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.5613866E-03  (-0.5405243E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6887950 magnetization 

 Broyden mixing:
  rms(total) = 0.13037E-01    rms(broyden)= 0.13032E-01
  rms(prec ) = 0.14080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4198
  1.4198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405594
  -Hartree energ DENC   =      -472.17053146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99837832
  PAW double counting   =       545.22036616     -547.31465874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.06036290
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23104935 eV

  energy without entropy =      -14.23104935  energy(sigma->0) =      -14.23104935


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1088
    SETDIJ:  cpu time      0.0998: real time      0.0998
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1794: real time      0.1794
    MIXING:  cpu time      0.1703: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      0.6469: real time      0.6470

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7388073E-05  (-0.2230070E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6892777 magnetization 

 Broyden mixing:
  rms(total) = 0.58476E-02    rms(broyden)= 0.58467E-02
  rms(prec ) = 0.63803E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7111
  1.1882  2.2340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405594
  -Hartree energ DENC   =      -472.09427755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99413304
  PAW double counting   =       543.49987638     -545.59039989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.13613321
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23104196 eV

  energy without entropy =      -14.23104196  energy(sigma->0) =      -14.23104196


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1091
    SETDIJ:  cpu time      0.1000: real time      0.1001
     EDDAV:  cpu time      0.0659: real time      0.0659
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1734: real time      0.1734
    MIXING:  cpu time      0.1718: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      0.6201: real time      0.6204

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2202615E-04  (-0.7209861E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6889806 magnetization 

 Broyden mixing:
  rms(total) = 0.10970E-02    rms(broyden)= 0.10968E-02
  rms(prec ) = 0.13985E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5416
  2.4913  1.0668  1.0668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405594
  -Hartree energ DENC   =      -472.13473901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99635766
  PAW double counting   =       542.40283501     -544.49224229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.09903462
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23106399 eV

  energy without entropy =      -14.23106399  energy(sigma->0) =      -14.23106399


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1070: real time      0.1070
    SETDIJ:  cpu time      0.0999: real time      0.0999
     EDDAV:  cpu time      0.0889: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1851: real time      0.1853
    MIXING:  cpu time      0.1780: real time      0.1781
    --------------------------------------------
      LOOP:  cpu time      0.6590: real time      0.6593

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1153437E-04  (-0.1442321E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891585 magnetization 

 Broyden mixing:
  rms(total) = 0.45077E-03    rms(broyden)= 0.45046E-03
  rms(prec ) = 0.69302E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6069
  2.5102  1.9550  1.1079  0.8546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405594
  -Hartree energ DENC   =      -472.11160177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99503825
  PAW double counting   =       542.19042638     -544.27905084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.12164681
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23107552 eV

  energy without entropy =      -14.23107552  energy(sigma->0) =      -14.23107552


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      0.1011: real time      0.1012
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1761: real time      0.1762
    MIXING:  cpu time      0.1799: real time      0.1799
    --------------------------------------------
      LOOP:  cpu time      0.6565: real time      0.6567

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2294702E-04  (-0.2294332E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891393 magnetization 

 Broyden mixing:
  rms(total) = 0.16158E-03    rms(broyden)= 0.16155E-03
  rms(prec ) = 0.34692E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6500
  2.7974  2.3920  1.0564  1.0564  0.9477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405594
  -Hartree energ DENC   =      -472.11557607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99520644
  PAW double counting   =       542.20119156     -544.28992538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11775428
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23109847 eV

  energy without entropy =      -14.23109847  energy(sigma->0) =      -14.23109847


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      0.0991: real time      0.0991
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1716: real time      0.1716
    MIXING:  cpu time      0.1807: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      0.6494: real time      0.6496

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1701987E-04  (-0.1664684E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891045 magnetization 

 Broyden mixing:
  rms(total) = 0.12404E-03    rms(broyden)= 0.12401E-03
  rms(prec ) = 0.23386E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7142
  3.0066  2.4246  1.8850  0.9437  0.9437  1.0814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405594
  -Hartree energ DENC   =      -472.11997908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99541758
  PAW double counting   =       542.20601938     -544.29483467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11349797
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23111549 eV

  energy without entropy =      -14.23111549  energy(sigma->0) =      -14.23111549


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1085: real time      0.1086
    SETDIJ:  cpu time      0.0987: real time      0.0987
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1748: real time      0.1749
    MIXING:  cpu time      0.1823: real time      0.1823
    --------------------------------------------
      LOOP:  cpu time      0.6536: real time      0.6539

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1704877E-04  (-0.1226432E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891148 magnetization 

 Broyden mixing:
  rms(total) = 0.49449E-04    rms(broyden)= 0.49433E-04
  rms(prec ) = 0.12291E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7886
  3.5389  2.5269  2.1678  1.3596  0.9567  0.9567  1.0135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405594
  -Hartree energ DENC   =      -472.11766666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99527406
  PAW double counting   =       542.20378867     -544.29255634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11573154
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23113254 eV

  energy without entropy =      -14.23113254  energy(sigma->0) =      -14.23113254


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1083: real time      0.1084
    SETDIJ:  cpu time      0.0985: real time      0.0986
     EDDAV:  cpu time      0.0889: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1714: real time      0.1715
    MIXING:  cpu time      0.1840: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time      0.6513: real time      0.6515

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9355103E-05  (-0.5422885E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891185 magnetization 

 Broyden mixing:
  rms(total) = 0.34192E-04    rms(broyden)= 0.34187E-04
  rms(prec ) = 0.76932E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0207
  5.1460  2.6796  2.4316  1.8128  1.1761  0.9601  0.9798  0.9798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405594
  -Hartree energ DENC   =      -472.11688447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99522679
  PAW double counting   =       542.20365382     -544.29240336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11649395
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23114190 eV

  energy without entropy =      -14.23114190  energy(sigma->0) =      -14.23114190


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1084: real time      0.1085
    SETDIJ:  cpu time      0.0987: real time      0.0988
     EDDAV:  cpu time      0.0888: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1698: real time      0.1698
    MIXING:  cpu time      0.1812: real time      0.1812
    --------------------------------------------
      LOOP:  cpu time      0.6471: real time      0.6472

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5944451E-05  (-0.3256534E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891161 magnetization 

 Broyden mixing:
  rms(total) = 0.21679E-04    rms(broyden)= 0.21676E-04
  rms(prec ) = 0.42062E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1491
  6.0005  3.0645  2.2763  2.2763  1.7211  0.9700  0.9700  0.9817  1.0819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405594
  -Hartree energ DENC   =      -472.11694349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99522943
  PAW double counting   =       542.20247089     -544.29121635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11644760
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23114784 eV

  energy without entropy =      -14.23114784  energy(sigma->0) =      -14.23114784


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1066: real time      0.1067
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0885: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1699: real time      0.1699
    MIXING:  cpu time      0.1839: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time      0.6484: real time      0.6485

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2919218E-05  (-0.9560461E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891134 magnetization 

 Broyden mixing:
  rms(total) = 0.13748E-04    rms(broyden)= 0.13745E-04
  rms(prec ) = 0.22521E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2860
  7.1761  3.7547  2.6235  2.3144  1.8349  1.2356  0.9738  0.9738  0.9865  0.9865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405594
  -Hartree energ DENC   =      -472.11717451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99524165
  PAW double counting   =       542.20378583     -544.29253786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11622513
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23115076 eV

  energy without entropy =      -14.23115076  energy(sigma->0) =      -14.23115076


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1087: real time      0.1088
    SETDIJ:  cpu time      0.0992: real time      0.0993
     EDDAV:  cpu time      0.0886: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2966: real time      0.2968

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7223882E-06  (-0.1264091E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891134 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405594
  -Hartree energ DENC   =      -472.11696114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99523032
  PAW double counting   =       542.20248080     -544.29123041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11643032
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23115148 eV

  energy without entropy =      -14.23115148  energy(sigma->0) =      -14.23115148


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5093       2 -44.4840       3 -44.5918
 
 
 
 E-fermi :  -6.8995     XC(G=0):  -0.3385     alpha+bet : -0.0753

 val. band max:       -7.1538758037   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9755675809   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1783082228
 Fermi energy:        -6.8994712804

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2013      2.00000
      2     -12.9584      2.00000
      3      -9.2446      2.00000
      4      -7.1539      2.00000
      5      -0.9756      0.00000
      6       0.2499      0.00000
      7       0.5164      0.00000
      8       0.7846      0.00000
      9       0.8238      0.00000
     10       0.9508      0.00000
     11       0.9950      0.00000
     12       1.4537      0.00000
     13       1.5249      0.00000
     14       1.7223      0.00000
     15       1.7914      0.00000
     16       1.8541      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
 13.801 -16.919   0.002   0.103  -0.000  -0.003  -0.127   0.000
-16.919  20.773  -0.003  -0.131   0.000   0.004   0.161  -0.000
  0.002  -0.003 -10.557  -0.001   0.000  13.084   0.001  -0.000
  0.103  -0.131  -0.001 -10.476   0.000   0.001  12.977  -0.000
 -0.000   0.000   0.000   0.000 -10.353  -0.000  -0.000  12.814
 -0.003   0.004  13.084   0.001  -0.000 -16.144  -0.002   0.000
 -0.127   0.161   0.001  12.977  -0.000  -0.002 -16.001   0.000
  0.000  -0.000  -0.000  -0.000  12.814   0.000   0.000 -15.786
 total augmentation occupancy for first ion, spin component:            1
  2.732   0.442  -0.011  -0.426   0.000  -0.004  -0.169   0.000
  0.442   0.126  -0.006  -0.415   0.000  -0.002  -0.075   0.000
 -0.011  -0.006   2.392   0.008  -0.000   0.459   0.001  -0.000
 -0.426  -0.415   0.008   2.287  -0.000   0.001   0.330  -0.000
  0.000   0.000  -0.000  -0.000   2.122  -0.000  -0.000   0.133
 -0.004  -0.002   0.459   0.001  -0.000   0.088   0.000  -0.000
 -0.169  -0.075   0.001   0.330  -0.000   0.000   0.052  -0.000
  0.000   0.000  -0.000  -0.000   0.133  -0.000  -0.000   0.008


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


    CHARGE:  cpu time      0.2090: real time      0.2090
    FORLOC:  cpu time      0.0202: real time      0.0202
    FORNL :  cpu time      0.0522: real time      0.0522
    STRESS:  cpu time      0.3025: real time      0.3028
    FORCOR:  cpu time      0.0995: real time      0.0995
    FORHAR:  cpu time      0.0273: real time      0.0273
    MIXING:  cpu time      0.1870: real time      0.1870
    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     0.12978     0.12978     0.12978
  Ewald     -36.43812    82.92517    31.14698    -0.00000     0.06577    -0.00000
  Hartree   146.17073   167.41976   158.52634    -0.00000    -0.09235    -0.00000
  E(xc)     -36.39107   -35.90220   -36.09003    -0.00000    -0.00124    -0.00000
  Local    -218.87981  -324.26405  -278.09447     0.00000     0.15799     0.00000
  n-local   -30.84401   -30.07333   -30.94154     0.00000    -0.05830     0.00000
  augment     8.16194     5.78535     6.71947     0.00000     0.00331     0.00000
  Kinetic   168.03308   133.72023   148.34913     0.00000     0.13948     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05750    -0.25928    -0.25435     0.00000     0.21467    -0.00000
  in kB      -0.05331    -0.24040    -0.23583     0.00000     0.19904    -0.00000
  external pressure =       -0.18 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
 -----------------------------------------------------------------------------------------------
   0.114E-06 -.112E+01 -.628E+02   -.203E-06 0.203E+01 0.112E+03   0.895E-07 -.560E+00 -.491E+02   0.148E-10 0.201E-04 0.195E-04
   -.911E-07 -.700E+02 0.513E+02   0.991E-07 0.762E+02 -.558E+02   -.851E-08 -.647E+01 0.479E+01   0.892E-12 -.145E-04 0.186E-04
   -.950E-07 0.714E+02 0.510E+02   0.104E-06 -.782E+02 -.558E+02   -.907E-08 0.674E+01 0.488E+01   0.791E-12 -.306E-06 0.379E-05
 -----------------------------------------------------------------------------------------------
   -.718E-07 0.284E+00 0.395E+02   -.853E-17 -.142E-13 -.711E-14   0.719E-07 -.284E+00 -.395E+02   0.165E-10 0.532E-05 0.418E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733         0.000000      0.352478     -0.304768
      6.00000      6.76830      5.68726        -0.000000     -0.309363      0.291959
      6.00000      5.23170      5.70226        -0.000000     -0.043116      0.012810
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000023      0.000152


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23115148 eV

  energy  without entropy=      -14.23115148  energy(sigma->0) =      -14.23115148
 d Force = 0.1058788E-03[-0.876E-02, 0.897E-02]  d Energy = 0.3511268E-04 0.708E-04
 d Force = 0.1676244E+01[ 0.167E+01, 0.168E+01]  d Ewald  = 0.1676695E+01-0.451E-03
 


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


    POTLOK:  cpu time      0.2309: real time      0.2309


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


 Finite differences progress:
  Degree of freedom:   6/  9
  Displacement:        2/  2
  Total:              12/ 18
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.3870: real time      0.3871
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0145: real time      0.0145
     LOOP+:  cpu time      9.0948: real time      9.1001


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.1070: real time      0.1071
    SETDIJ:  cpu time      0.0991: real time      0.0992
     EDDAV:  cpu time      0.0770: real time      0.0771
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1792: real time      0.1793
    MIXING:  cpu time      0.1672: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      0.6297: real time      0.6299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2123950E-02  (-0.1457911E-01)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6928420 magnetization 

 Broyden mixing:
  rms(total) = 0.15008E-01    rms(broyden)= 0.14990E-01
  rms(prec ) = 0.16639E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.54488289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.01564456
  PAW double counting   =       542.20272857     -544.29148080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.53748039
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23327471 eV

  energy without entropy =      -14.23327471  energy(sigma->0) =      -14.23327471


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1063: real time      0.1063
    SETDIJ:  cpu time      0.0994: real time      0.0994
     EDDAV:  cpu time      0.0886: real time      0.0888
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1714: real time      0.1714
    MIXING:  cpu time      0.1680: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      0.6337: real time      0.6340

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.9423970E-05  (-0.2397072E-03)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6918833 magnetization 

 Broyden mixing:
  rms(total) = 0.82264E-02    rms(broyden)= 0.82235E-02
  rms(prec ) = 0.89343E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5316
  1.5316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.76002078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02758144
  PAW double counting   =       543.61085425     -545.70510487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.32877156
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23326529 eV

  energy without entropy =      -14.23326529  energy(sigma->0) =      -14.23326529


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1061: real time      0.1062
    SETDIJ:  cpu time      0.0987: real time      0.0987
     EDDAV:  cpu time      0.0998: real time      0.0998
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1935: real time      0.1935
    MIXING:  cpu time      0.1761: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      0.6743: real time      0.6744

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.9168780E-05  (-0.1265510E-04)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6914701 magnetization 

 Broyden mixing:
  rms(total) = 0.35110E-02    rms(broyden)= 0.35104E-02
  rms(prec ) = 0.39095E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6919
  1.2197  2.1641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.81321109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03042303
  PAW double counting   =       544.57370693     -546.67039548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.27599409
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23327445 eV

  energy without entropy =      -14.23327445  energy(sigma->0) =      -14.23327445


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1826: real time      0.1827
    MIXING:  cpu time      0.1760: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time      0.6559: real time      0.6561

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5640471E-05  (-0.5201818E-05)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6917785 magnetization 

 Broyden mixing:
  rms(total) = 0.10403E-02    rms(broyden)= 0.10401E-02
  rms(prec ) = 0.13126E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4831
  2.4997  0.9749  0.9749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.77136286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02809216
  PAW double counting   =       544.98303016     -547.07974424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.31549156
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23328009 eV

  energy without entropy =      -14.23328009  energy(sigma->0) =      -14.23328009


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1092
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0662: real time      0.0662
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1769: real time      0.1771
    MIXING:  cpu time      0.1771: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      0.6283: real time      0.6286

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3791131E-05  (-0.8756000E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916349 magnetization 

 Broyden mixing:
  rms(total) = 0.30412E-03    rms(broyden)= 0.30391E-03
  rms(prec ) = 0.53759E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6006
  2.4677  1.9683  1.0683  0.8980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.79049950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02916154
  PAW double counting   =       545.13368300     -547.23099024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29683494
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23328389 eV

  energy without entropy =      -14.23328389  energy(sigma->0) =      -14.23328389


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1771: real time      0.1771
    MIXING:  cpu time      0.1793: real time      0.1793
    --------------------------------------------
      LOOP:  cpu time      0.6552: real time      0.6553

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1984717E-04  (-0.1980087E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916137 magnetization 

 Broyden mixing:
  rms(total) = 0.16955E-03    rms(broyden)= 0.16949E-03
  rms(prec ) = 0.31928E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6251
  2.8051  2.3587  1.0477  0.9570  0.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.79263095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02928885
  PAW double counting   =       545.12880044     -547.22607991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29487841
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23330373 eV

  energy without entropy =      -14.23330373  energy(sigma->0) =      -14.23330373


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1094
    SETDIJ:  cpu time      0.0985: real time      0.0985
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1731: real time      0.1732
    MIXING:  cpu time      0.1816: real time      0.1816
    --------------------------------------------
      LOOP:  cpu time      0.6515: real time      0.6519

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1305009E-04  (-0.9802864E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916411 magnetization 

 Broyden mixing:
  rms(total) = 0.79608E-04    rms(broyden)= 0.79581E-04
  rms(prec ) = 0.18969E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7657
  3.0381  2.4048  2.1790  0.9513  0.9513  1.0695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78852772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02906611
  PAW double counting   =       545.12682761     -547.22404571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29883332
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23331678 eV

  energy without entropy =      -14.23331678  energy(sigma->0) =      -14.23331678


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1097
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0890: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1740: real time      0.1743
    MIXING:  cpu time      0.1787: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time      0.6504: real time      0.6508

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1926107E-04  (-0.1602206E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916480 magnetization 

 Broyden mixing:
  rms(total) = 0.63173E-04    rms(broyden)= 0.63162E-04
  rms(prec ) = 0.11387E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8029
  3.7709  2.5223  1.9666  1.3826  0.9648  0.9648  1.0487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78755658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02900967
  PAW double counting   =       545.12419019     -547.22143735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29973822
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23333604 eV

  energy without entropy =      -14.23333604  energy(sigma->0) =      -14.23333604


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1068: real time      0.1068
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1726: real time      0.1726
    MIXING:  cpu time      0.1778: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      0.6450: real time      0.6451

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7064864E-05  (-0.3680792E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916343 magnetization 

 Broyden mixing:
  rms(total) = 0.35498E-04    rms(broyden)= 0.35471E-04
  rms(prec ) = 0.70312E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0549
  5.3592  2.7355  2.3904  1.7869  0.9751  0.9751  1.0542  1.1627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78934946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02910427
  PAW double counting   =       545.12712843     -547.22440926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29801332
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23334311 eV

  energy without entropy =      -14.23334311  energy(sigma->0) =      -14.23334311


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1072: real time      0.1073
    SETDIJ:  cpu time      0.1001: real time      0.1001
     EDDAV:  cpu time      0.0885: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1705: real time      0.1706
    MIXING:  cpu time      0.1804: real time      0.1805
    --------------------------------------------
      LOOP:  cpu time      0.6469: real time      0.6472

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5860076E-05  (-0.3601686E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916418 magnetization 

 Broyden mixing:
  rms(total) = 0.17655E-04    rms(broyden)= 0.17643E-04
  rms(prec ) = 0.34836E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0827
  5.9090  2.9782  2.3895  1.8704  1.5662  1.0003  1.0003  1.0152  1.0152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78829035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02903955
  PAW double counting   =       545.12578997     -547.22304559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29903879
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23334897 eV

  energy without entropy =      -14.23334897  energy(sigma->0) =      -14.23334897


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1067: real time      0.1067
    SETDIJ:  cpu time      0.0990: real time      0.0991
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1718: real time      0.1721
    MIXING:  cpu time      0.1827: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time      0.6490: real time      0.6494

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1928374E-05  (-0.5432103E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916387 magnetization 

 Broyden mixing:
  rms(total) = 0.86261E-05    rms(broyden)= 0.86210E-05
  rms(prec ) = 0.19096E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2710
  7.2716  3.6332  2.6418  2.2181  1.8238  1.1759  0.9905  0.9905  1.0206  0.9437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78869648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02906137
  PAW double counting   =       545.12622066     -547.22348341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29864928
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335090 eV

  energy without entropy =      -14.23335090  energy(sigma->0) =      -14.23335090


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1074: real time      0.1075
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2952: real time      0.2952

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7685401E-06  (-0.2097556E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916387 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049291
  -Hartree energ DENC   =      -472.78861466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02905663
  PAW double counting   =       545.12663174     -547.22389329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29872834
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335167 eV

  energy without entropy =      -14.23335167  energy(sigma->0) =      -14.23335167


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5074       2 -44.5935       3 -44.5921
 
 
 
 E-fermi :  -6.9082     XC(G=0):  -0.3363     alpha+bet : -0.0753

 val. band max:       -7.1600981499   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9598731593   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2002249905
 Fermi energy:        -6.9081958804

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2388      2.00000
      2     -13.0335      2.00000
      3      -9.2169      2.00000
      4      -7.1601      2.00000
      5      -0.9599      0.00000
      6       0.2537      0.00000
      7       0.5249      0.00000
      8       0.7887      0.00000
      9       0.8268      0.00000
     10       0.9631      0.00000
     11       0.9974      0.00000
     12       1.4607      0.00000
     13       1.5204      0.00000
     14       1.7191      0.00000
     15       1.7831      0.00000
     16       1.8591      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
 13.801 -16.919  -0.000   0.104  -0.001   0.000  -0.128   0.002
-16.919  20.773   0.000  -0.132   0.002  -0.000   0.163  -0.002
 -0.000   0.000 -10.558   0.000   0.002  13.085  -0.000  -0.003
  0.104  -0.132   0.000 -10.473   0.002  -0.000  12.972  -0.002
 -0.001   0.002   0.002   0.002 -10.350  -0.003  -0.002  12.811
  0.000  -0.000  13.085  -0.000  -0.003 -16.144   0.000   0.004
 -0.128   0.163  -0.000  12.972  -0.002   0.000 -15.994   0.003
  0.002  -0.002  -0.003  -0.002  12.811   0.004   0.003 -15.781
 total augmentation occupancy for first ion, spin component:            1
  2.744   0.448   0.000  -0.429   0.005   0.000  -0.171   0.002
  0.448   0.127   0.000  -0.416   0.005   0.000  -0.075   0.001
  0.000   0.000   2.408  -0.000  -0.003   0.465  -0.000  -0.003
 -0.429  -0.416  -0.000   2.293  -0.002  -0.000   0.329  -0.002
  0.005   0.005  -0.003  -0.002   2.125  -0.003  -0.002   0.134
  0.000   0.000   0.465  -0.000  -0.003   0.090  -0.000  -0.001
 -0.171  -0.075  -0.000   0.329  -0.002  -0.000   0.052  -0.001
  0.002   0.001  -0.003  -0.002   0.134  -0.001  -0.001   0.008


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


    CHARGE:  cpu time      0.2323: real time      0.2323
    FORLOC:  cpu time      0.0206: real time      0.0206
    FORNL :  cpu time      0.0524: real time      0.0524
    STRESS:  cpu time      0.3153: real time      0.3154
    FORCOR:  cpu time      0.0974: real time      0.0974
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.1932: real time      0.1932
    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     0.12978     0.12978     0.12978
  Ewald     -36.41505    84.46447    30.41105    -1.17116    -0.01538    -0.83722
  Hartree   146.41919   167.82497   158.54423    -0.20541    -0.00139    -0.15038
  E(xc)     -36.42628   -35.93257   -36.13066    -0.00482    -0.00004    -0.00373
  Local    -219.19147  -325.74458  -277.56110     1.02780     0.01075     0.72802
  n-local   -30.90609   -30.20875   -31.04001    -0.00682     0.00064     0.00168
  augment     8.17632     5.78281     6.75214     0.02336     0.00025     0.01795
  Kinetic   168.15563   133.62629   148.82374     0.33703     0.00244     0.24366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05797    -0.05758    -0.07084    -0.00001    -0.00273    -0.00002
  in kB      -0.05375    -0.05339    -0.06568    -0.00001    -0.00253    -0.00002
  external pressure =       -0.06 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
 -----------------------------------------------------------------------------------------------
   0.790E+00 0.142E-01 -.627E+02   -.141E+01 -.258E-01 0.112E+03   0.619E+00 0.706E-02 -.491E+02   0.426E-04 -.501E-05 0.617E-04
   0.545E-01 -.715E+02 0.510E+02   -.590E-01 0.782E+02 -.559E+02   0.456E-02 -.675E+01 0.487E+01   0.396E-05 -.670E-05 0.634E-05
   -.134E+01 0.714E+02 0.510E+02   0.147E+01 -.782E+02 -.559E+02   -.127E+00 0.675E+01 0.487E+01   -.228E-05 0.124E-04 0.120E-04
 -----------------------------------------------------------------------------------------------
   -.496E+00 -.355E-02 0.393E+02   0.000E+00 0.000E+00 0.000E+00   0.496E+00 0.355E-02 -.393E+02   0.442E-04 0.735E-06 0.800E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733         0.000058     -0.004612     -0.003480
      6.00000      6.76830      5.70226        -0.000060      0.000533     -0.000048
      6.01500      5.23170      5.70226         0.000002      0.004078      0.003528
 -----------------------------------------------------------------------------------
    total drift:                                0.000130      0.000003      0.000026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23335167 eV

  energy  without entropy=      -14.23335167  energy(sigma->0) =      -14.23335167
 d Force = 0.2189349E-02[-0.685E-06, 0.438E-02]  d Energy = 0.2200185E-02-0.108E-04
 d Force =-0.8263846E+00[-0.816E+00,-0.836E+00]  d Ewald  =-0.8264370E+00 0.523E-04
 


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


    POTLOK:  cpu time      0.2336: real time      0.2337


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


 Finite differences progress:
  Degree of freedom:   7/  9
  Displacement:        1/  2
  Total:              13/ 18
      MLFF:  cpu time      0.0004: real time      0.0009
    WAVPRE:  cpu time      0.3938: real time      0.3939
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0148: real time      0.0148
     LOOP+:  cpu time      9.1286: real time      9.1329


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      0.1122: real time      0.1122
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0666: real time      0.0666
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2011: real time      0.2011
    MIXING:  cpu time      0.1753: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      0.6542: real time      0.6543

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5384524E-03  (-0.2755329E-01)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916102 magnetization 

 Broyden mixing:
  rms(total) = 0.16791E-01    rms(broyden)= 0.16761E-01
  rms(prec ) = 0.17991E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.78880202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02931692
  PAW double counting   =       545.12632279     -547.22358407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29826231
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23281245 eV

  energy without entropy =      -14.23281245  energy(sigma->0) =      -14.23281245


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1114
    SETDIJ:  cpu time      0.1000: real time      0.1002
     EDDAV:  cpu time      0.0776: real time      0.0776
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2004: real time      0.2005
    MIXING:  cpu time      0.1771: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      0.6664: real time      0.6667

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3115158E-03  (-0.2753585E-03)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916870 magnetization 

 Broyden mixing:
  rms(total) = 0.97783E-02    rms(broyden)= 0.97752E-02
  rms(prec ) = 0.10673E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9582
  1.9582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.78403662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02893128
  PAW double counting   =       545.13196079     -547.22918494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30299072
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23312396 eV

  energy without entropy =      -14.23312396  energy(sigma->0) =      -14.23312396


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1096: real time      0.1097
    SETDIJ:  cpu time      0.1011: real time      0.1011
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1859: real time      0.1860
    MIXING:  cpu time      0.1781: real time      0.1782
    --------------------------------------------
      LOOP:  cpu time      0.6640: real time      0.6643

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7241311E-04  (-0.7910140E-05)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916027 magnetization 

 Broyden mixing:
  rms(total) = 0.23537E-02    rms(broyden)= 0.23531E-02
  rms(prec ) = 0.28323E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7961
  1.0328  2.5593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.79649308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02957031
  PAW double counting   =       545.14737303     -547.24480432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29103855
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23319637 eV

  energy without entropy =      -14.23319637  energy(sigma->0) =      -14.23319637


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      0.1010: real time      0.1010
     EDDAV:  cpu time      0.0775: real time      0.0775
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1812: real time      0.1812
    MIXING:  cpu time      0.1798: real time      0.1798
    --------------------------------------------
      LOOP:  cpu time      0.6495: real time      0.6496

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1013687E-04  (-0.9922162E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916455 magnetization 

 Broyden mixing:
  rms(total) = 0.55833E-03    rms(broyden)= 0.55809E-03
  rms(prec ) = 0.99522E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7205
  2.5460  0.9406  1.6750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.79020834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02922131
  PAW double counting   =       545.13076165     -547.22803501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29714236
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23320651 eV

  energy without entropy =      -14.23320651  energy(sigma->0) =      -14.23320651


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1133: real time      0.1134
    SETDIJ:  cpu time      0.0999: real time      0.1001
     EDDAV:  cpu time      0.0893: real time      0.0893
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1774: real time      0.1775
    MIXING:  cpu time      0.1790: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      0.6590: real time      0.6593

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3464733E-04  (-0.2436645E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916446 magnetization 

 Broyden mixing:
  rms(total) = 0.23154E-03    rms(broyden)= 0.23151E-03
  rms(prec ) = 0.58970E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9041
  3.0658  2.4934  0.9417  1.1154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.78982974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02918278
  PAW double counting   =       545.12903227     -547.22630145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29752126
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23324116 eV

  energy without entropy =      -14.23324116  energy(sigma->0) =      -14.23324116


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1109
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0897: real time      0.0897
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1887
    MIXING:  cpu time      0.1798: real time      0.1799
    --------------------------------------------
      LOOP:  cpu time      0.6683: real time      0.6686

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4187350E-04  (-0.5185412E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916370 magnetization 

 Broyden mixing:
  rms(total) = 0.16791E-03    rms(broyden)= 0.16790E-03
  rms(prec ) = 0.32905E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0977
  3.8064  1.0048  1.0048  2.5307  2.1416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.79025683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02918243
  PAW double counting   =       545.12796877     -547.22524109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29713256
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23328303 eV

  energy without entropy =      -14.23328303  energy(sigma->0) =      -14.23328303


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      0.0989: real time      0.0989
     EDDAV:  cpu time      0.0904: real time      0.0904
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1829: real time      0.1829
    MIXING:  cpu time      0.1814: real time      0.1814
    --------------------------------------------
      LOOP:  cpu time      0.6631: real time      0.6632

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3965279E-04  (-0.5090734E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916411 magnetization 

 Broyden mixing:
  rms(total) = 0.65485E-04    rms(broyden)= 0.65453E-04
  rms(prec ) = 0.15164E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0485
  4.2323  2.6194  2.2909  0.9964  0.9964  1.1556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.78881811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02908086
  PAW double counting   =       545.12535282     -547.22260303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29853147
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23332268 eV

  energy without entropy =      -14.23332268  energy(sigma->0) =      -14.23332268


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1113: real time      0.1113
    SETDIJ:  cpu time      0.0989: real time      0.0991
     EDDAV:  cpu time      0.0891: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1777: real time      0.1777
    MIXING:  cpu time      0.1836: real time      0.1837
    --------------------------------------------
      LOOP:  cpu time      0.6607: real time      0.6611

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1337132E-04  (-0.8381910E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916410 magnetization 

 Broyden mixing:
  rms(total) = 0.55640E-04    rms(broyden)= 0.55628E-04
  rms(prec ) = 0.10282E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2500
  5.2930  3.0676  2.4652  1.9600  1.0214  1.0214  0.9212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.78866664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02906556
  PAW double counting   =       545.12579868     -547.22305668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29867323
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23333606 eV

  energy without entropy =      -14.23333606  energy(sigma->0) =      -14.23333606


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1099
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0890: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1735: real time      0.1735
    MIXING:  cpu time      0.1866: real time      0.1866
    --------------------------------------------
      LOOP:  cpu time      0.6580: real time      0.6583

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8489590E-05  (-0.4927541E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916396 magnetization 

 Broyden mixing:
  rms(total) = 0.24932E-04    rms(broyden)= 0.24931E-04
  rms(prec ) = 0.55170E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2997
  6.3262  3.1955  2.5438  2.0824  0.9727  0.9900  1.1434  1.1434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.78869840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02906354
  PAW double counting   =       545.12635247     -547.22361697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29864144
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23334455 eV

  energy without entropy =      -14.23334455  energy(sigma->0) =      -14.23334455


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1783: real time      0.1783
    MIXING:  cpu time      0.1885: real time      0.1885
    --------------------------------------------
      LOOP:  cpu time      0.6651: real time      0.6652

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4001409E-05  (-0.9667074E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916401 magnetization 

 Broyden mixing:
  rms(total) = 0.13961E-04    rms(broyden)= 0.13958E-04
  rms(prec ) = 0.33092E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5191
  7.5281  3.8465  2.8103  2.3588  2.0486  0.9651  0.9651  1.0748  1.0748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.78857396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02905515
  PAW double counting   =       545.12637545     -547.22363690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29876453
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23334855 eV

  energy without entropy =      -14.23334855  energy(sigma->0) =      -14.23334855


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1096
    SETDIJ:  cpu time      0.0996: real time      0.0999
     EDDAV:  cpu time      0.0889: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1749: real time      0.1750
    MIXING:  cpu time      0.1892: real time      0.1893
    --------------------------------------------
      LOOP:  cpu time      0.6623: real time      0.6628

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2235441E-05  (-0.8675658E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916394 magnetization 

 Broyden mixing:
  rms(total) = 0.10221E-04    rms(broyden)= 0.10218E-04
  rms(prec ) = 0.18123E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5492
  7.9444  4.3698  2.8032  2.5914  1.8790  1.8790  1.0458  1.0458  0.9398  0.9936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.78863720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02905830
  PAW double counting   =       545.12652087     -547.22378272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29870628
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335078 eV

  energy without entropy =      -14.23335078  energy(sigma->0) =      -14.23335078


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1073: real time      0.1074
    SETDIJ:  cpu time      0.0991: real time      0.0992
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1742: real time      0.1742
    MIXING:  cpu time      0.1854: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time      0.6548: real time      0.6551

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1088655E-05  (-0.2402778E-08)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916398 magnetization 

 Broyden mixing:
  rms(total) = 0.44841E-05    rms(broyden)= 0.44822E-05
  rms(prec ) = 0.86257E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6530
  8.6047  5.0272  3.3102  2.6246  2.5058  1.9586  1.1550  1.0405  1.0405  0.9853
  0.9301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.78853867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02905215
  PAW double counting   =       545.12623453     -547.22349504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29880110
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335187 eV

  energy without entropy =      -14.23335187  energy(sigma->0) =      -14.23335187


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1072: real time      0.1072
    SETDIJ:  cpu time      0.0991: real time      0.0991
     EDDAV:  cpu time      0.0888: real time      0.0888
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2952: real time      0.2952

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4916149E-06  (-0.9979377E-09)
 number of electron       7.9999998 magnetization 
 augmentation part        0.6916398 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.46049292
  -Hartree energ DENC   =      -472.78851539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02905058
  PAW double counting   =       545.12616699     -547.22342739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29882341
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23335236 eV

  energy without entropy =      -14.23335236  energy(sigma->0) =      -14.23335236


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5075       2 -44.5935       3 -44.5922
 
 
 
 E-fermi :  -6.9082     XC(G=0):  -0.3314     alpha+bet : -0.0753

 val. band max:       -7.1601117119   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9599653773   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2001463346
 Fermi energy:        -6.9082388436

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2388      2.00000
      2     -13.0336      2.00000
      3      -9.2169      2.00000
      4      -7.1601      2.00000
      5      -0.9600      0.00000
      6       0.2623      0.00000
      7       0.5244      0.00000
      8       0.7892      0.00000
      9       0.8293      0.00000
     10       0.9655      0.00000
     11       1.0021      0.00000
     12       1.4680      0.00000
     13       1.5296      0.00000
     14       1.7245      0.00000
     15       1.7962      0.00000
     16       1.8591      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
 13.801 -16.919  -0.000   0.104   0.001   0.000  -0.128  -0.002
-16.919  20.773   0.000  -0.132  -0.002  -0.000   0.163   0.002
 -0.000   0.000 -10.558   0.000  -0.002  13.085  -0.000   0.003
  0.104  -0.132   0.000 -10.473  -0.002  -0.000  12.972   0.002
  0.001  -0.002  -0.002  -0.002 -10.350   0.003   0.002  12.811
  0.000  -0.000  13.085  -0.000   0.003 -16.144   0.000  -0.004
 -0.128   0.163  -0.000  12.972   0.002   0.000 -15.994  -0.003
 -0.002   0.002   0.003   0.002  12.811  -0.004  -0.003 -15.781
 total augmentation occupancy for first ion, spin component:            1
  2.744   0.448   0.000  -0.429  -0.005   0.000  -0.171  -0.002
  0.448   0.127   0.000  -0.416  -0.005   0.000  -0.075  -0.001
  0.000   0.000   2.408  -0.000   0.003   0.465  -0.000   0.003
 -0.429  -0.416  -0.000   2.293   0.002  -0.000   0.329   0.002
 -0.005  -0.005   0.003   0.002   2.125   0.003   0.002   0.134
  0.000   0.000   0.465  -0.000   0.003   0.090  -0.000   0.001
 -0.171  -0.075  -0.000   0.329   0.002  -0.000   0.052   0.001
 -0.002  -0.001   0.003   0.002   0.134   0.001   0.001   0.008


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


    CHARGE:  cpu time      0.2331: real time      0.2331
    FORLOC:  cpu time      0.0202: real time      0.0202
    FORNL :  cpu time      0.0525: real time      0.0525
    STRESS:  cpu time      0.3026: real time      0.3029
    FORCOR:  cpu time      0.0969: real time      0.0969
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.2046: real time      0.2047
    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     0.12978     0.12978     0.12978
  Ewald     -36.41505    84.46447    30.41105     1.17116    -0.01538     0.83722
  Hartree   146.41927   167.82504   158.54430     0.20542    -0.00139     0.15039
  E(xc)     -36.42628   -35.93256   -36.13065     0.00482    -0.00004     0.00373
  Local    -219.19149  -325.74461  -277.56112    -1.02782     0.01074    -0.72803
  n-local   -30.90610   -30.20877   -31.04003     0.00682     0.00064    -0.00167
  augment     8.17633     5.78282     6.75215    -0.02337     0.00025    -0.01795
  Kinetic   168.15569   133.62636   148.82381    -0.33706     0.00243    -0.24368
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05785    -0.05748    -0.07072    -0.00002    -0.00274    -0.00000
  in kB      -0.05364    -0.05329    -0.06557    -0.00002    -0.00254    -0.00000
  external pressure =       -0.06 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
 -----------------------------------------------------------------------------------------------
   -.790E+00 0.142E-01 -.627E+02   0.141E+01 -.258E-01 0.112E+03   -.619E+00 0.708E-02 -.491E+02   -.388E-05 -.339E-04 0.276E-06
   -.545E-01 -.715E+02 0.510E+02   0.590E-01 0.782E+02 -.559E+02   -.456E-02 -.675E+01 0.487E+01   -.470E-05 0.490E-05 -.587E-05
   0.134E+01 0.714E+02 0.510E+02   -.147E+01 -.782E+02 -.559E+02   0.127E+00 0.675E+01 0.487E+01   -.338E-05 -.687E-05 -.423E-05
 -----------------------------------------------------------------------------------------------
   0.496E+00 -.353E-02 0.393E+02   0.000E+00 0.142E-13 -.711E-14   -.496E+00 0.357E-02 -.393E+02   -.120E-04 -.359E-04 -.982E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733        -0.000071     -0.004604     -0.003507
      6.00000      6.76830      5.70226         0.000071      0.000519     -0.000032
      5.98500      5.23170      5.70226        -0.000000      0.004085      0.003539
 -----------------------------------------------------------------------------------
    total drift:                               -0.000168      0.000014      0.000030


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23335236 eV

  energy  without entropy=      -14.23335236  energy(sigma->0) =      -14.23335236
 d Force =-0.3243469E-07[ 0.444E-08,-0.693E-07]  d Energy = 0.6965532E-06-0.729E-06
 d Force =-0.3117673E-08[ 0.440E-01,-0.440E-01]  d Ewald  =-0.3119794E-08 0.212E-11
 


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


    POTLOK:  cpu time      0.2747: real time      0.2747


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


 Finite differences progress:
  Degree of freedom:   7/  9
  Displacement:        2/  2
  Total:              14/ 18
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.3908: real time      0.3910
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0148: real time      0.0148
     LOOP+:  cpu time      9.9739: real time      9.9787


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0775: real time      0.0775
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1742: real time      0.1742
    MIXING:  cpu time      0.1730: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6344: real time      0.6345

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3933509E-02  (-0.1520902E-01)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6952357 magnetization 

 Broyden mixing:
  rms(total) = 0.16520E-01    rms(broyden)= 0.16506E-01
  rms(prec ) = 0.18422E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484477
  -Hartree energ DENC   =      -473.41038746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05959156
  PAW double counting   =       545.12636771     -547.22362921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.89790907
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22941836 eV

  energy without entropy =      -14.22941836  energy(sigma->0) =      -14.22941836


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1095
    SETDIJ:  cpu time      0.0993: real time      0.0996
     EDDAV:  cpu time      0.0774: real time      0.0774
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1754: real time      0.1754
    MIXING:  cpu time      0.1743: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      0.6360: real time      0.6364

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9175564E-04  (-0.2579713E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942498 magnetization 

 Broyden mixing:
  rms(total) = 0.91885E-02    rms(broyden)= 0.91859E-02
  rms(prec ) = 0.99986E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5664
  1.5664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484477
  -Hartree energ DENC   =      -473.65441062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07293628
  PAW double counting   =       546.88932366     -548.99085218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66287184
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22932661 eV

  energy without entropy =      -14.22932661  energy(sigma->0) =      -14.22932661


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1093
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1748: real time      0.1748
    MIXING:  cpu time      0.1753: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      0.6473: real time      0.6475

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1467730E-04  (-0.1542071E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6939017 magnetization 

 Broyden mixing:
  rms(total) = 0.36605E-02    rms(broyden)= 0.36598E-02
  rms(prec ) = 0.40433E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7026
  1.2099  2.1952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484477
  -Hartree energ DENC   =      -473.72246273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07657560
  PAW double counting   =       548.16108649     -550.26408068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59697870
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22931193 eV

  energy without entropy =      -14.22931193  energy(sigma->0) =      -14.22931193


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1093
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1747: real time      0.1747
    MIXING:  cpu time      0.1766: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      0.6487: real time      0.6487

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1285618E-04  (-0.4402126E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6941298 magnetization 

 Broyden mixing:
  rms(total) = 0.85425E-03    rms(broyden)= 0.85409E-03
  rms(prec ) = 0.11137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5178
  2.4604  1.0464  1.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484477
  -Hartree energ DENC   =      -473.69311863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07494281
  PAW double counting   =       548.72990955     -550.83266084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.62494578
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22932479 eV

  energy without entropy =      -14.22932479  energy(sigma->0) =      -14.22932479


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1092
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0886: real time      0.0893
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1747: real time      0.1747
    MIXING:  cpu time      0.1736: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      0.6453: real time      0.6461

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8715696E-05  (-0.7078528E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940043 magnetization 

 Broyden mixing:
  rms(total) = 0.37219E-03    rms(broyden)= 0.37201E-03
  rms(prec ) = 0.59061E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6037
  2.4237  2.0097  1.1068  0.8743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484477
  -Hartree energ DENC   =      -473.70837643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07579926
  PAW double counting   =       548.88523973     -550.98838189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61016227
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22933350 eV

  energy without entropy =      -14.22933350  energy(sigma->0) =      -14.22933350


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1074: real time      0.1074
    SETDIJ:  cpu time      0.0999: real time      0.0999
     EDDAV:  cpu time      0.0886: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1737: real time      0.1737
    MIXING:  cpu time      0.1743: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      0.6440: real time      0.6442

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1837805E-04  (-0.2030928E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940071 magnetization 

 Broyden mixing:
  rms(total) = 0.12441E-03    rms(broyden)= 0.12436E-03
  rms(prec ) = 0.30759E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5958
  2.6796  2.1541  1.1398  1.0026  1.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484477
  -Hartree energ DENC   =      -473.70421669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07558758
  PAW double counting   =       548.88116235     -550.98418267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61425055
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22935188 eV

  energy without entropy =      -14.22935188  energy(sigma->0) =      -14.22935188


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1065: real time      0.1066
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1733: real time      0.1733
    MIXING:  cpu time      0.1756: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      0.6437: real time      0.6437

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1301482E-04  (-0.1002467E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940256 magnetization 

 Broyden mixing:
  rms(total) = 0.89890E-04    rms(broyden)= 0.89871E-04
  rms(prec ) = 0.21347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7137
  2.7478  2.3837  2.0791  0.9706  0.9706  1.1302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484477
  -Hartree energ DENC   =      -473.70123543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07542932
  PAW double counting   =       548.88409389     -550.98702763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61717315
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22936489 eV

  energy without entropy =      -14.22936489  energy(sigma->0) =      -14.22936489


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1066: real time      0.1066
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0885: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1734: real time      0.1735
    MIXING:  cpu time      0.1770: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      0.6449: real time      0.6452

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1689051E-04  (-0.1712133E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940221 magnetization 

 Broyden mixing:
  rms(total) = 0.44878E-04    rms(broyden)= 0.44867E-04
  rms(prec ) = 0.10678E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8060
  3.8248  2.4939  1.6753  1.6753  0.9701  0.9701  1.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484477
  -Hartree energ DENC   =      -473.70124725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07543025
  PAW double counting   =       548.87357417     -550.97651057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61717649
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22938178 eV

  energy without entropy =      -14.22938178  energy(sigma->0) =      -14.22938178


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1069: real time      0.1070
    SETDIJ:  cpu time      0.0992: real time      0.0991
     EDDAV:  cpu time      0.0885: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1801: real time      0.1801
    MIXING:  cpu time      0.1827: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time      0.6574: real time      0.6576

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6120298E-05  (-0.3281367E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940179 magnetization 

 Broyden mixing:
  rms(total) = 0.29418E-04    rms(broyden)= 0.29413E-04
  rms(prec ) = 0.70726E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0619
  5.3300  2.7365  2.3784  1.8420  1.2121  0.9840  0.9840  1.0277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484477
  -Hartree energ DENC   =      -473.70139160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07543627
  PAW double counting   =       548.87537813     -550.97833338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61702542
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22938791 eV

  energy without entropy =      -14.22938791  energy(sigma->0) =      -14.22938791


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1106
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0893: real time      0.0893
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1791: real time      0.1791
    MIXING:  cpu time      0.1859: real time      0.1859
    --------------------------------------------
      LOOP:  cpu time      0.6636: real time      0.6638

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5860048E-05  (-0.3850770E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940201 magnetization 

 Broyden mixing:
  rms(total) = 0.17625E-04    rms(broyden)= 0.17622E-04
  rms(prec ) = 0.34472E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0746
  5.9332  2.9158  2.4165  1.6961  1.6961  0.9865  0.9865  1.0201  1.0201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484477
  -Hartree energ DENC   =      -473.70111973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07541628
  PAW double counting   =       548.87658257     -550.97954841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61727258
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22939377 eV

  energy without entropy =      -14.22939377  energy(sigma->0) =      -14.22939377


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1086: real time      0.1086
    SETDIJ:  cpu time      0.0983: real time      0.0983
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1755: real time      0.1756
    MIXING:  cpu time      0.1887: real time      0.1887
    --------------------------------------------
      LOOP:  cpu time      0.6601: real time      0.6603

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1643147E-05  (-0.3570369E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940197 magnetization 

 Broyden mixing:
  rms(total) = 0.71681E-05    rms(broyden)= 0.71676E-05
  rms(prec ) = 0.18982E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2787
  7.3581  3.6274  2.6011  2.1391  1.9260  0.9833  0.9833  1.1499  1.0718  0.9472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484477
  -Hartree energ DENC   =      -473.70116993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07541823
  PAW double counting   =       548.87695721     -550.97992015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61722888
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22939541 eV

  energy without entropy =      -14.22939541  energy(sigma->0) =      -14.22939541


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




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1116
    SETDIJ:  cpu time      0.0983: real time      0.0983
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2990: real time      0.2991

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8034887E-06  (-0.2048990E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940197 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.65484477
  -Hartree energ DENC   =      -473.70122884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07542101
  PAW double counting   =       548.87727933     -550.98023832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61717749
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22939621 eV

  energy without entropy =      -14.22939621  energy(sigma->0) =      -14.22939621


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5178       2 -44.6015       3 -44.7502
 
 
 
 E-fermi :  -6.9337     XC(G=0):  -0.3362     alpha+bet : -0.0753

 val. band max:       -7.1757214877   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9456680186   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2300534691
 Fermi energy:        -6.9337299994

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3178      2.00000
      2     -13.0626      2.00000
      3      -9.2525      2.00000
      4      -7.1757      2.00000
      5      -0.9457      0.00000
      6       0.2577      0.00000
      7       0.5338      0.00000
      8       0.7881      0.00000
      9       0.8280      0.00000
     10       0.9551      0.00000
     11       0.9982      0.00000
     12       1.4658      0.00000
     13       1.5280      0.00000
     14       1.7233      0.00000
     15       1.7945      0.00000
     16       1.8592      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
 13.802 -16.920   0.002   0.106   0.000  -0.002  -0.130  -0.000
-16.920  20.774  -0.002  -0.135  -0.000   0.003   0.166   0.000
  0.002  -0.002 -10.560  -0.002  -0.000  13.087   0.003   0.000
  0.106  -0.135  -0.002 -10.475  -0.000   0.003  12.975   0.000
  0.000  -0.000  -0.000  -0.000 -10.350   0.000   0.000  12.810
 -0.002   0.003  13.087   0.003   0.000 -16.146  -0.004  -0.000
 -0.130   0.166   0.003  12.975   0.000  -0.004 -15.998  -0.000
 -0.000   0.000   0.000   0.000  12.810  -0.000  -0.000 -15.779
 total augmentation occupancy for first ion, spin component:            1
  2.758   0.456  -0.009  -0.440  -0.000  -0.003  -0.175  -0.000
  0.456   0.130  -0.003  -0.421  -0.000  -0.001  -0.077  -0.000
 -0.009  -0.003   2.421   0.012  -0.000   0.468   0.003   0.000
 -0.440  -0.421   0.012   2.307  -0.000   0.003   0.334   0.000
 -0.000  -0.000  -0.000  -0.000   2.127  -0.000   0.000   0.135
 -0.003  -0.001   0.468   0.003  -0.000   0.090   0.001   0.000
 -0.175  -0.077   0.003   0.334   0.000   0.001   0.053   0.000
 -0.000  -0.000   0.000   0.000   0.135   0.000   0.000   0.009


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


    CHARGE:  cpu time      0.2138: real time      0.2138
    FORLOC:  cpu time      0.0202: real time      0.0202
    FORNL :  cpu time      0.0524: real time      0.0524
    STRESS:  cpu time      0.3128: real time      0.3129
    FORCOR:  cpu time      0.0967: real time      0.0967
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.1902: real time      0.1902
    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     0.12978     0.12978     0.12978
  Ewald     -36.43562    84.41981    31.67062    -0.00000     0.73988    -0.00000
  Hartree   146.74269   167.94036   159.01818     0.00001    -0.01051     0.00000
  E(xc)     -36.47486   -35.98560   -36.17506     0.00000     0.00066     0.00000
  Local    -219.61471  -325.68417  -278.98229    -0.00001    -0.36447    -0.00000
  n-local   -30.97752   -30.34090   -31.19359     0.00000    -0.06387     0.00000
  augment     8.19132     5.79546     6.75292    -0.00000    -0.00866    -0.00000
  Kinetic   168.38035   134.10598   148.88692    -0.00002    -0.00282    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05858     0.38072     0.10747    -0.00001     0.29020    -0.00001
  in kB      -0.05431     0.35300     0.09964    -0.00001     0.26907    -0.00001
  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
 -----------------------------------------------------------------------------------------------
   -.146E-04 -.657E+00 -.641E+02   -.210E-06 0.124E+01 0.114E+03   -.219E-04 -.981E-01 -.495E+02   0.289E-04 -.459E-04 0.121E-03
   -.314E-05 -.715E+02 0.511E+02   0.102E-06 0.783E+02 -.559E+02   -.256E-06 -.675E+01 0.487E+01   0.351E-05 0.312E-06 -.219E-06
   -.349E-05 0.721E+02 0.525E+02   0.108E-06 -.796E+02 -.580E+02   -.144E-06 0.699E+01 0.516E+01   -.371E-05 -.151E-04 0.775E-06
 -----------------------------------------------------------------------------------------------
   -.213E-04 -.142E+00 0.395E+02   -.853E-17 -.284E-13 0.000E+00   -.223E-04 0.142E+00 -.395E+02   0.287E-04 -.607E-04 0.122E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733        -0.000003      0.486978      0.296640
      6.00000      6.76830      5.70226         0.000005      0.045493      0.043596
      6.00000      5.24670      5.70226        -0.000002     -0.532471     -0.340235
 -----------------------------------------------------------------------------------
    total drift:                               -0.000015     -0.000157     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.22939621 eV

  energy  without entropy=      -14.22939621  energy(sigma->0) =      -14.22939621
 d Force =-0.3962911E-02[-0.799E-02, 0.613E-04]  d Energy =-0.3956151E-02-0.676E-05
 d Force =-0.1194161E+01[-0.119E+01,-0.119E+01]  d Ewald  =-0.1194352E+01 0.191E-03
 


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


    POTLOK:  cpu time      0.2308: real time      0.2308


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


 Finite differences progress:
  Degree of freedom:   8/  9
  Displacement:        1/  2
  Total:              15/ 18
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.3790: real time      0.3791
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0147: real time      0.0147
     LOOP+:  cpu time      9.0955: real time      9.1003


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      0.1074: real time      0.1075
    SETDIJ:  cpu time      0.0993: real time      0.0993
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1805: real time      0.1805
    MIXING:  cpu time      0.1681: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      0.6441: real time      0.6443

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9049776E-03  (-0.3238167E-01)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6868885 magnetization 

 Broyden mixing:
  rms(total) = 0.28147E-01    rms(broyden)= 0.28136E-01
  rms(prec ) = 0.31918E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -472.46731720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.01537996
  PAW double counting   =       548.87679325     -550.97975281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.44564230
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23030039 eV

  energy without entropy =      -14.23030039  energy(sigma->0) =      -14.23030039


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1076: real time      0.1078
    SETDIJ:  cpu time      0.0997: real time      0.0997
     EDDAV:  cpu time      0.0885: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1791: real time      0.1791
    MIXING:  cpu time      0.1695: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      0.6444: real time      0.6446

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7164530E-03  (-0.7210974E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6890112 magnetization 

 Broyden mixing:
  rms(total) = 0.15014E-01    rms(broyden)= 0.15009E-01
  rms(prec ) = 0.16283E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4498
  1.4498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -471.97379646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98815867
  PAW double counting   =       545.36859560     -547.46314279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.91963767
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22958393 eV

  energy without entropy =      -14.22958393  energy(sigma->0) =      -14.22958393


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1075: real time      0.1076
    SETDIJ:  cpu time      0.0998: real time      0.0998
     EDDAV:  cpu time      0.0771: real time      0.0771
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1726: real time      0.1729
    MIXING:  cpu time      0.1702: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      0.6272: real time      0.6276

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1169110E-03  (-0.4125719E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6895435 magnetization 

 Broyden mixing:
  rms(total) = 0.63813E-02    rms(broyden)= 0.63802E-02
  rms(prec ) = 0.69482E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6749
  1.2175  2.1322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -471.87446561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98286086
  PAW double counting   =       543.13813427     -545.23037279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.01586247
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22946702 eV

  energy without entropy =      -14.22946702  energy(sigma->0) =      -14.22946702


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1066: real time      0.1067
    SETDIJ:  cpu time      0.0997: real time      0.0997
     EDDAV:  cpu time      0.0773: real time      0.0773
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1789: real time      0.1789
    MIXING:  cpu time      0.1756: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.6381: real time      0.6383

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6773449E-05  (-0.1364948E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891676 magnetization 

 Broyden mixing:
  rms(total) = 0.14826E-02    rms(broyden)= 0.14824E-02
  rms(prec ) = 0.18173E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5602
  2.4892  1.0956  1.0956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -471.91931949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98532633
  PAW double counting   =       541.90145943     -543.99383511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.97334366
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22947380 eV

  energy without entropy =      -14.22947380  energy(sigma->0) =      -14.22947380


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      0.0992: real time      0.0993
     EDDAV:  cpu time      0.0891: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1765: real time      0.1765
    MIXING:  cpu time      0.1781: real time      0.1781
    --------------------------------------------
      LOOP:  cpu time      0.6540: real time      0.6543

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1054553E-04  (-0.2995564E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6894310 magnetization 

 Broyden mixing:
  rms(total) = 0.66434E-03    rms(broyden)= 0.66387E-03
  rms(prec ) = 0.90013E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5518
  2.5398  1.7098  1.1926  0.7650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -471.88763569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98355372
  PAW double counting   =       541.54911296     -543.64066558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.00408846
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22948434 eV

  energy without entropy =      -14.22948434  energy(sigma->0) =      -14.22948434


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1105
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1762: real time      0.1764
    MIXING:  cpu time      0.1798: real time      0.1798
    --------------------------------------------
      LOOP:  cpu time      0.6547: real time      0.6549

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1829026E-04  (-0.2420912E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6894170 magnetization 

 Broyden mixing:
  rms(total) = 0.29342E-03    rms(broyden)= 0.29337E-03
  rms(prec ) = 0.49149E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5503
  2.6336  1.9956  1.2047  0.9589  0.9589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -471.89499681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98390455
  PAW double counting   =       541.55058863     -543.64234847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.99688924
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22950263 eV

  energy without entropy =      -14.22950263  energy(sigma->0) =      -14.22950263


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1093
    SETDIJ:  cpu time      0.0985: real time      0.0986
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1758: real time      0.1758
    MIXING:  cpu time      0.1808: real time      0.1809
    --------------------------------------------
      LOOP:  cpu time      0.6536: real time      0.6537

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1835230E-04  (-0.2059565E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893615 magnetization 

 Broyden mixing:
  rms(total) = 0.12779E-03    rms(broyden)= 0.12769E-03
  rms(prec ) = 0.29130E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6751
  2.5134  2.5134  2.0332  0.9413  0.9413  1.1077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -471.90348472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98432825
  PAW double counting   =       541.56356536     -543.65556241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98860617
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22952098 eV

  energy without entropy =      -14.22952098  energy(sigma->0) =      -14.22952098


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1093
    SETDIJ:  cpu time      0.0984: real time      0.0985
     EDDAV:  cpu time      0.0890: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1747: real time      0.1748
    MIXING:  cpu time      0.1824: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time      0.6539: real time      0.6541

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2645522E-04  (-0.1641945E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893619 magnetization 

 Broyden mixing:
  rms(total) = 0.96865E-04    rms(broyden)= 0.96853E-04
  rms(prec ) = 0.16918E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7404
  3.5206  2.4283  1.6383  1.6383  1.0160  0.9707  0.9707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -471.90382640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98430288
  PAW double counting   =       541.58416069     -543.67622675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98819656
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22954744 eV

  energy without entropy =      -14.22954744  energy(sigma->0) =      -14.22954744


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1094: real time      0.1095
    SETDIJ:  cpu time      0.0988: real time      0.0988
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1736: real time      0.1736
    MIXING:  cpu time      0.1801: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time      0.6509: real time      0.6511

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1051607E-04  (-0.3789677E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893746 magnetization 

 Broyden mixing:
  rms(total) = 0.48391E-04    rms(broyden)= 0.48378E-04
  rms(prec ) = 0.10180E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0113
  5.1043  2.7112  2.3007  1.8894  1.0750  1.0750  0.9673  0.9673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -471.90249747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98421902
  PAW double counting   =       541.57271362     -543.66473540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98949645
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22955795 eV

  energy without entropy =      -14.22955795  energy(sigma->0) =      -14.22955795


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1076: real time      0.1076
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0887: real time      0.0888
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1730: real time      0.1730
    MIXING:  cpu time      0.1809: real time      0.1809
    --------------------------------------------
      LOOP:  cpu time      0.6493: real time      0.6495

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1157827E-04  (-0.4846678E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893741 magnetization 

 Broyden mixing:
  rms(total) = 0.29075E-04    rms(broyden)= 0.29073E-04
  rms(prec ) = 0.50146E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9837
  5.5064  2.8464  2.4248  1.7108  1.4129  1.0343  1.0343  0.9417  0.9417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -471.90212457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98419716
  PAW double counting   =       541.57358646     -543.66557189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98989541
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22956953 eV

  energy without entropy =      -14.22956953  energy(sigma->0) =      -14.22956953


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1075: real time      0.1076
    SETDIJ:  cpu time      0.0994: real time      0.0996
     EDDAV:  cpu time      0.0887: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1730: real time      0.1730
    MIXING:  cpu time      0.1836: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time      0.6524: real time      0.6527

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2969844E-05  (-0.4397569E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893745 magnetization 

 Broyden mixing:
  rms(total) = 0.19302E-04    rms(broyden)= 0.19301E-04
  rms(prec ) = 0.33002E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2307
  7.2162  3.4200  2.6114  2.0988  1.9193  1.0909  1.0909  0.9608  0.9608  0.9375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -471.90197345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98418764
  PAW double counting   =       541.57187811     -543.66385735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.99004617
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22957250 eV

  energy without entropy =      -14.22957250  energy(sigma->0) =      -14.22957250


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




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1075: real time      0.1075
    SETDIJ:  cpu time      0.0992: real time      0.0992
     EDDAV:  cpu time      0.0768: real time      0.0768
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1817: real time      0.1817
    MIXING:  cpu time      0.1860: real time      0.1861
    --------------------------------------------
      LOOP:  cpu time      0.6512: real time      0.6514

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2155232E-05  (-0.4565477E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893732 magnetization 

 Broyden mixing:
  rms(total) = 0.77608E-05    rms(broyden)= 0.77597E-05
  rms(prec ) = 0.15144E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3445
  7.9340  4.1716  2.6845  2.4013  1.7602  1.7602  0.9601  0.9601  0.9924  1.0826
  1.0826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -471.90207745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98419298
  PAW double counting   =       541.57115034     -543.66313499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98994426
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22957466 eV

  energy without entropy =      -14.22957466  energy(sigma->0) =      -14.22957466


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




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1066: real time      0.1067
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0769: real time      0.0769
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2825: real time      0.2826

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9241036E-06  (-0.1686216E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893732 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.30853538
  -Hartree energ DENC   =      -471.90201436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.98419063
  PAW double counting   =       541.57258888     -543.66458328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.98999617
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22957558 eV

  energy without entropy =      -14.22957558  energy(sigma->0) =      -14.22957558


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.4979       2 -44.5861       3 -44.4492
 
 
 
 E-fermi :  -6.8852     XC(G=0):  -0.3364     alpha+bet : -0.0753

 val. band max:       -7.1448738625   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9759987696   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1688750929
 Fermi energy:        -6.8851864497

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1638      2.00000
      2     -13.0044      2.00000
      3      -9.1820      2.00000
      4      -7.1449      2.00000
      5      -0.9760      0.00000
      6       0.2515      0.00000
      7       0.5129      0.00000
      8       0.7887      0.00000
      9       0.8246      0.00000
     10       0.9680      0.00000
     11       0.9934      0.00000
     12       1.4551      0.00000
     13       1.5173      0.00000
     14       1.7170      0.00000
     15       1.7800      0.00000
     16       1.8572      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
 13.800 -16.918  -0.002   0.102   0.000   0.002  -0.125  -0.000
-16.918  20.771   0.002  -0.130  -0.000  -0.003   0.160   0.000
 -0.002   0.002 -10.557   0.002   0.000  13.083  -0.003  -0.000
  0.102  -0.130   0.002 -10.471   0.000  -0.003  12.970  -0.000
  0.000  -0.000   0.000   0.000 -10.351  -0.000  -0.000  12.811
  0.002  -0.003  13.083  -0.003  -0.000 -16.142   0.004   0.000
 -0.125   0.160  -0.003  12.970  -0.000   0.004 -15.991   0.000
 -0.000   0.000  -0.000  -0.000  12.811   0.000   0.000 -15.782
 total augmentation occupancy for first ion, spin component:            1
  2.730   0.441   0.009  -0.419   0.000   0.003  -0.167   0.000
  0.441   0.124   0.003  -0.411   0.000   0.001  -0.073   0.000
  0.009   0.003   2.395  -0.012  -0.000   0.462  -0.003  -0.000
 -0.419  -0.411  -0.012   2.280   0.000  -0.003   0.325  -0.000
  0.000   0.000  -0.000   0.000   2.122  -0.000  -0.000   0.133
  0.003   0.001   0.462  -0.003  -0.000   0.089  -0.001  -0.000
 -0.167  -0.073  -0.003   0.325  -0.000  -0.001   0.051  -0.000
  0.000   0.000  -0.000  -0.000   0.133  -0.000  -0.000   0.008


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


    CHARGE:  cpu time      0.2143: real time      0.2143
    FORLOC:  cpu time      0.0204: real time      0.0204
    FORNL :  cpu time      0.0525: real time      0.0525
    STRESS:  cpu time      0.3129: real time      0.3131
    FORCOR:  cpu time      0.0971: real time      0.0971
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.1925: real time      0.1925
    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     0.12978     0.12978     0.12978
  Ewald     -36.43876    84.52133    29.22594    -0.00000    -0.73604    -0.00000
  Hartree   146.09832   167.71923   158.08440    -0.00000     0.00564    -0.00000
  E(xc)     -36.37946   -35.88126   -36.08777     0.00000    -0.00085     0.00000
  Local    -218.74394  -325.81470  -276.19410     0.00000     0.38048     0.00000
  n-local   -30.83798   -30.07896   -30.89363     0.00000     0.06385    -0.00000
  augment     8.16328     5.76965     6.75040     0.00000     0.00746     0.00000
  Kinetic   167.95145   133.15779   148.76105     0.00000     0.00773     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05732    -0.47714    -0.22394     0.00000    -0.27172     0.00000
  in kB      -0.05315    -0.44240    -0.20763     0.00000    -0.25194     0.00000
  external pressure =       -0.23 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
 -----------------------------------------------------------------------------------------------
   0.514E-07 0.667E+00 -.614E+02   -.202E-06 -.124E+01 0.110E+03   -.307E-06 0.113E+00 -.487E+02   0.362E-06 -.692E-04 -.681E-04
   -.126E-06 -.714E+02 0.510E+02   0.102E-06 0.781E+02 -.559E+02   -.209E-07 -.676E+01 0.486E+01   0.710E-07 -.123E-07 0.204E-05
   -.121E-06 0.708E+02 0.496E+02   0.100E-06 -.769E+02 -.539E+02   -.176E-07 0.652E+01 0.459E+01   0.843E-07 0.126E-04 0.691E-05
 -----------------------------------------------------------------------------------------------
   -.196E-06 0.123E+00 0.392E+02   -.853E-17 -.142E-13 0.000E+00   -.345E-06 -.123E+00 -.392E+02   0.517E-06 -.566E-04 -.592E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733        -0.000000     -0.456013     -0.261610
      6.00000      6.76830      5.70226         0.000000     -0.042315     -0.042806
      6.00000      5.21670      5.70226         0.000000      0.498328      0.304416
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000173     -0.000014


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.22957558 eV

  energy  without entropy=      -14.22957558  energy(sigma->0) =      -14.22957558
 d Force = 0.5121430E-03[-0.149E-01, 0.160E-01]  d Energy = 0.1793704E-03 0.333E-03
 d Force = 0.2346409E+01[ 0.231E+01, 0.239E+01]  d Ewald  = 0.2346309E+01 0.993E-04
 


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


    POTLOK:  cpu time      0.2312: real time      0.2312


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


 Finite differences progress:
  Degree of freedom:   8/  9
  Displacement:        2/  2
  Total:              16/ 18
      MLFF:  cpu time      0.0004: real time      0.0009
    WAVPRE:  cpu time      0.3924: real time      0.3925
    FEWALD:  cpu time      0.0017: real time      0.0017
    ORTHCH:  cpu time      0.0147: real time      0.0147
     LOOP+:  cpu time      9.7448: real time      9.7494


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      0.0984: real time      0.0984
     EDDAV:  cpu time      0.0772: real time      0.0773
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1839: real time      0.1839
    MIXING:  cpu time      0.1738: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6427: real time      0.6429

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2229100E-02  (-0.1763761E-01)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6966527 magnetization 

 Broyden mixing:
  rms(total) = 0.23769E-01    rms(broyden)= 0.23758E-01
  rms(prec ) = 0.27097E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075042
  -Hartree energ DENC   =      -472.94616698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03464118
  PAW double counting   =       541.57262067     -543.66461573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00073664
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23180376 eV

  energy without entropy =      -14.23180376  energy(sigma->0) =      -14.23180376


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1085: real time      0.1086
    SETDIJ:  cpu time      0.0989: real time      0.0989
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1769: real time      0.1771
    MIXING:  cpu time      0.1741: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.6474: real time      0.6478

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6467797E-03  (-0.5617595E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6947116 magnetization 

 Broyden mixing:
  rms(total) = 0.12591E-01    rms(broyden)= 0.12586E-01
  rms(prec ) = 0.13593E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4130
  1.4130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075042
  -Hartree energ DENC   =      -473.39971837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05982434
  PAW double counting   =       544.74353907     -546.84531916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.56193660
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23115698 eV

  energy without entropy =      -14.23115698  energy(sigma->0) =      -14.23115698


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0890: real time      0.0890
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1771: real time      0.1771
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6461: real time      0.6462

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8426556E-04  (-0.3879656E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6940332 magnetization 

 Broyden mixing:
  rms(total) = 0.54468E-02    rms(broyden)= 0.54453E-02
  rms(prec ) = 0.58802E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6176
  1.3507  1.8845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075042
  -Hartree energ DENC   =      -473.51035668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06569212
  PAW double counting   =       546.75900925     -548.86429095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.45358020
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23107271 eV

  energy without entropy =      -14.23107271  energy(sigma->0) =      -14.23107271


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1067: real time      0.1068
    SETDIJ:  cpu time      0.1000: real time      0.1000
     EDDAV:  cpu time      0.0887: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1754: real time      0.1755
    MIXING:  cpu time      0.1714: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      0.6423: real time      0.6424

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6834916E-05  (-0.1329542E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6945055 magnetization 

 Broyden mixing:
  rms(total) = 0.18033E-02    rms(broyden)= 0.18030E-02
  rms(prec ) = 0.20822E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4832
  2.4280  1.0108  1.0108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075042
  -Hartree energ DENC   =      -473.44732073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06214586
  PAW double counting   =       547.73027967     -549.83552051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.51311758
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23107955 eV

  energy without entropy =      -14.23107955  energy(sigma->0) =      -14.23107955


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1065: real time      0.1066
    SETDIJ:  cpu time      0.0998: real time      0.0998
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1753: real time      0.1755
    MIXING:  cpu time      0.1730: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.6433: real time      0.6435

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4832054E-05  (-0.3385678E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942248 magnetization 

 Broyden mixing:
  rms(total) = 0.39472E-03    rms(broyden)= 0.39400E-03
  rms(prec ) = 0.50787E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4800
  2.4385  1.3740  1.2999  0.8076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075042
  -Hartree energ DENC   =      -473.48420056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06418749
  PAW double counting   =       548.14249229     -550.24882900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.47718835
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23108438 eV

  energy without entropy =      -14.23108438  energy(sigma->0) =      -14.23108438


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1074: real time      0.1075
    SETDIJ:  cpu time      0.0998: real time      0.0998
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1772: real time      0.1772
    MIXING:  cpu time      0.1741: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.6472: real time      0.6473

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9603009E-05  (-0.1543133E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942185 magnetization 

 Broyden mixing:
  rms(total) = 0.21581E-03    rms(broyden)= 0.21573E-03
  rms(prec ) = 0.30638E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5065
  2.5570  1.9667  1.1912  0.9088  0.9088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075042
  -Hartree energ DENC   =      -473.48161498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06406586
  PAW double counting   =       548.16491614     -550.27118150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.47973326
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23109398 eV

  energy without entropy =      -14.23109398  energy(sigma->0) =      -14.23109398


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1090: real time      0.1091
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1914: real time      0.1915
    MIXING:  cpu time      0.1800: real time      0.1800
    --------------------------------------------
      LOOP:  cpu time      0.6686: real time      0.6688

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6476805E-05  (-0.6792211E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942446 magnetization 

 Broyden mixing:
  rms(total) = 0.69921E-04    rms(broyden)= 0.69898E-04
  rms(prec ) = 0.14787E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5660
  2.3718  2.3718  1.6826  0.9148  0.9148  1.1399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075042
  -Hartree energ DENC   =      -473.47668958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06381521
  PAW double counting   =       548.17452646     -550.28070453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48450177
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23110046 eV

  energy without entropy =      -14.23110046  energy(sigma->0) =      -14.23110046


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1151: real time      0.1151
    SETDIJ:  cpu time      0.0998: real time      0.1000
     EDDAV:  cpu time      0.0899: real time      0.0899
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1850: real time      0.1851
    MIXING:  cpu time      0.1831: real time      0.1831
    --------------------------------------------
      LOOP:  cpu time      0.6730: real time      0.6734

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7310933E-05  (-0.6469691E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942628 magnetization 

 Broyden mixing:
  rms(total) = 0.77218E-04    rms(broyden)= 0.77191E-04
  rms(prec ) = 0.11596E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6121
  3.0467  2.4348  1.5742  1.2955  1.0068  1.0068  0.9197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075042
  -Hartree energ DENC   =      -473.47341699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06365432
  PAW double counting   =       548.16487586     -550.27099554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48767916
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23110777 eV

  energy without entropy =      -14.23110777  energy(sigma->0) =      -14.23110777


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1108
    SETDIJ:  cpu time      0.0987: real time      0.0988
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1813: real time      0.1813
    MIXING:  cpu time      0.1852: real time      0.1852
    --------------------------------------------
      LOOP:  cpu time      0.6652: real time      0.6653

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3711477E-05  (-0.2263901E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942524 magnetization 

 Broyden mixing:
  rms(total) = 0.29655E-04    rms(broyden)= 0.29644E-04
  rms(prec ) = 0.58177E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8534
  4.3576  2.5206  2.2272  1.7134  0.9547  0.9547  1.0495  1.0495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075042
  -Hartree energ DENC   =      -473.47445675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06371865
  PAW double counting   =       548.17043810     -550.27658496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48668027
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23111148 eV

  energy without entropy =      -14.23111148  energy(sigma->0) =      -14.23111148


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1116
    SETDIJ:  cpu time      0.0987: real time      0.0987
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1806: real time      0.1807
    MIXING:  cpu time      0.1864: real time      0.1863
    --------------------------------------------
      LOOP:  cpu time      0.6663: real time      0.6666

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3717380E-05  (-0.3245795E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942508 magnetization 

 Broyden mixing:
  rms(total) = 0.13352E-04    rms(broyden)= 0.13348E-04
  rms(prec ) = 0.26223E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8918
  5.0767  2.7065  2.3993  1.7532  1.1511  1.0556  1.0556  0.9139  0.9139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075042
  -Hartree energ DENC   =      -473.47462660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06372863
  PAW double counting   =       548.16920937     -550.27536501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48651534
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23111520 eV

  energy without entropy =      -14.23111520  energy(sigma->0) =      -14.23111520


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




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      0.0986: real time      0.0986
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2983: real time      0.2984

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8290693E-06  (-0.2656085E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6942508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.31075042
  -Hartree energ DENC   =      -473.47474183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06373381
  PAW double counting   =       548.16955527     -550.27571863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48639840
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23111603 eV

  energy without entropy =      -14.23111603  energy(sigma->0) =      -14.23111603


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5060       2 -44.5955       3 -44.7087
 
 
 
 E-fermi :  -6.9223     XC(G=0):  -0.3386     alpha+bet : -0.0753

 val. band max:       -7.1665328810   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9449508767   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2215820043
 Fermi energy:        -6.9223214608

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2778      2.00000
      2     -13.1102      2.00000
      3      -9.1886      2.00000
      4      -7.1665      2.00000
      5      -0.9450      0.00000
      6       0.2533      0.00000
      7       0.5305      0.00000
      8       0.7899      0.00000
      9       0.8284      0.00000
     10       0.9597      0.00000
     11       0.9945      0.00000
     12       1.4540      0.00000
     13       1.5223      0.00000
     14       1.7248      0.00000
     15       1.7855      0.00000
     16       1.8569      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
 13.801 -16.919   0.002   0.105  -0.000  -0.003  -0.129   0.000
-16.919  20.772  -0.003  -0.133   0.000   0.004   0.164  -0.000
  0.002  -0.003 -10.559  -0.001  -0.000  13.086   0.001   0.000
  0.105  -0.133  -0.001 -10.470   0.000   0.001  12.968  -0.000
 -0.000   0.000  -0.000   0.000 -10.348   0.000  -0.000  12.807
 -0.003   0.004  13.086   0.001   0.000 -16.145  -0.002  -0.000
 -0.129   0.164   0.001  12.968  -0.000  -0.002 -15.988   0.000
  0.000  -0.000   0.000  -0.000  12.807  -0.000   0.000 -15.775
 total augmentation occupancy for first ion, spin component:            1
  2.756   0.455  -0.011  -0.432   0.000  -0.004  -0.172   0.000
  0.455   0.128  -0.007  -0.416   0.000  -0.002  -0.075   0.000
 -0.011  -0.007   2.425   0.008  -0.000   0.472   0.001   0.000
 -0.432  -0.416   0.008   2.299  -0.000   0.001   0.329  -0.000
  0.000   0.000  -0.000  -0.000   2.127   0.000  -0.000   0.135
 -0.004  -0.002   0.472   0.001   0.000   0.092   0.000   0.000
 -0.172  -0.075   0.001   0.329  -0.000   0.000   0.052  -0.000
  0.000   0.000   0.000  -0.000   0.135   0.000  -0.000   0.009


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


    CHARGE:  cpu time      0.2208: real time      0.2210
    FORLOC:  cpu time      0.0207: real time      0.0207
    FORNL :  cpu time      0.0523: real time      0.0523
    STRESS:  cpu time      0.3131: real time      0.3131
    FORCOR:  cpu time      0.0968: real time      0.0968
    FORHAR:  cpu time      0.0273: real time      0.0273
    MIXING:  cpu time      0.1829: real time      0.1829
    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     0.12978     0.12978     0.12978
  Ewald     -36.43625    86.07820    29.66877    -0.00000     0.03115    -0.00000
  Hartree   146.66523   168.23995   158.56904     0.00000    -0.09805    -0.00000
  E(xc)     -36.46258   -35.96372   -36.17223     0.00000    -0.00146    -0.00000
  Local    -219.47129  -327.27436  -277.03079     0.00000     0.19324     0.00000
  n-local   -30.97066   -30.34971   -31.13868     0.00000    -0.05683     0.00000
  augment     8.19234     5.77915     6.78507    -0.00000     0.00314     0.00000
  Kinetic   168.29482   133.52945   149.30108    -0.00000     0.14897     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05862     0.16874     0.11203    -0.00000     0.22018    -0.00000
  in kB      -0.05435     0.15645     0.10388    -0.00000     0.20414    -0.00000
  external pressure =        0.07 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
 -----------------------------------------------------------------------------------------------
   0.112E-06 -.113E+01 -.626E+02   -.209E-06 0.207E+01 0.112E+03   0.876E-07 -.562E+00 -.490E+02   0.772E-08 0.773E-04 0.743E-04
   -.934E-07 -.715E+02 0.511E+02   0.102E-06 0.782E+02 -.560E+02   -.891E-08 -.676E+01 0.486E+01   0.473E-09 -.143E-04 0.447E-04
   -.977E-07 0.729E+02 0.508E+02   0.107E-06 -.803E+02 -.560E+02   -.960E-08 0.704E+01 0.494E+01   0.627E-09 0.506E-04 0.389E-04
 -----------------------------------------------------------------------------------------------
   -.791E-07 0.278E+00 0.392E+02   -.853E-17 0.142E-13 -.711E-14   0.691E-07 -.278E+00 -.392E+02   0.882E-08 0.114E-03 0.158E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733        -0.000000      0.377834      0.311801
      6.00000      6.76830      5.70226         0.000000     -0.043249     -0.012791
      6.00000      5.23170      5.71726         0.000000     -0.334584     -0.299010
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000031     -0.000112


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23111603 eV

  energy  without entropy=      -14.23111603  energy(sigma->0) =      -14.23111603
 d Force = 0.1268621E-02[-0.950E-02, 0.120E-01]  d Energy = 0.1540446E-02-0.272E-03
 d Force =-0.2002647E+01[-0.204E+01,-0.196E+01]  d Ewald  =-0.2002215E+01-0.432E-03
 


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


    POTLOK:  cpu time      0.2290: real time      0.2292


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


 Finite differences progress:
  Degree of freedom:   9/  9
  Displacement:        1/  2
  Total:              17/ 18
      MLFF:  cpu time      0.0004: real time      0.0009
    WAVPRE:  cpu time      0.3874: real time      0.3875
    FEWALD:  cpu time      0.0016: real time      0.0016
    ORTHCH:  cpu time      0.0146: real time      0.0146
     LOOP+:  cpu time      8.5180: real time      8.5222


--------------------------------------- Ionic step       19  -------------------------------------------




--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1072: real time      0.1073
    SETDIJ:  cpu time      0.1000: real time      0.1000
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1799: real time      0.1807
    MIXING:  cpu time      0.1700: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      0.6463: real time      0.6472

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4949337E-03  (-0.3082177E-01)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6864422 magnetization 

 Broyden mixing:
  rms(total) = 0.25398E-01    rms(broyden)= 0.25371E-01
  rms(prec ) = 0.28666E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.61163641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02289120
  PAW double counting   =       548.16981116     -550.27597441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.63246100
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23161013 eV

  energy without entropy =      -14.23161013  energy(sigma->0) =      -14.23161013


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1083: real time      0.1083
    SETDIJ:  cpu time      0.1006: real time      0.1006
     EDDAV:  cpu time      0.0886: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1769: real time      0.1769
    MIXING:  cpu time      0.1700: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      0.6446: real time      0.6447

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5655587E-03  (-0.5401474E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6887692 magnetization 

 Broyden mixing:
  rms(total) = 0.13016E-01    rms(broyden)= 0.13012E-01
  rms(prec ) = 0.14067E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4397
  1.4397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.16850533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99826896
  PAW double counting   =       545.21137872     -547.30564793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.06229832
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23104457 eV

  energy without entropy =      -14.23104457  energy(sigma->0) =      -14.23104457


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1070: real time      0.1071
    SETDIJ:  cpu time      0.1000: real time      0.1000
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1865: real time      0.1865
    MIXING:  cpu time      0.1746: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      0.6568: real time      0.6570

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3163130E-06  (-0.3235414E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6893555 magnetization 

 Broyden mixing:
  rms(total) = 0.58969E-02    rms(broyden)= 0.58959E-02
  rms(prec ) = 0.64543E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7134
  1.2589  2.1679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.08415564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99360402
  PAW double counting   =       543.45669956     -545.54715515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14579701
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23104489 eV

  energy without entropy =      -14.23104489  energy(sigma->0) =      -14.23104489


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      0.0998: real time      0.0999
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1828: real time      0.1829
    MIXING:  cpu time      0.1772: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      0.6583: real time      0.6585

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2264818E-04  (-0.1348070E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6888641 magnetization 

 Broyden mixing:
  rms(total) = 0.16859E-02    rms(broyden)= 0.16855E-02
  rms(prec ) = 0.20518E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5079
  2.4888  1.0174  1.0174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.14957618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99717576
  PAW double counting   =       542.46029007     -544.55006876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.08464775
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23106754 eV

  energy without entropy =      -14.23106754  energy(sigma->0) =      -14.23106754


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      0.0990: real time      0.0990
     EDDAV:  cpu time      0.0893: real time      0.0893
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1771: real time      0.1772
    MIXING:  cpu time      0.1781: real time      0.1781
    --------------------------------------------
      LOOP:  cpu time      0.6524: real time      0.6525

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6450751E-05  (-0.3537095E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891593 magnetization 

 Broyden mixing:
  rms(total) = 0.44962E-03    rms(broyden)= 0.44892E-03
  rms(prec ) = 0.70438E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5154
  2.4665  1.6119  1.1372  0.8462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.11106664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99501278
  PAW double counting   =       542.19709523     -544.28575518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.12211950
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23107399 eV

  energy without entropy =      -14.23107399  energy(sigma->0) =      -14.23107399


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      0.0990: real time      0.0991
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1768: real time      0.1768
    MIXING:  cpu time      0.1793: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6532: real time      0.6535

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2196159E-04  (-0.2322311E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891495 magnetization 

 Broyden mixing:
  rms(total) = 0.21965E-03    rms(broyden)= 0.21961E-03
  rms(prec ) = 0.40931E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6035
  2.7274  2.3558  0.9465  0.9465  1.0415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.11355152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99510940
  PAW double counting   =       542.20829516     -544.29704509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11966322
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23109595 eV

  energy without entropy =      -14.23109595  energy(sigma->0) =      -14.23109595


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      0.0989: real time      0.0989
     EDDAV:  cpu time      0.0892: real time      0.0892
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1710: real time      0.1710
    MIXING:  cpu time      0.1807: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      0.6508: real time      0.6510

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1691534E-04  (-0.1757963E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891129 magnetization 

 Broyden mixing:
  rms(total) = 0.10319E-03    rms(broyden)= 0.10315E-03
  rms(prec ) = 0.23240E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6894
  2.9601  2.3473  1.8854  0.9316  0.9316  1.0801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.11885650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99536615
  PAW double counting   =       542.20480810     -544.29361764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11457229
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23111287 eV

  energy without entropy =      -14.23111287  energy(sigma->0) =      -14.23111287


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      0.0987: real time      0.0987
     EDDAV:  cpu time      0.0891: real time      0.0891
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1715: real time      0.1715
    MIXING:  cpu time      0.1790: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time      0.6493: real time      0.6495

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1788044E-04  (-0.1301337E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891046 magnetization 

 Broyden mixing:
  rms(total) = 0.82619E-04    rms(broyden)= 0.82608E-04
  rms(prec ) = 0.15192E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7350
  3.4193  2.5257  1.9567  0.9693  0.9693  0.9919  1.3128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.11922542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99536370
  PAW double counting   =       542.20405400     -544.29284071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11424164
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23113075 eV

  energy without entropy =      -14.23113075  energy(sigma->0) =      -14.23113075


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1096
    SETDIJ:  cpu time      0.1002: real time      0.1002
     EDDAV:  cpu time      0.0882: real time      0.0889
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1710: real time      0.1710
    MIXING:  cpu time      0.1795: real time      0.1795
    --------------------------------------------
      LOOP:  cpu time      0.6484: real time      0.6494

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9524970E-05  (-0.5865592E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891191 magnetization 

 Broyden mixing:
  rms(total) = 0.36405E-04    rms(broyden)= 0.36374E-04
  rms(prec ) = 0.84723E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9904
  5.0487  2.6211  2.4586  1.7021  0.9746  0.9746  0.9700  1.1737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.11689962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99522724
  PAW double counting   =       542.20317643     -544.29191997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11648367
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23114027 eV

  energy without entropy =      -14.23114027  energy(sigma->0) =      -14.23114027


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




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      0.0995: real time      0.0995
     EDDAV:  cpu time      0.0886: real time      0.0886
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1685: real time      0.1685
    MIXING:  cpu time      0.1815: real time      0.1816
    --------------------------------------------
      LOOP:  cpu time      0.6470: real time      0.6472

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7180321E-05  (-0.4567929E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891168 magnetization 

 Broyden mixing:
  rms(total) = 0.22633E-04    rms(broyden)= 0.22631E-04
  rms(prec ) = 0.44605E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0120
  5.5552  2.8961  2.3505  1.9175  1.3882  0.9725  0.9725  1.0278  1.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.11683636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99522317
  PAW double counting   =       542.20180650     -544.29055205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11654803
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23114745 eV

  energy without entropy =      -14.23114745  energy(sigma->0) =      -14.23114745


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




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1089: real time      0.1090
    SETDIJ:  cpu time      0.0999: real time      0.0999
     EDDAV:  cpu time      0.0885: real time      0.0885
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1690: real time      0.1690
    MIXING:  cpu time      0.1828: real time      0.1829
    --------------------------------------------
      LOOP:  cpu time      0.6491: real time      0.6492

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2626803E-05  (-0.6486845E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891142 magnetization 

 Broyden mixing:
  rms(total) = 0.10750E-04    rms(broyden)= 0.10746E-04
  rms(prec ) = 0.24286E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2679
  7.1467  3.7104  2.6247  2.3124  1.7957  1.1575  0.9748  0.9748  0.9910  0.9910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.11711722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99523881
  PAW double counting   =       542.20423991     -544.29299417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11627672
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23115008 eV

  energy without entropy =      -14.23115008  energy(sigma->0) =      -14.23115008


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




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1073: real time      0.1074
    SETDIJ:  cpu time      0.0995: real time      0.0995
     EDDAV:  cpu time      0.0885: real time      0.0887
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1953: real time      0.1953
    MIXING:  cpu time      0.1911: real time      0.1912
    --------------------------------------------
      LOOP:  cpu time      0.6819: real time      0.6823

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1309346E-05  (-0.3614870E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891147 magnetization 

 Broyden mixing:
  rms(total) = 0.62827E-05    rms(broyden)= 0.62816E-05
  rms(prec ) = 0.12829E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3681
  7.8632  4.1345  2.7619  2.3645  1.9460  1.9460  0.9735  0.9735  1.0512  1.0512
  0.9841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.11696961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99523098
  PAW double counting   =       542.20278296     -544.29153339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11642165
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23115139 eV

  energy without entropy =      -14.23115139  energy(sigma->0) =      -14.23115139


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




--------------------------------------- Iteration     19(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      0.0997: real time      0.0997
     EDDAV:  cpu time      0.0774: real time      0.0774
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2877: real time      0.2877

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7657575E-06  (-0.1595632E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891147 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.63405599
  -Hartree energ DENC   =      -472.11689712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99522726
  PAW double counting   =       542.20271199     -544.29146333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.11649028
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23115215 eV

  energy without entropy =      -14.23115215  energy(sigma->0) =      -14.23115215


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5093       2 -44.5918       3 -44.4840
 
 
 
 E-fermi :  -6.8970     XC(G=0):  -0.3338     alpha+bet : -0.0753

 val. band max:       -7.1538844952   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9751679715   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1787165237
 Fermi energy:        -6.8970026240

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2013      2.00000
      2     -12.9584      2.00000
      3      -9.2447      2.00000
      4      -7.1539      2.00000
      5      -0.9752      0.00000
      6       0.2559      0.00000
      7       0.5181      0.00000
      8       0.7882      0.00000
      9       0.8276      0.00000
     10       0.9545      0.00000
     11       1.0009      0.00000
     12       1.4596      0.00000
     13       1.5300      0.00000
     14       1.7272      0.00000
     15       1.7953      0.00000
     16       1.8577      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
 13.801 -16.919  -0.002   0.103  -0.000   0.003  -0.127   0.000
-16.919  20.773   0.003  -0.131   0.000  -0.004   0.161  -0.000
 -0.002   0.003 -10.557   0.001  -0.000  13.084  -0.001   0.000
  0.103  -0.131   0.001 -10.476   0.000  -0.001  12.977  -0.000
 -0.000   0.000  -0.000   0.000 -10.353   0.000  -0.000  12.814
  0.003  -0.004  13.084  -0.001   0.000 -16.144   0.002  -0.000
 -0.127   0.161  -0.001  12.977  -0.000   0.002 -16.001   0.000
  0.000  -0.000   0.000  -0.000  12.814  -0.000   0.000 -15.786
 total augmentation occupancy for first ion, spin component:            1
  2.732   0.442   0.011  -0.426   0.000   0.004  -0.169   0.000
  0.442   0.126   0.006  -0.415   0.000   0.002  -0.075   0.000
  0.011   0.006   2.392  -0.008   0.000   0.459  -0.001   0.000
 -0.426  -0.415  -0.008   2.287  -0.000  -0.001   0.330  -0.000
  0.000   0.000   0.000  -0.000   2.122   0.000  -0.000   0.133
  0.004   0.002   0.459  -0.001   0.000   0.088  -0.000   0.000
 -0.169  -0.075  -0.001   0.330  -0.000  -0.000   0.052  -0.000
  0.000   0.000   0.000  -0.000   0.133   0.000  -0.000   0.008


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


    CHARGE:  cpu time      0.2074: real time      0.2074
    FORLOC:  cpu time      0.0202: real time      0.0202
    FORNL :  cpu time      0.0524: real time      0.0524
    STRESS:  cpu time      0.3132: real time      0.3132
    FORCOR:  cpu time      0.0967: real time      0.0967
    FORHAR:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.1931: real time      0.1931
    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     0.12978     0.12978     0.12978
  Ewald     -36.43812    82.92517    31.14698     0.00000    -0.06577    -0.00000
  Hartree   146.17079   167.41980   158.52640    -0.00000     0.09235    -0.00000
  E(xc)     -36.39107   -35.90219   -36.09003     0.00000     0.00124    -0.00000
  Local    -218.87983  -324.26406  -278.09450    -0.00000    -0.15799     0.00000
  n-local   -30.84402   -30.07334   -30.94155    -0.00000     0.05830     0.00000
  augment     8.16195     5.78536     6.71947     0.00000    -0.00331     0.00000
  Kinetic   168.03312   133.72030   148.34916     0.00000    -0.13949     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05741    -0.25918    -0.25429     0.00000    -0.21469     0.00000
  in kB      -0.05323    -0.24031    -0.23577     0.00000    -0.19905     0.00000
  external pressure =       -0.18 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
 -----------------------------------------------------------------------------------------------
   0.114E-06 0.112E+01 -.628E+02   -.203E-06 -.203E+01 0.112E+03   0.897E-07 0.560E+00 -.491E+02   -.292E-10 -.105E-04 -.455E-04
   -.931E-07 -.714E+02 0.510E+02   0.102E-06 0.782E+02 -.558E+02   -.890E-08 -.674E+01 0.488E+01   -.980E-12 0.323E-05 -.873E-05
   -.930E-07 0.700E+02 0.513E+02   0.101E-06 -.762E+02 -.558E+02   -.868E-08 0.647E+01 0.479E+01   -.606E-12 -.620E-05 -.617E-05
 -----------------------------------------------------------------------------------------------
   -.718E-07 -.285E+00 0.395E+02   -.852E-17 0.142E-13 0.284E-13   0.721E-07 0.285E+00 -.395E+02   -.308E-10 -.135E-04 -.604E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733         0.000000     -0.352470     -0.304775
      6.00000      6.76830      5.70226        -0.000000      0.043103      0.012817
      6.00000      5.23170      5.68726        -0.000000      0.309367      0.291958
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000006      0.000148


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23115215 eV

  energy  without entropy=      -14.23115215  energy(sigma->0) =      -14.23115215
 d Force = 0.1057761E-03[-0.876E-02, 0.897E-02]  d Energy = 0.3612568E-04 0.697E-04
 d Force = 0.1676244E+01[ 0.167E+01, 0.168E+01]  d Ewald  = 0.1676694E+01-0.451E-03
 


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


    POTLOK:  cpu time      0.2326: real time      0.2326


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


 Finite differences progress:
  Degree of freedom:   9/  9
  Displacement:        2/  2
  Total:              18/ 18
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z          3X          3Y          3Z 
  1X     0.022724    0.000000    0.000139   -0.011363   -0.000038   -0.000070   -0.011361    0.000038   -0.000070
  1Y    -0.002309  -62.841406    0.000253    0.001146   31.420863  -24.367938    0.001163   31.420543   24.367684
  1Z     0.000000    0.000735  -41.107587   -0.000000  -18.584948   20.553845    0.000000   18.584213   20.553742
  2X     0.001577    0.000198    0.000397    0.001364   -0.000129   -0.000189   -0.002941   -0.000069   -0.000207
  2Y    -0.000080   31.432281  -18.608385    0.000029  -34.359521   21.488351    0.000052    2.927240   -2.879966
  2Z    -0.000000  -24.344131   20.552990    0.000000   21.464535  -19.699209   -0.000000    2.879595   -0.853781
  3X     0.004281   -0.000247    0.000881   -0.004363    0.000465   -0.000530    0.000082   -0.000219   -0.000351
  3Y    -0.000094   31.433038   18.608325    0.000172    2.926906    2.880055   -0.000077  -34.359945  -21.488380
  3Z    -0.000000   24.343453   20.552511    0.000000   -2.878395   -0.853577    0.000000  -21.465057  -19.698934
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =  115.118791 THz   723.312694 2PiTHz 3839.949522 cm-1   476.092849 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.297335     0.000000    0.269172    0.000010  
      6.000000  6.768298  5.702255    -0.000001   -0.538369    0.416973  
      6.000000  5.231702  5.702255     0.000001   -0.538458   -0.417015  
 
   2 f  =  111.821784 THz   702.596988 2PiTHz 3729.973208 cm-1   462.457530 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.297335     0.000000    0.000020   -0.191784  
      6.000000  6.768298  5.702255     0.000001   -0.578384    0.383597  
      6.000000  5.231702  5.702255     0.000008    0.578306    0.383544  
 
   3 f  =   47.537387 THz   298.686213 2PiTHz 1585.676556 cm-1   196.598748 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.297335    -0.000002    0.000006    0.272662  
      6.000000  6.768298  5.702255    -0.000018   -0.406849   -0.545266  
      6.000000  5.231702  5.702255    -0.000011    0.406826   -0.545258  
 
   4 f  =    0.916576 THz     5.759018 2PiTHz   30.573692 cm-1     3.790653 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.297335    -0.288472    0.048147   -0.000006  
      6.000000  6.768298  5.702255    -0.625308    0.012497    0.000605  
      6.000000  5.231702  5.702255    -0.723286    0.012489   -0.000579  
 
   5 f  =    0.134642 THz     0.845978 2PiTHz    4.491158 cm-1     0.556832 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.297335    -0.077546   -0.925176   -0.000639  
      6.000000  6.768298  5.702255    -0.018223   -0.259331   -0.036398  
      6.000000  5.231702  5.702255    -0.023921   -0.259331    0.036080  
 
   6 f/i=    0.001383 THz     0.008692 2PiTHz    0.046146 cm-1     0.005721 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.297335    -0.000053   -0.000638    0.942801  
      6.000000  6.768298  5.702255    -0.000011   -0.000147    0.235718  
      6.000000  5.231702  5.702255    -0.000016   -0.000172    0.235717  
 
   7 f/i=    0.667542 THz     4.194289 2PiTHz   22.266796 cm-1     2.760730 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.297335     0.945197   -0.059591   -0.000001  
      6.000000  6.768298  5.702255    -0.084180   -0.017376   -0.003200  
      6.000000  5.231702  5.702255    -0.308774   -0.017376    0.003206  
 
   8 f/i=    1.046305 THz     6.574129 2PiTHz   34.900985 cm-1     4.327169 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.297335     0.131805   -0.009988    0.000000  
      6.000000  6.768298  5.702255    -0.775608   -0.003007   -0.000665  
      6.000000  5.231702  5.702255     0.617204   -0.003018    0.000669  
 
   9 f/i=    2.118506 THz    13.310963 2PiTHz   70.665739 cm-1     8.761431 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.297335    -0.000835    0.256177    0.000038  
      6.000000  6.768298  5.702255     0.001890   -0.377339   -0.569889  
      6.000000  5.231702  5.702255     0.001783   -0.377356    0.569922  
 
 Finite differences POTIM=   1.4999999999999999E-002
     LOOP+:  cpu time      9.4014: real time      9.4147
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   609226. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8198. kBytes
   fftplans                                :     200616. kBytes
   grid                                    :     358473. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :      11930. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      183.273
                            User time (sec):      163.999
                          System time (sec):       19.274
                         Elapsed time (sec):      183.426
  
                   Maximum memory used (kb):     2131816.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     10193844
                          Major page faults:            3
                 Voluntary context switches:         6600
