 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.13  09:58:26
 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 = LiH-NAC-candidate
   ENCUT = 600
   PREC = Accurate
   EDIFF = 1E-6
   NSW = 40
   IBRION = 0
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 1
   ISYM = 0
   NBANDS = 12
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .TRUE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   POTIM = 0.5
   SMASS = -3
   TEBEG = 0
   TEEND = 0
   ISIF = 2
   ISTART = 1
   ICHARG = 0

 POTCAR:    PAW_PBE Li_sv 10Sep2004               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Li_sv 10Sep2004               
   SHA256 =  7e51fe1804c037e1dccc81a9c376d94d693a7559600c847f4b41960edb8ab895 Li_sv/POTCAR          
   COPYR  = (c) Copyright 10Sep2004 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 =Li: 1s2s2p                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =   202.7858 eV,   14.9043 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Li_sv 10Sep2004                                                                 
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    7.010; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    2.050; RWIGS  =    1.085    wigner-seitz radius (au A)                               
   ENMAX  =  499.034; ENMIN  =  374.276 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  628.945                                                                                
   RMAX   =    1.732    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.728    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       -51.8549   2.0000                                                             
     2  0  0.50        -2.8742   1.0000                                                             
     2  1  0.50        -1.3606   0.0000                                                             
     3  2  1.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -51.8548813     23  1.400                                                                 
     0     -2.8742052     23  1.700                                                                 
     1     -1.3605826     23  1.400                                                                 
     2     -1.3605826     23  1.400                                                                 
  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
 
 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 Li_sv 10Sep2004               :
 energy of atom  1       EATOM= -202.7858
 kinetic energy error for atom=    0.0100 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR: LiH fixed bond 2.8 A
  positions in direct lattice
  velocities in cartesian coordinates
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.383-
   2  0.500  0.500  0.617-
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :    1728.0000

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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.383333333
     0.500000000  0.500000000  0.616666667

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

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

 
 
 KPOINTS: Gamma                                   

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

 Generating k-lattice:

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

  Length of vectors
     0.083333333  0.083333333  0.083333333

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      3   non local SUM 2l+1 LMDIM =      5
   total plane-waves  NPLWV = 884736
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6472
   dimension x,y,z NGX =    96 NGY =   96 NGZ =   96
   dimension x,y,z NGXF=   192 NGYF=  192 NGZF=  192
   support grid    NGXF=   192 NGYF=  192 NGZF=  192
   ions per type =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of  13.30, 13.30, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.60, 26.60, 26.60 a.u.

 SYSTEM =  LiH-NAC-candidate                       
 POSCAR =  LiH fixed bond 2.8 A                    

 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  =  600.0 eV  44.10 Ry    6.64 a.u.  23.97 23.97 23.97*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  628.9 eV  augmentation charge cutoff
   NELM   =    150;   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 = 0.1E-04   stopping-criterion for IOM
   NSW    =     40    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     40    inner block; outer block 
   IBRION =      0    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     12    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    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 = 0.13E+47 mass=  -0.329E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   7.01  1.00
  Ionic Valenz
   ZVAL   =   3.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       4.0000    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 =  0.21E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     864.00      5830.56
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.216561  0.409241  0.638095  0.046899
  Thomas-Fermi vector in A             =   0.992302
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      T    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 molecular dynamics for ions
   using a microcanonical ensemble
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            10
 reciprocal scheme for non local part
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      600.00
  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  :      600.00
  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: Gamma                                   
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.38333333
   0.50000000  0.50000000  0.61666667
 
 position of ions in cartesian coordinates  (Angst):
   6.00000000  6.00000000  4.60000000
   6.00000000  6.00000000  7.40000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   57747

 maximum and minimum number of plane-waves per node :     57747    57747

 maximum number of plane-waves:     57747
 maximum index in each direction: 
   IXMAX=   23   IYMAX=   23   IZMAX=   23
   IXMIN=  -23   IYMIN=  -23   IZMIN=  -23


 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   725701. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       6467. kBytes
   fftplans                                :     243296. kBytes
   grid                                    :     434847. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :      11089. kBytes
 
     INWAV:  cpu time      0.0130: real time      0.0143
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 47   NGY = 47   NGZ = 47
  (NGX  =192   NGY  =192   NGZ  =192)
  gives a total of 103823 points

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


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


 Maximum index for augmentation-charges          6066 (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      0.0013: real time      0.0013


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




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


    POTLOK:  cpu time      0.1662: real time      0.1663
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.3082: real time      0.3083
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2842: real time      0.2843
    MIXING:  cpu time      0.1687: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      0.9933: real time      0.9935

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2384268E+01  (-0.8915203E-08)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9981325 magnetization 

 Broyden mixing:
  rms(total) = 0.10372E-04    rms(broyden)= 0.10349E-04
  rms(prec ) = 0.18343E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.36520875
  -Hartree energ DENC   =       -90.61234210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.77564747
  PAW double counting   =        74.33879171      -90.12139504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.68690493
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.38426819 eV

  energy without entropy =       -2.38426819  energy(sigma->0) =       -2.38426819


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




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


    POTLOK:  cpu time      0.0938: real time      0.0939
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0558: real time      0.0559
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2149: real time      0.2151

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3860322E-08  (-0.4962928E-09)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9981325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.36520875
  -Hartree energ DENC   =       -90.61236729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.77565612
  PAW double counting   =        74.33863751      -90.12125379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.68687545
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.38426820 eV

  energy without entropy =       -2.38426820  energy(sigma->0) =       -2.38426820


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -72.1003       2 -37.4400
 
 
 
 E-fermi :  -3.5125     XC(G=0):  -0.6841     alpha+bet : -0.1025

 val. band max:       -3.8382980723   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.5123850473   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.3259130250
 Fermi energy:        -3.5124994878

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.0051      2.00000
      2      -3.8383      2.00000
      3      -2.5124      0.00000
      4      -0.9445      0.00000
      5      -0.9445      0.00000
      6      -0.1664      0.00000
      7      -0.0231      0.00000
      8       0.5699      0.00000
      9       0.8737      0.00000
     10       0.9754      0.00000
     11       0.9754      0.00000
     12       1.0975      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
-44.641   1.676   0.000   0.019  -0.000
  1.676  -7.926   0.000   0.049  -0.000
  0.000   0.000   0.153  -0.000  -0.000
  0.019   0.049  -0.000   0.153   0.000
 -0.000  -0.000  -0.000   0.000   0.153
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007  -0.000  -0.037   0.000
 -0.007   0.554   0.000   0.042   0.000
 -0.000   0.000   0.000   0.000   0.000
 -0.037   0.042   0.000   0.004   0.000
  0.000   0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2312: real time      0.2313
    FORLOC:  cpu time      0.0276: real time      0.0276
    FORNL :  cpu time      0.0322: real time      0.0322
    STRESS:  cpu time      0.2857: real time      0.2857
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.1700: real time      0.1700
    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     0.02340     0.02340     0.02340
  Ewald      -9.25455    -9.25455     7.14389    -0.00000     0.00000     0.00000
  Hartree    24.90796    24.90796    40.79646     0.00000    -0.00000     0.00000
  E(xc)     -15.31784   -15.31784   -15.20777     0.00000     0.00000    -0.00000
  Local     -45.77201   -45.77201   -80.22976    -0.00000     0.00000    -0.00000
  n-local   -16.40816   -16.40816   -16.65458    -0.00000    -0.00000    -0.00000
  augment    18.58468    18.58468    18.65022     0.00000     0.00000     0.00000
  Kinetic    43.23529    43.23529    41.83840    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00123    -0.00123    -3.63974    -0.00000    -0.00000     0.00000
  in kB      -0.00114    -0.00114    -3.37471    -0.00000    -0.00000     0.00000
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.13 kB
  Total+kin.    -0.001      -0.001      -3.375      -0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.837E-07 -.798E-07 0.956E+01   -.627E-17 -.199E-17 -.517E+01   -.154E-07 0.310E-06 -.317E+01   -.920E-07 0.525E-07 -.630E-04
   0.750E-07 -.121E-06 -.611E+01   0.454E-17 0.347E-17 0.517E+01   0.236E-07 -.379E-07 -.280E+00   -.866E-07 0.126E-06 -.234E-05
 -----------------------------------------------------------------------------------------------
   0.159E-06 -.201E-06 0.345E+01   -.173E-17 0.148E-17 0.000E+00   0.824E-08 0.272E-06 -.345E+01   -.179E-06 0.179E-06 -.654E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.60000        -0.000000      0.000000      1.217465
      6.00000      6.00000      7.40000         0.000000     -0.000000     -1.217180
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000286


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.38426820 eV

  energy  without entropy=       -2.38426820  energy(sigma->0) =       -2.38426820
 


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


    POTLOK:  cpu time      0.2169: real time      0.2170


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


           RANDOM_SEED =         372866451                0                0
           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.384268  see above
  kinetic energy EKIN   =         0.000510
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383758 eV

  maximum distance moved by ions :      0.24E-03

      MLFF:  cpu time      0.0003: real time      0.0009
    WAVPRE:  cpu time      0.1351: real time      0.1351
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0124: real time      0.0125
     LOOP+:  cpu time      2.4589: real time      2.4607


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




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


    POTLOK:  cpu time      0.1193: real time      0.1193
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0557: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2071: real time      0.2071
    MIXING:  cpu time      0.1671: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      0.6141: real time      0.6142

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4088927E-02  (-0.3332206E-03)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9980086 magnetization 

 Broyden mixing:
  rms(total) = 0.67973E-03    rms(broyden)= 0.67896E-03
  rms(prec ) = 0.10198E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.34784570
  -Hartree energ DENC   =       -90.63131688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.77624643
  PAW double counting   =        74.33865421      -90.12127423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.68996440
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.38835712 eV

  energy without entropy =       -2.38835712  energy(sigma->0) =       -2.38835712


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




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


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0622: real time      0.0622
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1982: real time      0.1982
    MIXING:  cpu time      0.1673: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      0.5864: real time      0.5865

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.1266049E-05  (-0.1042280E-05)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9981147 magnetization 

 Broyden mixing:
  rms(total) = 0.36643E-03    rms(broyden)= 0.36621E-03
  rms(prec ) = 0.56818E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2590
  1.2590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.34784570
  -Hartree energ DENC   =       -90.63319558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.77617868
  PAW double counting   =        74.34586246      -90.12811413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.68838504
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.38835585 eV

  energy without entropy =       -2.38835585  energy(sigma->0) =       -2.38835585


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0804: real time      0.0804
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2393: real time      0.2394

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6768497E-06  (-0.7942758E-07)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9981147 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.34784570
  -Hartree energ DENC   =       -90.63588948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.77642297
  PAW double counting   =        74.34660411      -90.12891201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.68587852
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.38835518 eV

  energy without entropy =       -2.38835518  energy(sigma->0) =       -2.38835518


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -72.0981       2 -37.4390
 
 
 
 E-fermi :  -3.5104     XC(G=0):  -0.6839     alpha+bet : -0.1025

 val. band max:       -3.8400061544   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.5104741363   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.3295320181
 Fermi energy:        -3.5104262071

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.0029      2.00000
      2      -3.8400      2.00000
      3      -2.5105      0.00000
      4      -0.9435      0.00000
      5      -0.9435      0.00000
      6      -0.1661      0.00000
      7      -0.0209      0.00000
      8       0.5694      0.00000
      9       0.8725      0.00000
     10       0.9750      0.00000
     11       0.9750      0.00000
     12       1.0996      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
-44.640   1.676   0.000   0.019  -0.000
  1.676  -7.926  -0.000   0.050  -0.000
  0.000  -0.000   0.153  -0.000  -0.000
  0.019   0.050  -0.000   0.153   0.000
 -0.000  -0.000  -0.000   0.000   0.153
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007  -0.000  -0.037   0.000
 -0.007   0.555  -0.000   0.042   0.000
 -0.000  -0.000   0.000  -0.000  -0.000
 -0.037   0.042  -0.000   0.004   0.000
  0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2459: real time      0.2460
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0322: real time      0.0322
    STRESS:  cpu time      0.2851: real time      0.2853
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.1709: real time      0.1709
    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     0.02340     0.02340     0.02340
  Ewald      -9.25421    -9.25421     7.16057    -0.00000    -0.00000     0.00000
  Hartree    24.91597    24.91597    40.81090     0.00000    -0.00000     0.00000
  E(xc)     -15.31864   -15.31864   -15.20855    -0.00000     0.00000    -0.00000
  Local     -45.77989   -45.77989   -80.26308    -0.00000     0.00000    -0.00000
  n-local   -16.41082   -16.41082   -16.65840    -0.00000    -0.00000    -0.00000
  augment    18.58390    18.58390    18.64955     0.00000    -0.00000    -0.00000
  Kinetic    43.23999    43.23999    41.84482    -0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00030    -0.00030    -3.64079    -0.00000     0.00000     0.00000
  in kB      -0.00028    -0.00028    -3.37569    -0.00000     0.00000     0.00000
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =     -1.12 kB
  Total+kin.    -0.000      -0.000      -3.372      -0.000       0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.282E-07 0.141E-06 0.958E+01   -.702E-10 0.334E-09 -.518E+01   0.612E-08 0.796E-07 -.318E+01   -.350E-07 -.114E-06 -.311E-02
   0.335E-07 -.949E-07 -.612E+01   0.702E-10 -.334E-09 0.518E+01   0.973E-08 -.295E-07 -.282E+00   -.355E-07 0.932E-07 0.215E-02
 -----------------------------------------------------------------------------------------------
   0.617E-07 0.466E-07 0.346E+01   -.174E-17 0.141E-17 0.000E+00   0.159E-07 0.501E-07 -.346E+01   -.705E-07 -.207E-07 -.956E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.60042        -0.000000      0.000000      1.219425
      6.00000      6.00000      7.39706         0.000000     -0.000000     -1.219572
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000147


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.38835518 eV

  energy  without entropy=       -2.38835518  energy(sigma->0) =       -2.38835518
 d Force = 0.4087592E-02[ 0.409E-02, 0.408E-02]  d Energy = 0.4086980E-02 0.612E-06
 d Force =-0.1736306E-01[-0.174E-01,-0.173E-01]  d Ewald  =-0.1736305E-01-0.132E-07
 


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


    POTLOK:  cpu time      0.1856: real time      0.1856


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.388355  see above
  kinetic energy EKIN   =         0.004600
  kin. lattice  EKIN_LAT=         0.000000  (temperature   35.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383755 eV

  maximum distance moved by ions :      0.49E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.002 BETA= 0.000
    WAVPRE:  cpu time      0.1383: real time      0.1383
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0123: real time      0.0124
     LOOP+:  cpu time      2.6753: real time      2.6775


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0557: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1920: real time      0.1920
    MIXING:  cpu time      0.1688: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      0.5751: real time      0.5753

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8196299E-02  (-0.3254083E-03)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9980670 magnetization 

 Broyden mixing:
  rms(total) = 0.14696E-03    rms(broyden)= 0.14681E-03
  rms(prec ) = 0.27917E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.31294717
  -Hartree energ DENC   =       -90.69241128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.77864325
  PAW double counting   =        74.36349911      -90.14556989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.67490962
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.39655215 eV

  energy without entropy =       -2.39655215  energy(sigma->0) =       -2.39655215


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




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


    POTLOK:  cpu time      0.1056: real time      0.1057
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1887
    MIXING:  cpu time      0.1665: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      0.5874: real time      0.5876

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1055777E-05  (-0.9688931E-06)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9980681 magnetization 

 Broyden mixing:
  rms(total) = 0.11181E-03    rms(broyden)= 0.11177E-03
  rms(prec ) = 0.23464E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7489
  0.7489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.31294717
  -Hartree energ DENC   =       -90.69365345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.77871825
  PAW double counting   =        74.36336131      -90.14529898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.67387663
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.39655321 eV

  energy without entropy =       -2.39655321  energy(sigma->0) =       -2.39655321


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0820: real time      0.0820
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2402: real time      0.2403

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1948284E-06  (-0.2637748E-07)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9980681 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.31294717
  -Hartree energ DENC   =       -90.69436670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.77874918
  PAW double counting   =        74.36169350      -90.14369799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.67312767
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.39655340 eV

  energy without entropy =       -2.39655340  energy(sigma->0) =       -2.39655340


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -72.0905       2 -37.4349
 
 
 
 E-fermi :  -3.5128     XC(G=0):  -0.6898     alpha+bet : -0.1025

 val. band max:       -3.8412464706   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.5050349286   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.3362115420
 Fermi energy:        -3.5127949259

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.9953      2.00000
      2      -3.8412      2.00000
      3      -2.5050      0.00000
      4      -0.9397      0.00000
      5      -0.9397      0.00000
      6      -0.1709      0.00000
      7      -0.0163      0.00000
      8       0.5663      0.00000
      9       0.8665      0.00000
     10       0.9686      0.00000
     11       0.9686      0.00000
     12       1.0963      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
-44.636   1.677   0.000   0.019   0.000
  1.677  -7.928  -0.000   0.050   0.000
  0.000  -0.000   0.153  -0.000   0.000
  0.019   0.050  -0.000   0.153  -0.000
  0.000   0.000   0.000  -0.000   0.153
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007   0.000  -0.037  -0.000
 -0.007   0.555   0.000   0.042  -0.000
  0.000   0.000   0.000  -0.000  -0.000
 -0.037   0.042  -0.000   0.004  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000


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


    CHARGE:  cpu time      0.3153: real time      0.3154
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0320: real time      0.0320
    STRESS:  cpu time      0.2836: real time      0.2836
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.1702: real time      0.1702
    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     0.02340     0.02340     0.02340
  Ewald      -9.25353    -9.25353     7.19411     0.00000    -0.00000     0.00000
  Hartree    24.93080    24.93080    40.83831    -0.00000    -0.00000    -0.00000
  E(xc)     -15.32108   -15.32108   -15.21071    -0.00000    -0.00000     0.00000
  Local     -45.79492   -45.79492   -80.32802     0.00000     0.00000     0.00000
  n-local   -16.41272   -16.41272   -16.66238     0.00000     0.00000     0.00000
  augment    18.58315    18.58315    18.64925    -0.00000     0.00000     0.00000
  Kinetic    43.24427    43.24426    41.85315    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00063    -0.00063    -3.64289    -0.00000     0.00000    -0.00000
  in kB      -0.00058    -0.00058    -3.37763    -0.00000     0.00000    -0.00000
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.12 kB
  Total+kin.    -0.001      -0.001      -3.362      -0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   -.106E-07 -.102E-06 0.963E+01   -.178E-09 0.890E-09 -.521E+01   -.107E-07 0.437E-07 -.320E+01   0.257E-07 -.373E-07 -.834E-03
   -.337E-07 -.857E-07 -.615E+01   0.178E-09 -.890E-09 0.521E+01   -.110E-07 -.161E-07 -.283E+00   0.382E-07 0.522E-07 0.673E-03
 -----------------------------------------------------------------------------------------------
   -.443E-07 -.188E-06 0.348E+01   -.175E-17 0.150E-17 0.000E+00   -.218E-07 0.276E-07 -.348E+01   0.640E-07 0.150E-07 -.162E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.60126         0.000000     -0.000000      1.223366
      6.00000      6.00000      7.39119        -0.000000     -0.000000     -1.223243
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000124


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.39655340 eV

  energy  without entropy=       -2.39655340  energy(sigma->0) =       -2.39655340
 d Force = 0.8203329E-02[ 0.822E-02, 0.819E-02]  d Energy = 0.8198227E-02 0.510E-05
 d Force =-0.3489864E-01[-0.350E-01,-0.348E-01]  d Ewald  =-0.3489853E-01-0.107E-06
 


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


    POTLOK:  cpu time      0.1867: real time      0.1867


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.396553  see above
  kinetic energy EKIN   =         0.012806
  kin. lattice  EKIN_LAT=         0.000000  (temperature   99.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383747 eV

  maximum distance moved by ions :      0.74E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1624: real time      0.1624
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time      2.7278: real time      2.7299


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




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


    POTLOK:  cpu time      0.0928: real time      0.0929
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0688: real time      0.0688
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1889
    MIXING:  cpu time      0.1658: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      0.5811: real time      0.5813

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1238655E-01  (-0.3009538E-02)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9977788 magnetization 

 Broyden mixing:
  rms(total) = 0.20147E-02    rms(broyden)= 0.20125E-02
  rms(prec ) = 0.30544E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.26017863
  -Hartree energ DENC   =       -90.75383149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.78068281
  PAW double counting   =        74.35610848      -90.13851255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.68035184
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.40893976 eV

  energy without entropy =       -2.40893976  energy(sigma->0) =       -2.40893976


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0649: real time      0.0648
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1952: real time      0.1953
    MIXING:  cpu time      0.1664: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      0.5815: real time      0.5816

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.1188752E-04  (-0.8906919E-05)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9980343 magnetization 

 Broyden mixing:
  rms(total) = 0.10923E-02    rms(broyden)= 0.10917E-02
  rms(prec ) = 0.17223E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3871
  1.3871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.26017863
  -Hartree energ DENC   =       -90.75998134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.78054069
  PAW double counting   =        74.37697994      -90.15822117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.67521081
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.40892787 eV

  energy without entropy =       -2.40892787  energy(sigma->0) =       -2.40892787


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




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


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0803: real time      0.0804
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1879: real time      0.1880
    MIXING:  cpu time      0.1691: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time      0.5956: real time      0.5958

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7800234E-05  (-0.6463643E-06)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9979731 magnetization 

 Broyden mixing:
  rms(total) = 0.49966E-03    rms(broyden)= 0.49961E-03
  rms(prec ) = 0.89028E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7004
  0.9172  2.4836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.26017863
  -Hartree energ DENC   =       -90.76914780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.78130141
  PAW double counting   =        74.37996770      -90.16138485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.66662135
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.40892007 eV

  energy without entropy =       -2.40892007  energy(sigma->0) =       -2.40892007


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0688: real time      0.0688
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1888
    MIXING:  cpu time      0.2050: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time      0.6209: real time      0.6212

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4102875E-05  (-0.4275951E-06)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9979917 magnetization 

 Broyden mixing:
  rms(total) = 0.13443E-03    rms(broyden)= 0.13438E-03
  rms(prec ) = 0.31355E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8179
  0.9205  2.2666  2.2666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.26017863
  -Hartree energ DENC   =       -90.77861624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.78199389
  PAW double counting   =        74.38106172      -90.16289074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.65742942
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.40891597 eV

  energy without entropy =       -2.40891597  energy(sigma->0) =       -2.40891597


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




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


    POTLOK:  cpu time      0.0947: real time      0.0949
    SETDIJ:  cpu time      0.0729: real time      0.0729
     EDDAV:  cpu time      0.0825: real time      0.0825
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2152: real time      0.2152
    MIXING:  cpu time      0.1715: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      0.6370: real time      0.6372

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1047423E-05  (-0.7989310E-07)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9980344 magnetization 

 Broyden mixing:
  rms(total) = 0.67957E-04    rms(broyden)= 0.67627E-04
  rms(prec ) = 0.15877E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9666
  3.2904  2.6066  0.9848  0.9848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.26017863
  -Hartree energ DENC   =       -90.78345839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.78231885
  PAW double counting   =        74.37583991      -90.15794642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.65263578
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.40891702 eV

  energy without entropy =       -2.40891702  energy(sigma->0) =       -2.40891702


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




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


    POTLOK:  cpu time      0.1074: real time      0.1075
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0686: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2408: real time      0.2409

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9390132E-06  (-0.2131775E-07)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9980344 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.26017863
  -Hartree energ DENC   =       -90.78530699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.78246263
  PAW double counting   =        74.37300563      -90.15524074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.65080332
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.40891796 eV

  energy without entropy =       -2.40891796  energy(sigma->0) =       -2.40891796


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -72.0778       2 -37.4280
 
 
 
 E-fermi :  -3.5170     XC(G=0):  -0.6959     alpha+bet : -0.1025

 val. band max:       -3.8428065453   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.4963336304   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.3464729148
 Fermi energy:        -3.5169539348

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.9826      2.00000
      2      -3.8428      2.00000
      3      -2.4963      0.00000
      4      -0.9336      0.00000
      5      -0.9336      0.00000
      6      -0.1746      0.00000
      7      -0.0066      0.00000
      8       0.5667      0.00000
      9       0.8642      0.00000
     10       0.9634      0.00000
     11       0.9634      0.00000
     12       1.0905      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
-44.629   1.680   0.000   0.019   0.000
  1.680  -7.930   0.000   0.050   0.000
  0.000   0.000   0.153   0.000   0.000
  0.019   0.050   0.000   0.153   0.000
  0.000   0.000   0.000   0.000   0.153
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007  -0.000  -0.037  -0.000
 -0.007   0.555   0.000   0.043   0.000
 -0.000   0.000   0.000   0.000   0.000
 -0.037   0.043   0.000   0.004   0.000
 -0.000   0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2892: real time      0.2893
    FORLOC:  cpu time      0.0262: real time      0.0263
    FORNL :  cpu time      0.0320: real time      0.0320
    STRESS:  cpu time      0.2840: real time      0.2840
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.1769: real time      0.1769
    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     0.02340     0.02340     0.02340
  Ewald      -9.25251    -9.25251     7.24483    -0.00000    -0.00000     0.00000
  Hartree    24.95380    24.95380    40.87898    -0.00000    -0.00000     0.00000
  E(xc)     -15.32481   -15.32481   -15.21420     0.00000    -0.00000    -0.00000
  Local     -45.81837   -45.81837   -80.42523     0.00000     0.00000    -0.00000
  n-local   -16.41565   -16.41565   -16.66850     0.00000     0.00000    -0.00000
  augment    18.58191    18.58191    18.64859    -0.00000     0.00000    -0.00000
  Kinetic    43.25111    43.25111    41.86668     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00111    -0.00111    -3.64546    -0.00000     0.00000    -0.00000
  in kB      -0.00103    -0.00103    -3.38002    -0.00000     0.00000    -0.00000
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -1.12 kB
  Total+kin.    -0.001      -0.001      -3.346      -0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   -.347E-09 -.579E-08 0.970E+01   -.257E-09 0.163E-08 -.525E+01   0.286E-09 -.698E-09 -.322E+01   0.130E-08 0.593E-08 0.259E-03
   -.632E-09 0.287E-09 -.619E+01   0.257E-09 -.163E-08 0.525E+01   -.108E-09 -.356E-09 -.286E+00   0.497E-09 0.175E-08 0.140E-03
 -----------------------------------------------------------------------------------------------
   -.980E-09 -.551E-08 0.351E+01   -.176E-17 0.150E-17 0.000E+00   0.178E-09 -.105E-08 -.351E+01   0.179E-08 0.769E-08 0.399E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.60252         0.000000      0.000000      1.228933
      6.00000      6.00000      7.38236         0.000000      0.000000     -1.228762
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000171


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.40891796 eV

  energy  without entropy=       -2.40891796  energy(sigma->0) =       -2.40891796
 d Force = 0.1236795E-01[ 0.124E-01, 0.123E-01]  d Energy = 0.1236455E-01 0.340E-05
 d Force =-0.5276890E-01[-0.530E-01,-0.526E-01]  d Ewald  =-0.5276854E-01-0.365E-06
 


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


    POTLOK:  cpu time      0.2319: real time      0.2320


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.408918  see above
  kinetic energy EKIN   =         0.025179
  kin. lattice  EKIN_LAT=         0.000000  (temperature  194.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383739 eV

  maximum distance moved by ions :      0.98E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1644: real time      0.1645
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time      4.6102: real time      4.6130


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




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


    POTLOK:  cpu time      0.1271: real time      0.1272
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0686: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1956: real time      0.1956
    MIXING:  cpu time      0.1948: real time      0.1948
    --------------------------------------------
      LOOP:  cpu time      0.6512: real time      0.6513

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1664602E-01  (-0.5381852E-02)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9976177 magnetization 

 Broyden mixing:
  rms(total) = 0.27326E-02    rms(broyden)= 0.27296E-02
  rms(prec ) = 0.41047E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.18902991
  -Hartree energ DENC   =       -90.86342230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.78486929
  PAW double counting   =        74.37143823      -90.15363969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.66292211
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.42556304 eV

  energy without entropy =       -2.42556304  energy(sigma->0) =       -2.42556304


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




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


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.0646: real time      0.0647
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2254: real time      0.2254
    MIXING:  cpu time      0.1962: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time      0.6694: real time      0.6696

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2026253E-04  (-0.1504790E-04)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9979591 magnetization 

 Broyden mixing:
  rms(total) = 0.14715E-02    rms(broyden)= 0.14708E-02
  rms(prec ) = 0.22798E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3561
  1.3561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.18902991
  -Hartree energ DENC   =       -90.87166929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.78468755
  PAW double counting   =        74.40109248      -90.18168630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.65608075
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.42554278 eV

  energy without entropy =       -2.42554278  energy(sigma->0) =       -2.42554278


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




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


    POTLOK:  cpu time      0.1288: real time      0.1288
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0697: real time      0.0697
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2254: real time      0.2255
    MIXING:  cpu time      0.1978: real time      0.1978
    --------------------------------------------
      LOOP:  cpu time      0.6866: real time      0.6868

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1195233E-04  (-0.1239845E-05)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9978845 magnetization 

 Broyden mixing:
  rms(total) = 0.67043E-03    rms(broyden)= 0.67037E-03
  rms(prec ) = 0.11528E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6800
  0.9040  2.4560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.18902991
  -Hartree energ DENC   =       -90.88363256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.78570567
  PAW double counting   =        74.40617674      -90.18701478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.64487945
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.42553082 eV

  energy without entropy =       -2.42553082  energy(sigma->0) =       -2.42553082


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




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


    POTLOK:  cpu time      0.1289: real time      0.1289
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0805: real time      0.0805
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2202: real time      0.2202
    MIXING:  cpu time      0.2026: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time      0.6973: real time      0.6974

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6473525E-05  (-0.7499044E-06)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9979218 magnetization 

 Broyden mixing:
  rms(total) = 0.16390E-03    rms(broyden)= 0.16370E-03
  rms(prec ) = 0.36537E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7000
  2.4224  0.9063  1.7713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.18902991
  -Hartree energ DENC   =       -90.89542220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.78655948
  PAW double counting   =        74.40924915      -90.19047742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.63354690
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.42552435 eV

  energy without entropy =       -2.42552435  energy(sigma->0) =       -2.42552435


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




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


    POTLOK:  cpu time      0.1403: real time      0.1404
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0735: real time      0.0735
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2785: real time      0.2786

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.6296744E-06  (-0.8672287E-07)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9979218 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.18902991
  -Hartree energ DENC   =       -90.90042929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.78689801
  PAW double counting   =        74.39945823      -90.18130594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.62825953
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.42552498 eV

  energy without entropy =       -2.42552498  energy(sigma->0) =       -2.42552498


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -72.0630       2 -37.4206
 
 
 
 E-fermi :  -3.5103     XC(G=0):  -0.6956     alpha+bet : -0.1025

 val. band max:       -3.8463315114   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.4859367126   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.3603947988
 Fermi energy:        -3.5102671934

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.9678      2.00000
      2      -3.8463      2.00000
      3      -2.4859      0.00000
      4      -0.9267      0.00000
      5      -0.9267      0.00000
      6      -0.1727      0.00000
      7       0.0047      0.00000
      8       0.5674      0.00000
      9       0.8629      0.00000
     10       0.9638      0.00000
     11       0.9638      0.00000
     12       1.0965      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
-44.621   1.682  -0.000   0.020   0.000
  1.682  -7.933  -0.000   0.051  -0.000
 -0.000  -0.000   0.153  -0.000   0.000
  0.020   0.051  -0.000   0.153  -0.000
  0.000  -0.000   0.000  -0.000   0.153
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007   0.000  -0.038  -0.000
 -0.007   0.556   0.000   0.044  -0.000
  0.000   0.000   0.000   0.000  -0.000
 -0.038   0.044   0.000   0.004  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000


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


    CHARGE:  cpu time      0.3115: real time      0.3116
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0322: real time      0.0322
    STRESS:  cpu time      0.2848: real time      0.2848
    FORHAR:  cpu time      0.0349: real time      0.0350
    MIXING:  cpu time      0.2204: real time      0.2204
    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     0.02340     0.02340     0.02340
  Ewald      -9.25114    -9.25114     7.31325     0.00000    -0.00000     0.00000
  Hartree    24.98495    24.98495    40.93534    -0.00000    -0.00000     0.00000
  E(xc)     -15.32941   -15.32941   -15.21840    -0.00000    -0.00000     0.00000
  Local     -45.84979   -45.84979   -80.55816     0.00000     0.00000    -0.00000
  n-local   -16.42126   -16.42126   -16.67858     0.00000     0.00000    -0.00000
  augment    18.57994    18.57994    18.64737     0.00000    -0.00000     0.00000
  Kinetic    43.26291    43.26291    41.88727     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00040    -0.00040    -3.64850     0.00000     0.00000    -0.00000
  in kB      -0.00038    -0.00038    -3.38284     0.00000     0.00000    -0.00000
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =     -1.11 kB
  Total+kin.    -0.000      -0.000      -3.322       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.992E-09 -.567E-08 0.980E+01   -.338E-09 0.240E-08 -.531E+01   -.657E-09 0.326E-08 -.326E+01   -.426E-09 0.104E-08 -.249E-03
   -.311E-09 0.295E-08 -.626E+01   0.338E-09 -.240E-08 0.531E+01   0.912E-11 0.159E-09 -.290E+00   -.414E-10 0.326E-10 0.317E-03
 -----------------------------------------------------------------------------------------------
   0.681E-09 -.272E-08 0.355E+01   -.173E-17 0.149E-17 0.000E+00   -.648E-09 0.342E-08 -.355E+01   -.467E-09 0.107E-08 0.676E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.60420        -0.000000      0.000000      1.237179
      6.00000      6.00000      7.37057        -0.000000      0.000000     -1.236480
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000700


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.42552498 eV

  energy  without entropy=       -2.42552498  energy(sigma->0) =       -2.42552498
 d Force = 0.1660993E-01[ 0.167E-01, 0.166E-01]  d Energy = 0.1660702E-01 0.290E-05
 d Force =-0.7114961E-01[-0.715E-01,-0.708E-01]  d Ewald  =-0.7114872E-01-0.885E-06
 


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


    POTLOK:  cpu time      0.2304: real time      0.2303


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.425525  see above
  kinetic energy EKIN   =         0.041796
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383729 eV

  maximum distance moved by ions :      0.12E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1645: real time      0.1645
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time      4.4014: real time      4.4039


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




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


    POTLOK:  cpu time      0.1286: real time      0.1287
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2264: real time      0.2264
    MIXING:  cpu time      0.1947: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time      0.6700: real time      0.6702

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2100896E-01  (-0.8446199E-02)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9974951 magnetization 

 Broyden mixing:
  rms(total) = 0.34391E-02    rms(broyden)= 0.34356E-02
  rms(prec ) = 0.51661E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.09879778
  -Hartree energ DENC   =       -91.00037975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79009608
  PAW double counting   =        74.39493542      -90.17699471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.64253602
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.44653331 eV

  energy without entropy =       -2.44653331  energy(sigma->0) =       -2.44653331


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




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


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0685: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2217: real time      0.2217
    MIXING:  cpu time      0.1959: real time      0.1960
    --------------------------------------------
      LOOP:  cpu time      0.6786: real time      0.6787

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3177325E-04  (-0.2590946E-04)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9978967 magnetization 

 Broyden mixing:
  rms(total) = 0.18578E-02    rms(broyden)= 0.18570E-02
  rms(prec ) = 0.28843E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3220
  1.3220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.09879778
  -Hartree energ DENC   =       -91.01008980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.78976835
  PAW double counting   =        74.43036802      -90.21038971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.63450406
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.44650154 eV

  energy without entropy =       -2.44650154  energy(sigma->0) =       -2.44650154


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




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


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0684: real time      0.0684
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2223: real time      0.2223
    MIXING:  cpu time      0.1984: real time      0.1985
    --------------------------------------------
      LOOP:  cpu time      0.6815: real time      0.6816

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1976667E-04  (-0.1927923E-05)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9977694 magnetization 

 Broyden mixing:
  rms(total) = 0.87620E-03    rms(broyden)= 0.87612E-03
  rms(prec ) = 0.15181E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6796
  0.8976  2.4616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.09879778
  -Hartree energ DENC   =       -91.02515276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79106650
  PAW double counting   =        74.43732951      -90.21753718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.62053351
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.44648177 eV

  energy without entropy =       -2.44648177  energy(sigma->0) =       -2.44648177


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




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


    POTLOK:  cpu time      0.1273: real time      0.1273
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0686: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2224: real time      0.2225
    MIXING:  cpu time      0.2000: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      0.6832: real time      0.6834

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1125967E-04  (-0.1266577E-05)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9977973 magnetization 

 Broyden mixing:
  rms(total) = 0.21761E-03    rms(broyden)= 0.21753E-03
  rms(prec ) = 0.50398E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5882
  2.4174  0.9208  1.4263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.09879778
  -Hartree energ DENC   =       -91.04143374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79225624
  PAW double counting   =        74.44372224      -90.22432904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.60503188
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.44647051 eV

  energy without entropy =       -2.44647051  energy(sigma->0) =       -2.44647051


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




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


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.0649: real time      0.0650
     EDDAV:  cpu time      0.0688: real time      0.0688
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2243: real time      0.2243
    MIXING:  cpu time      0.2005: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time      0.6863: real time      0.6865

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1958880E-05  (-0.1693850E-06)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9978628 magnetization 

 Broyden mixing:
  rms(total) = 0.13241E-03    rms(broyden)= 0.13197E-03
  rms(prec ) = 0.30104E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9274
  3.1476  2.6128  0.9747  0.9747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.09879778
  -Hartree energ DENC   =       -91.04747813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79263097
  PAW double counting   =        74.43650845      -90.21757692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.59890250
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.44647247 eV

  energy without entropy =       -2.44647247  energy(sigma->0) =       -2.44647247


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




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


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0804: real time      0.0804
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2249: real time      0.2250
    MIXING:  cpu time      0.2035: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time      0.7013: real time      0.7014

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2562224E-05  (-0.9427310E-07)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9978653 magnetization 

 Broyden mixing:
  rms(total) = 0.71775E-04    rms(broyden)= 0.71697E-04
  rms(prec ) = 0.17574E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0313
  3.2411  3.0134  0.9321  0.9321  2.0380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.09879778
  -Hartree energ DENC   =       -91.05193337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79298201
  PAW double counting   =        74.42896085      -90.21044551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.59438468
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.44647503 eV

  energy without entropy =       -2.44647503  energy(sigma->0) =       -2.44647503


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




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


    POTLOK:  cpu time      0.1404: real time      0.1405
    SETDIJ:  cpu time      0.0649: real time      0.0648
     EDDAV:  cpu time      0.0688: real time      0.0689
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2343: real time      0.2343
    MIXING:  cpu time      0.2035: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time      0.7119: real time      0.7121

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4935685E-05  (-0.8626832E-07)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9978614 magnetization 

 Broyden mixing:
  rms(total) = 0.42181E-04    rms(broyden)= 0.42180E-04
  rms(prec ) = 0.89491E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1876
  4.6094  3.0903  2.4401  0.9308  0.9308  1.1245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.09879778
  -Hartree energ DENC   =       -91.05328460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79301840
  PAW double counting   =        74.42542734      -90.20695089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.59303587
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.44647997 eV

  energy without entropy =       -2.44647997  energy(sigma->0) =       -2.44647997


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




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


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0672: real time      0.0672
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2442: real time      0.2442
    MIXING:  cpu time      0.2212: real time      0.2213
    --------------------------------------------
      LOOP:  cpu time      0.7247: real time      0.7249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2023807E-05  (-0.1272548E-07)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9978672 magnetization 

 Broyden mixing:
  rms(total) = 0.28023E-04    rms(broyden)= 0.28003E-04
  rms(prec ) = 0.59045E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4452
  6.1487  3.6011  2.4666  2.0248  0.9641  0.9641  0.9469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.09879778
  -Hartree energ DENC   =       -91.05332277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79299380
  PAW double counting   =        74.42694855      -90.20838936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.59305787
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.44648199 eV

  energy without entropy =       -2.44648199  energy(sigma->0) =       -2.44648199


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




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


    POTLOK:  cpu time      0.1283: real time      0.1284
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0686: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2312: real time      0.2313
    MIXING:  cpu time      0.2075: real time      0.2075
    --------------------------------------------
      LOOP:  cpu time      0.7008: real time      0.7009

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2345789E-05  (-0.1814392E-07)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9978614 magnetization 

 Broyden mixing:
  rms(total) = 0.13693E-04    rms(broyden)= 0.13682E-04
  rms(prec ) = 0.30215E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5387
  7.5663  3.5167  2.8181  2.4625  1.1583  0.9440  0.9440  0.8996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.09879778
  -Hartree energ DENC   =       -91.05391875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79304582
  PAW double counting   =        74.42817501      -90.20963648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.59249560
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.44648434 eV

  energy without entropy =       -2.44648434  energy(sigma->0) =       -2.44648434


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




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


    POTLOK:  cpu time      0.1269: real time      0.1270
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2249: real time      0.2249
    MIXING:  cpu time      0.2101: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time      0.6825: real time      0.6834

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1057494E-05  (-0.2223281E-08)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9978656 magnetization 

 Broyden mixing:
  rms(total) = 0.10065E-04    rms(broyden)= 0.10057E-04
  rms(prec ) = 0.18055E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7948
  8.4510  4.7941  2.8360  2.8360  2.4081  0.9554  0.9554  1.0190  0.8980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.09879778
  -Hartree energ DENC   =       -91.05409054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79305863
  PAW double counting   =        74.42848267      -90.20995284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.59232898
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.44648539 eV

  energy without entropy =       -2.44648539  energy(sigma->0) =       -2.44648539


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




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


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0685: real time      0.0685
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2609: real time      0.2610

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8144149E-06  (-0.2843695E-08)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9978656 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -11.09879778
  -Hartree energ DENC   =       -91.05379100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79303038
  PAW double counting   =        74.42773925      -90.20919277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.59261773
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.44648621 eV

  energy without entropy =       -2.44648621  energy(sigma->0) =       -2.44648621


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -72.0421       2 -37.4095
 
 
 
 E-fermi :  -3.4888     XC(G=0):  -0.6784     alpha+bet : -0.1025

 val. band max:       -3.8494385190   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.4717292801   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.3777092390
 Fermi energy:        -3.4887738964

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.9469      2.00000
      2      -3.8494      2.00000
      3      -2.4717      0.00000
      4      -0.9172      0.00000
      5      -0.9172      0.00000
      6      -0.1534      0.00000
      7       0.0237      0.00000
      8       0.5773      0.00000
      9       0.8782      0.00000
     10       0.9829      0.00000
     11       0.9829      0.00000
     12       1.1180      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
-44.610   1.685  -0.000   0.020   0.000
  1.685  -7.936  -0.000   0.051   0.000
 -0.000  -0.000   0.153   0.000   0.000
  0.020   0.051   0.000   0.153  -0.000
  0.000   0.000   0.000  -0.000   0.153
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007   0.000  -0.038  -0.000
 -0.007   0.556  -0.000   0.044   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.038   0.044  -0.000   0.004   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.3124: real time      0.3126
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.2846: real time      0.2846
    FORHAR:  cpu time      0.0349: real time      0.0349
    MIXING:  cpu time      0.2145: real time      0.2145
    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     0.02340     0.02340     0.02340
  Ewald      -9.24943    -9.24943     7.40006     0.00000    -0.00000     0.00000
  Hartree    25.02472    25.02472    41.00430     0.00000    -0.00000     0.00000
  E(xc)     -15.33569   -15.33569   -15.22427    -0.00000    -0.00000     0.00000
  Local     -45.89051   -45.89051   -80.72341    -0.00000     0.00000    -0.00000
  n-local   -16.42823   -16.42823   -16.69119     0.00000     0.00000    -0.00000
  augment    18.57744    18.57744    18.64575    -0.00000     0.00000     0.00000
  Kinetic    43.27692    43.27692    41.91346    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00138    -0.00138    -3.65190    -0.00000     0.00000    -0.00000
  in kB      -0.00128    -0.00128    -3.38599    -0.00000     0.00000    -0.00000
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -1.10 kB
  Total+kin.    -0.001      -0.001      -3.290      -0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.774E-09 -.586E-08 0.993E+01   -.423E-09 0.320E-08 -.538E+01   -.572E-10 0.213E-08 -.330E+01   0.194E-11 0.574E-12 -.512E-04
   -.496E-09 0.375E-08 -.633E+01   0.423E-09 -.320E-08 0.538E+01   -.240E-10 0.177E-09 -.295E+00   0.236E-12 0.192E-11 0.711E-05
 -----------------------------------------------------------------------------------------------
   0.277E-09 -.210E-08 0.360E+01   -.176E-17 0.144E-17 0.000E+00   -.813E-10 0.231E-08 -.360E+01   0.218E-11 0.249E-11 -.441E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.60631         0.000000     -0.000000      1.246378
      6.00000      6.00000      7.35579        -0.000000      0.000000     -1.245821
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000557


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.44648621 eV

  energy  without entropy=       -2.44648621  energy(sigma->0) =       -2.44648621
 d Force = 0.2095562E-01[ 0.210E-01, 0.209E-01]  d Energy = 0.2096123E-01-0.561E-05
 d Force =-0.9023391E-01[-0.908E-01,-0.896E-01]  d Ewald  =-0.9023213E-01-0.178E-05
 


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


    POTLOK:  cpu time      0.2195: real time      0.2196


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.446486  see above
  kinetic energy EKIN   =         0.062759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  485.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383727 eV

  maximum distance moved by ions :      0.15E-02

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1644: real time      0.1645
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0125: real time      0.0125
     LOOP+:  cpu time      8.5841: real time      8.5886


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




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


    POTLOK:  cpu time      0.1264: real time      0.1264
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2208: real time      0.2209
    MIXING:  cpu time      0.1956: real time      0.1956
    --------------------------------------------
      LOOP:  cpu time      0.6635: real time      0.6636

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2550297E-01  (-0.1225273E-01)
 number of electron       4.0000008 magnetization 
 augmentation part        0.9973010 magnetization 

 Broyden mixing:
  rms(total) = 0.41346E-02    rms(broyden)= 0.41306E-02
  rms(prec ) = 0.61932E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.98858099
  -Hartree energ DENC   =       -91.17270766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79670637
  PAW double counting   =        74.42750549      -90.20897139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.61308362
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.47198836 eV

  energy without entropy =       -2.47198836  energy(sigma->0) =       -2.47198836


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




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


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0684: real time      0.0685
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2270: real time      0.2270
    MIXING:  cpu time      0.1968: real time      0.1968
    --------------------------------------------
      LOOP:  cpu time      0.6843: real time      0.6846

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4261451E-04  (-0.3733764E-04)
 number of electron       4.0000008 magnetization 
 augmentation part        0.9977682 magnetization 

 Broyden mixing:
  rms(total) = 0.22505E-02    rms(broyden)= 0.22497E-02
  rms(prec ) = 0.34641E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3367
  1.3367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.98858099
  -Hartree energ DENC   =       -91.18457680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79635145
  PAW double counting   =        74.46818561      -90.24744966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.60301880
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.47194575 eV

  energy without entropy =       -2.47194575  energy(sigma->0) =       -2.47194575


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




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


    POTLOK:  cpu time      0.1272: real time      0.1272
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0687: real time      0.0687
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2271: real time      0.2273
    MIXING:  cpu time      0.1980: real time      0.1980
    --------------------------------------------
      LOOP:  cpu time      0.6859: real time      0.6861

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2807969E-04  (-0.2541037E-05)
 number of electron       4.0000008 magnetization 
 augmentation part        0.9976166 magnetization 

 Broyden mixing:
  rms(total) = 0.10577E-02    rms(broyden)= 0.10576E-02
  rms(prec ) = 0.18051E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6821
  0.8928  2.4715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.98858099
  -Hartree energ DENC   =       -91.20310624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79795196
  PAW double counting   =        74.47752748      -90.25703208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.58582125
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.47191767 eV

  energy without entropy =       -2.47191767  energy(sigma->0) =       -2.47191767


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




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


    POTLOK:  cpu time      0.1272: real time      0.1272
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0683: real time      0.0683
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2268: real time      0.2268
    MIXING:  cpu time      0.1988: real time      0.1988
    --------------------------------------------
      LOOP:  cpu time      0.6862: real time      0.6863

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1618921E-04  (-0.1921564E-05)
 number of electron       4.0000008 magnetization 
 augmentation part        0.9976596 magnetization 

 Broyden mixing:
  rms(total) = 0.26104E-03    rms(broyden)= 0.26092E-03
  rms(prec ) = 0.55294E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5961
  2.4108  0.9136  1.4640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.98858099
  -Hartree energ DENC   =       -91.22275589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79939172
  PAW double counting   =        74.48675068      -90.26666334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.56718711
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.47190148 eV

  energy without entropy =       -2.47190148  energy(sigma->0) =       -2.47190148


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




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


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0685: real time      0.0685
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2608: real time      0.2609

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8593847E-06  (-0.1853000E-06)
 number of electron       4.0000008 magnetization 
 augmentation part        0.9976596 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.98858099
  -Hartree energ DENC   =       -91.22865895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79976044
  PAW double counting   =        74.47833288      -90.25872715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.56117202
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.47190234 eV

  energy without entropy =       -2.47190234  energy(sigma->0) =       -2.47190234


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -72.0202       2 -37.3988
 
 
 
 E-fermi :  -3.4854     XC(G=0):  -0.6904     alpha+bet : -0.1025

 val. band max:       -3.8556342929   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.4562699480   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.3993643448
 Fermi energy:        -3.4854357168

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.9250      2.00000
      2      -3.8556      2.00000
      3      -2.4563      0.00000
      4      -0.9070      0.00000
      5      -0.9070      0.00000
      6      -0.1647      0.00000
      7       0.0370      0.00000
      8       0.5698      0.00000
      9       0.8627      0.00000
     10       0.9694      0.00000
     11       0.9694      0.00000
     12       1.1196      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
-44.598   1.689  -0.000   0.020   0.000
  1.689  -7.940  -0.000   0.052   0.000
 -0.000  -0.000   0.153   0.000  -0.000
  0.020   0.052   0.000   0.153  -0.000
  0.000   0.000  -0.000  -0.000   0.153
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007   0.000  -0.039  -0.000
 -0.007   0.558  -0.000   0.045   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.039   0.045  -0.000   0.004   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2646: real time      0.2646
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0319: real time      0.0320
    STRESS:  cpu time      0.2843: real time      0.2843
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2029: real time      0.2029
    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     0.02340     0.02340     0.02340
  Ewald      -9.24738    -9.24738     7.50616     0.00000    -0.00000     0.00000
  Hartree    25.07334    25.07334    41.09202     0.00000    -0.00000     0.00000
  E(xc)     -15.34271   -15.34271   -15.23071     0.00000    -0.00000     0.00000
  Local     -45.93944   -45.93944   -80.92944    -0.00000     0.00000    -0.00000
  n-local   -16.44011   -16.44011   -16.71031     0.00000     0.00000    -0.00000
  augment    18.57352    18.57352    18.64304     0.00000    -0.00000     0.00000
  Kinetic    43.29971    43.29971    41.95065    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00033     0.00033    -3.65518     0.00000     0.00000    -0.00000
  in kB       0.00031     0.00031    -3.38903     0.00000     0.00000    -0.00000
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.05 kB
  total pressure  =     -1.08 kB
  Total+kin.     0.000       0.000      -3.250       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.941E-09 -.743E-08 0.101E+02   -.512E-09 0.404E-08 -.547E+01   -.350E-09 0.236E-08 -.336E+01   -.710E-11 0.706E-10 -.842E-03
   -.597E-09 0.470E-08 -.643E+01   0.512E-09 -.404E-08 0.547E+01   -.274E-10 0.219E-09 -.301E+00   -.326E-11 0.302E-10 0.952E-03
 -----------------------------------------------------------------------------------------------
   0.344E-09 -.272E-08 0.366E+01   -.167E-17 0.151E-17 0.000E+00   -.377E-09 0.258E-08 -.366E+01   -.104E-10 0.101E-09 0.110E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.60884         0.000000     -0.000000      1.258636
      6.00000      6.00000      7.33801        -0.000000      0.000000     -1.257277
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.001358


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.47190234 eV

  energy  without entropy=       -2.47190234  energy(sigma->0) =       -2.47190234
 d Force = 0.2543006E-01[ 0.255E-01, 0.253E-01]  d Energy = 0.2541613E-01 0.139E-04
 d Force =-0.1102200E+00[-0.111E+00,-0.109E+00]  d Ewald  =-0.1102168E+00-0.319E-05
 


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


    POTLOK:  cpu time      0.2223: real time      0.2223


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.471902  see above
  kinetic energy EKIN   =         0.088199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  682.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383703 eV

  maximum distance moved by ions :      0.17E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1647: real time      0.1647
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0125: real time      0.0125
     LOOP+:  cpu time      4.3265: real time      4.3291


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




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


    POTLOK:  cpu time      0.1270: real time      0.1271
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2231: real time      0.2231
    MIXING:  cpu time      0.2100: real time      0.2100
    --------------------------------------------
      LOOP:  cpu time      0.6804: real time      0.6806

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3015971E-01  (-0.1676319E-01)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9971544 magnetization 

 Broyden mixing:
  rms(total) = 0.48247E-02    rms(broyden)= 0.48199E-02
  rms(prec ) = 0.72347E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.85724962
  -Hartree energ DENC   =       -91.37542175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.80455836
  PAW double counting   =        74.46989236      -90.25075403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.58022996
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.50206118 eV

  energy without entropy =       -2.50206118  energy(sigma->0) =       -2.50206118


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




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


    POTLOK:  cpu time      0.1073: real time      0.1074
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0685: real time      0.0685
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1958
    MIXING:  cpu time      0.1683: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      0.6048: real time      0.6049

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6323252E-04  (-0.4866952E-04)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9975733 magnetization 

 Broyden mixing:
  rms(total) = 0.26256E-02    rms(broyden)= 0.26249E-02
  rms(prec ) = 0.40727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4835
  1.4835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.85724962
  -Hartree energ DENC   =       -91.39007608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.80424493
  PAW double counting   =        74.51802884      -90.29609996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.56798951
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.50199795 eV

  energy without entropy =       -2.50199795  energy(sigma->0) =       -2.50199795


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




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


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0672: real time      0.0672
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1951: real time      0.1951
    MIXING:  cpu time      0.1689: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      0.5895: real time      0.5896

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4405674E-04  (-0.3713541E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9974315 magnetization 

 Broyden mixing:
  rms(total) = 0.10963E-02    rms(broyden)= 0.10962E-02
  rms(prec ) = 0.19357E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7221
  0.9668  2.4775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.85724962
  -Hartree energ DENC   =       -91.41397081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.80612514
  PAW double counting   =        74.53255054      -90.31083354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.54571906
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.50195390 eV

  energy without entropy =       -2.50195390  energy(sigma->0) =       -2.50195390


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




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


    POTLOK:  cpu time      0.0945: real time      0.0946
    SETDIJ:  cpu time      0.0648: real time      0.0649
     EDDAV:  cpu time      0.0690: real time      0.0691
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2176: real time      0.2176
    MIXING:  cpu time      0.1703: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6164: real time      0.6168

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1813849E-04  (-0.2001324E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9974527 magnetization 

 Broyden mixing:
  rms(total) = 0.30239E-03    rms(broyden)= 0.30233E-03
  rms(prec ) = 0.69985E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6493
  2.3538  0.9870  1.6070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.85724962
  -Hartree energ DENC   =       -91.43631940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.80782000
  PAW double counting   =        74.53949378      -90.31864907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.52417490
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.50193576 eV

  energy without entropy =       -2.50193576  energy(sigma->0) =       -2.50193576


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




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


    POTLOK:  cpu time      0.0932: real time      0.0932
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0686: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1958
    MIXING:  cpu time      0.1720: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time      0.5944: real time      0.5946

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4352234E-05  (-0.2747538E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9975381 magnetization 

 Broyden mixing:
  rms(total) = 0.16508E-03    rms(broyden)= 0.16463E-03
  rms(prec ) = 0.40846E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9692
  1.0326  1.0326  3.2427  2.5690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.85724962
  -Hartree energ DENC   =       -91.44492981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.80836259
  PAW double counting   =        74.53072862      -90.31036042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.51563493
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.50194011 eV

  energy without entropy =       -2.50194011  energy(sigma->0) =       -2.50194011


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




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


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0685: real time      0.0685
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1955: real time      0.1956
    MIXING:  cpu time      0.1747: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      0.5967: real time      0.5970

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4854420E-05  (-0.1966065E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9975436 magnetization 

 Broyden mixing:
  rms(total) = 0.10282E-03    rms(broyden)= 0.10274E-03
  rms(prec ) = 0.24704E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1265
  3.7085  2.8219  2.1870  0.9575  0.9575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.85724962
  -Hartree energ DENC   =       -91.45182607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.80890060
  PAW double counting   =        74.52209726      -90.30217010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.50884049
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.50194496 eV

  energy without entropy =       -2.50194496  energy(sigma->0) =       -2.50194496


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




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0687: real time      0.0687
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1941: real time      0.1941
    MIXING:  cpu time      0.1757: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      0.5971: real time      0.5972

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9347064E-05  (-0.1986854E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9975576 magnetization 

 Broyden mixing:
  rms(total) = 0.53783E-04    rms(broyden)= 0.53709E-04
  rms(prec ) = 0.11036E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2698
  4.8700  3.2640  2.4579  1.1224  0.9522  0.9522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.85724962
  -Hartree energ DENC   =       -91.45341037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.80888221
  PAW double counting   =        74.51739108      -90.29737577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.50733529
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.50195431 eV

  energy without entropy =       -2.50195431  energy(sigma->0) =       -2.50195431


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




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0648: real time      0.0649
     EDDAV:  cpu time      0.0802: real time      0.0802
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1883: real time      0.1883
    MIXING:  cpu time      0.1789: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      0.6058: real time      0.6060

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3179915E-05  (-0.2015606E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9975619 magnetization 

 Broyden mixing:
  rms(total) = 0.42897E-04    rms(broyden)= 0.42864E-04
  rms(prec ) = 0.82202E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4546
  6.2161  3.5941  2.4483  1.9923  0.9722  0.9722  0.9868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.85724962
  -Hartree energ DENC   =       -91.45332798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.80885524
  PAW double counting   =        74.51878624      -90.29872778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.50743704
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.50195749 eV

  energy without entropy =       -2.50195749  energy(sigma->0) =       -2.50195749


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0557: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1900: real time      0.1900
    MIXING:  cpu time      0.1803: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time      0.5855: real time      0.5857

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4175934E-05  (-0.3174580E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9975521 magnetization 

 Broyden mixing:
  rms(total) = 0.21053E-04    rms(broyden)= 0.21029E-04
  rms(prec ) = 0.43488E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5677
  7.6447  3.6030  2.9064  2.4865  1.0856  0.9499  0.9499  0.9155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.85724962
  -Hartree energ DENC   =       -91.45414331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.80893167
  PAW double counting   =        74.51953897      -90.29961336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.50656948
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.50196167 eV

  energy without entropy =       -2.50196167  energy(sigma->0) =       -2.50196167


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1879: real time      0.1879
    MIXING:  cpu time      0.1827: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time      0.5844: real time      0.5845

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1829725E-05  (-0.4860724E-08)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9975601 magnetization 

 Broyden mixing:
  rms(total) = 0.17410E-04    rms(broyden)= 0.17393E-04
  rms(prec ) = 0.27007E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8467
  8.3755  4.7117  3.0853  3.0853  2.5136  0.9607  0.9607  1.0127  0.9148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.85724962
  -Hartree energ DENC   =       -91.45427856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.80894152
  PAW double counting   =        74.52033133      -90.30041741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.50643420
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.50196350 eV

  energy without entropy =       -2.50196350  energy(sigma->0) =       -2.50196350


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0686: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1879: real time      0.1880
    MIXING:  cpu time      0.1855: real time      0.1856
    --------------------------------------------
      LOOP:  cpu time      0.6005: real time      0.6007

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1591929E-05  (-0.7602293E-08)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9975614 magnetization 

 Broyden mixing:
  rms(total) = 0.85223E-05    rms(broyden)= 0.85128E-05
  rms(prec ) = 0.11502E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7178
  8.7731  5.1841  2.9627  2.9627  2.4813  1.0462  0.9445  0.9445  0.9396  0.9396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.85724962
  -Hartree energ DENC   =       -91.45376380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.80889056
  PAW double counting   =        74.51909915      -90.29908736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.50699747
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.50196509 eV

  energy without entropy =       -2.50196509  energy(sigma->0) =       -2.50196509


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0687: real time      0.0687
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2273: real time      0.2274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8804645E-07  (-0.1590905E-09)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9975614 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.85724962
  -Hartree energ DENC   =       -91.45382657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.80889814
  PAW double counting   =        74.51927958      -90.29929490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.50691525
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.50196518 eV

  energy without entropy =       -2.50196518  energy(sigma->0) =       -2.50196518


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.9889       2 -37.3822
 
 
 
 E-fermi :  -3.4667     XC(G=0):  -0.6718     alpha+bet : -0.1025

 val. band max:       -3.8598680995   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.4356084395   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.4242596600
 Fermi energy:        -3.4667188975

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.8936      2.00000
      2      -3.8599      2.00000
      3      -2.4356      0.00000
      4      -0.8931      0.00000
      5      -0.8931      0.00000
      6      -0.1433      0.00000
      7       0.0650      0.00000
      8       0.5837      0.00000
      9       0.8815      0.00000
     10       0.9911      0.00000
     11       0.9911      0.00000
     12       1.1372      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
-44.581   1.694  -0.000   0.020   0.000
  1.694  -7.946  -0.000   0.053   0.000
 -0.000  -0.000   0.153   0.000   0.000
  0.020   0.053   0.000   0.153  -0.000
  0.000   0.000   0.000  -0.000   0.153
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007   0.000  -0.039  -0.000
 -0.007   0.558  -0.000   0.046   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.039   0.046  -0.000   0.005   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2965: real time      0.2966
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0324: real time      0.0324
    STRESS:  cpu time      0.2858: real time      0.2859
    FORHAR:  cpu time      0.0349: real time      0.0350
    MIXING:  cpu time      0.1903: real time      0.1903
    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     0.02340     0.02340     0.02340
  Ewald      -9.24497    -9.24497     7.63269     0.00000    -0.00000     0.00000
  Hartree    25.13146    25.13146    41.19085     0.00000    -0.00000     0.00000
  E(xc)     -15.35207   -15.35207   -15.23949     0.00000    -0.00000     0.00000
  Local     -45.99939   -45.99939   -81.16761     0.00000     0.00000    -0.00000
  n-local   -16.45168   -16.45168   -16.73038     0.00000     0.00000    -0.00000
  augment    18.56938    18.56938    18.64025     0.00000     0.00000     0.00000
  Kinetic    43.32227    43.32227    41.99271    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00160    -0.00160    -3.65758     0.00000     0.00000     0.00000
  in kB      -0.00148    -0.00148    -3.39126     0.00000     0.00000     0.00000
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =     -1.07 kB
  Total+kin.    -0.001      -0.001      -3.201       0.000       0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.111E-08 -.902E-08 0.103E+02   -.608E-09 0.493E-08 -.558E+01   -.365E-09 0.278E-08 -.342E+01   -.128E-12 0.145E-11 -.790E-04
   -.711E-09 0.577E-08 -.654E+01   0.608E-09 -.493E-08 0.558E+01   -.348E-10 0.279E-09 -.309E+00   -.230E-13 0.270E-12 0.504E-05
 -----------------------------------------------------------------------------------------------
   0.400E-09 -.325E-08 0.373E+01   -.180E-17 0.151E-17 0.000E+00   -.400E-09 0.306E-08 -.373E+01   -.151E-12 0.171E-11 -.739E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.61181         0.000000     -0.000000      1.270649
      6.00000      6.00000      7.31720        -0.000000      0.000000     -1.269931
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000718


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.50196518 eV

  energy  without entropy=       -2.50196518  energy(sigma->0) =       -2.50196518
 d Force = 0.3005505E-01[ 0.302E-01, 0.299E-01]  d Energy = 0.3006284E-01-0.779E-05
 d Force =-0.1313367E+00[-0.133E+00,-0.130E+00]  d Ewald  =-0.1313314E+00-0.529E-05
 


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


    POTLOK:  cpu time      0.1993: real time      0.1993


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.501965  see above
  kinetic energy EKIN   =         0.118265
  kin. lattice  EKIN_LAT=         0.000000  (temperature  914.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383700 eV

  maximum distance moved by ions :      0.20E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1649: real time      0.1649
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time      8.2272: real time      8.2312


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.0931: real time      0.0932
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0555: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1882
    MIXING:  cpu time      0.1785: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time      0.5806: real time      0.5808

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3498265E-01  (-0.2215033E-01)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9968956 magnetization 

 Broyden mixing:
  rms(total) = 0.56122E-02    rms(broyden)= 0.56068E-02
  rms(prec ) = 0.83880E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.70343723
  -Hartree energ DENC   =       -91.61847161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81397951
  PAW double counting   =        74.51915170      -90.29923796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.53607559
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53694773 eV

  energy without entropy =       -2.53694773  energy(sigma->0) =       -2.53694773


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




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


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0697: real time      0.0697
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1920: real time      0.1920
    MIXING:  cpu time      0.1686: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      0.5961: real time      0.5963

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7654155E-04  (-0.6805776E-04)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9973628 magnetization 

 Broyden mixing:
  rms(total) = 0.30503E-02    rms(broyden)= 0.30495E-02
  rms(prec ) = 0.46776E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4302
  1.4302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.70343723
  -Hartree energ DENC   =       -91.63593626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81364891
  PAW double counting   =        74.57578497      -90.35266240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.52141263
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53687119 eV

  energy without entropy =       -2.53687119  energy(sigma->0) =       -2.53687119


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




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


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0803: real time      0.0803
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1963: real time      0.1963
    MIXING:  cpu time      0.1696: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      0.6045: real time      0.6046

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5463639E-04  (-0.4812914E-05)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9971541 magnetization 

 Broyden mixing:
  rms(total) = 0.13366E-02    rms(broyden)= 0.13364E-02
  rms(prec ) = 0.22846E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6986
  0.9199  2.4773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.70343723
  -Hartree energ DENC   =       -91.66371494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81593875
  PAW double counting   =        74.59495221      -90.37203049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.49566830
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53681656 eV

  energy without entropy =       -2.53681656  energy(sigma->0) =       -2.53681656


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




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


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0685: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1961: real time      0.1962
    MIXING:  cpu time      0.1707: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      0.5939: real time      0.5942

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2585182E-04  (-0.2893210E-05)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9972116 magnetization 

 Broyden mixing:
  rms(total) = 0.33914E-03    rms(broyden)= 0.33903E-03
  rms(prec ) = 0.73101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6221
  2.3728  0.9316  1.5618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.70343723
  -Hartree energ DENC   =       -91.69002450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81789936
  PAW double counting   =        74.60754849      -90.38544490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.47047537
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53679070 eV

  energy without entropy =       -2.53679070  energy(sigma->0) =       -2.53679070


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




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


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0684: real time      0.0684
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1963: real time      0.1964
    MIXING:  cpu time      0.1722: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      0.5953: real time      0.5954

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1756645E-05  (-0.2738226E-06)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9972909 magnetization 

 Broyden mixing:
  rms(total) = 0.16568E-03    rms(broyden)= 0.16523E-03
  rms(prec ) = 0.42650E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9921
  3.3852  2.5634  1.0100  1.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.70343723
  -Hartree energ DENC   =       -91.69832337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81844776
  PAW double counting   =        74.59705999      -90.37550655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.46217652
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53679246 eV

  energy without entropy =       -2.53679246  energy(sigma->0) =       -2.53679246


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




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


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0804: real time      0.0805
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1895: real time      0.1896
    MIXING:  cpu time      0.1753: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      0.6036: real time      0.6037

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2334240E-05  (-0.1982308E-06)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9973265 magnetization 

 Broyden mixing:
  rms(total) = 0.10904E-03    rms(broyden)= 0.10873E-03
  rms(prec ) = 0.24505E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1830
  3.6544  2.9562  2.4168  0.9438  0.9438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.70343723
  -Hartree energ DENC   =       -91.70618105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81903710
  PAW double counting   =        74.58591625      -90.36489215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.45438118
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53679479 eV

  energy without entropy =       -2.53679479  energy(sigma->0) =       -2.53679479


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




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


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0687: real time      0.0687
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1967: real time      0.1967
    MIXING:  cpu time      0.1761: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      0.6002: real time      0.6003

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7464115E-05  (-0.2161431E-06)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9973217 magnetization 

 Broyden mixing:
  rms(total) = 0.73418E-04    rms(broyden)= 0.73410E-04
  rms(prec ) = 0.12372E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1585
  4.1300  3.3882  2.4098  1.1602  0.9314  0.9314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.70343723
  -Hartree energ DENC   =       -91.70739897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81899976
  PAW double counting   =        74.57924176      -90.35818418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.45316685
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53680226 eV

  energy without entropy =       -2.53680226  energy(sigma->0) =       -2.53680226


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0964: real time      0.0965
    SETDIJ:  cpu time      0.0650: real time      0.0651
     EDDAV:  cpu time      0.0742: real time      0.0742
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1982: real time      0.1982
    MIXING:  cpu time      0.1793: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6133: real time      0.6135

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.2391565E-05  (-0.1392149E-07)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9973295 magnetization 

 Broyden mixing:
  rms(total) = 0.48274E-04    rms(broyden)= 0.48243E-04
  rms(prec ) = 0.88770E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4267
  5.6872  3.6612  2.4628  2.2659  0.9419  0.9839  0.9839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.70343723
  -Hartree energ DENC   =       -91.70734608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81897291
  PAW double counting   =        74.58164559      -90.36053245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.45325083
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53680465 eV

  energy without entropy =       -2.53680465  energy(sigma->0) =       -2.53680465


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0686: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1963: real time      0.1964
    MIXING:  cpu time      0.1801: real time      0.1801
    --------------------------------------------
      LOOP:  cpu time      0.6035: real time      0.6037

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3806808E-05  (-0.4481069E-07)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9973221 magnetization 

 Broyden mixing:
  rms(total) = 0.18648E-04    rms(broyden)= 0.18633E-04
  rms(prec ) = 0.40778E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4490
  7.0643  3.4977  2.6849  2.4825  1.0833  0.9534  0.9534  0.8727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.70343723
  -Hartree energ DENC   =       -91.70879036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81909843
  PAW double counting   =        74.58414930      -90.36314158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.45183046
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53680846 eV

  energy without entropy =       -2.53680846  energy(sigma->0) =       -2.53680846


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1936: real time      0.1937
    MIXING:  cpu time      0.1821: real time      0.1821
    --------------------------------------------
      LOOP:  cpu time      0.5897: real time      0.5898

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1199381E-05  (-0.2997949E-08)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9973318 magnetization 

 Broyden mixing:
  rms(total) = 0.18268E-04    rms(broyden)= 0.18235E-04
  rms(prec ) = 0.30161E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8772
  8.3232  4.8495  3.2063  3.2063  2.4957  0.9652  0.9652  1.0103  0.8735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.70343723
  -Hartree energ DENC   =       -91.70885590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81909742
  PAW double counting   =        74.58438355      -90.36335598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.45178497
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53680966 eV

  energy without entropy =       -2.53680966  energy(sigma->0) =       -2.53680966


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0556: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1959: real time      0.1960
    MIXING:  cpu time      0.2017: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time      0.6117: real time      0.6119

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1919480E-05  (-0.8841520E-08)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9973320 magnetization 

 Broyden mixing:
  rms(total) = 0.15395E-04    rms(broyden)= 0.15392E-04
  rms(prec ) = 0.17971E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6481
  8.5445  4.9565  2.9468  2.9468  2.4710  1.0296  0.9605  0.9605  0.8325  0.8325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.70343723
  -Hartree energ DENC   =       -91.70831582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81903937
  PAW double counting   =        74.58232535      -90.36120998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.45235672
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53681158 eV

  energy without entropy =       -2.53681158  energy(sigma->0) =       -2.53681158


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1074: real time      0.1075
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0685: real time      0.0685
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2416: real time      0.2417

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1599832E-07  (-0.1321281E-09)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9973320 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.70343723
  -Hartree energ DENC   =       -91.70844527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81905453
  PAW double counting   =        74.58291679      -90.36183043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.45221343
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53681159 eV

  energy without entropy =       -2.53681159  energy(sigma->0) =       -2.53681159


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.9548       2 -37.3651
 
 
 
 E-fermi :  -3.6304     XC(G=0):  -0.6689     alpha+bet : -0.1025

 val. band max:       -3.8666536425   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.4129610029   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.4536926396
 Fermi energy:        -3.6303957216

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.8595      2.00000
      2      -3.8667      2.00000
      3      -2.4130      0.00000
      4      -0.8780      0.00000
      5      -0.8780      0.00000
      6      -0.1389      0.00000
      7       0.0909      0.00000
      8       0.5873      0.00000
      9       0.8831      0.00000
     10       0.9952      0.00000
     11       0.9952      0.00000
     12       1.1444      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
-44.563   1.700  -0.000   0.021   0.000
  1.700  -7.952  -0.000   0.054   0.000
 -0.000  -0.000   0.153   0.000   0.000
  0.021   0.054   0.000   0.153  -0.000
  0.000   0.000   0.000  -0.000   0.153
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007   0.000  -0.040  -0.000
 -0.007   0.560  -0.000   0.048   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.040   0.048  -0.000   0.005   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2814: real time      0.2814
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0324: real time      0.0324
    STRESS:  cpu time      0.3029: real time      0.3030
    FORHAR:  cpu time      0.0351: real time      0.0351
    MIXING:  cpu time      0.1893: real time      0.1893
    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     0.02340     0.02340     0.02340
  Ewald      -9.24222    -9.24222     7.78100    -0.00000    -0.00000     0.00000
  Hartree    25.19985    25.19985    41.30873    -0.00000    -0.00000     0.00000
  E(xc)     -15.36258   -15.36258   -15.24932    -0.00000    -0.00000     0.00000
  Local     -46.06939   -46.06939   -81.44881     0.00000     0.00000    -0.00000
  n-local   -16.46931   -16.46931   -16.75842     0.00000     0.00000    -0.00000
  augment    18.56349    18.56349    18.63599     0.00000     0.00000     0.00000
  Kinetic    43.35504    43.35504    42.04880    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00173    -0.00173    -3.65863     0.00000     0.00000     0.00000
  in kB      -0.00160    -0.00160    -3.39223     0.00000     0.00000     0.00000
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.08 kB
  total pressure  =     -1.05 kB
  Total+kin.    -0.002      -0.002      -3.142       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.130E-08 -.108E-07 0.105E+02   -.710E-09 0.589E-08 -.570E+01   -.935E-10 0.348E-08 -.350E+01   -.588E-13 0.737E-12 -.874E-04
   -.829E-09 0.688E-08 -.667E+01   0.710E-09 -.589E-08 0.570E+01   -.409E-10 0.330E-09 -.317E+00   -.354E-13 0.357E-12 0.772E-05
 -----------------------------------------------------------------------------------------------
   0.469E-09 -.388E-08 0.382E+01   -.172E-17 0.147E-17 0.000E+00   -.134E-09 0.381E-08 -.382E+01   -.942E-13 0.109E-11 -.797E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.61522         0.000000     -0.000000      1.284924
      6.00000      6.00000      7.29332        -0.000000      0.000000     -1.284284
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000640


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.53681159 eV

  energy  without entropy=       -2.53681159  energy(sigma->0) =       -2.53681159
 d Force = 0.3484590E-01[ 0.350E-01, 0.347E-01]  d Energy = 0.3484642E-01-0.519E-06
 d Force =-0.1538207E+00[-0.156E+00,-0.152E+00]  d Ewald  =-0.1538124E+00-0.829E-05
 


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


    POTLOK:  cpu time      0.1860: real time      0.1860


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.536812  see above
  kinetic energy EKIN   =         0.153124
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1184.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383688 eV

  maximum distance moved by ions :      0.22E-02

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1649: real time      0.1649
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time      8.1669: real time      8.1707


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.0930: real time      0.0932
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1964: real time      0.1964
    MIXING:  cpu time      0.1734: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      0.5841: real time      0.5843

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4000760E-01  (-0.2833279E-01)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9966327 magnetization 

 Broyden mixing:
  rms(total) = 0.63786E-02    rms(broyden)= 0.63724E-02
  rms(prec ) = 0.95115E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.52549695
  -Hartree energ DENC   =       -91.89798881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.82489952
  PAW double counting   =        74.58293269      -90.36192912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.48637994
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.57681917 eV

  energy without entropy =       -2.57681917  energy(sigma->0) =       -2.57681917


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




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


    POTLOK:  cpu time      0.1050: real time      0.1051
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0813: real time      0.0813
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1972: real time      0.1972
    MIXING:  cpu time      0.1675: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      0.6163: real time      0.6164

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9787573E-04  (-0.8719586E-04)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9968827 magnetization 

 Broyden mixing:
  rms(total) = 0.35154E-02    rms(broyden)= 0.35147E-02
  rms(prec ) = 0.53715E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4958
  1.4958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.52549695
  -Hartree energ DENC   =       -91.91858684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.82461805
  PAW double counting   =        74.64743581      -90.42276388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.46907092
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.57672130 eV

  energy without entropy =       -2.57672130  energy(sigma->0) =       -2.57672130


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




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


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0686: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1935: real time      0.1935
    MIXING:  cpu time      0.1694: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      0.5903: real time      0.5903

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7492861E-04  (-0.6137132E-05)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9968259 magnetization 

 Broyden mixing:
  rms(total) = 0.14155E-02    rms(broyden)= 0.14154E-02
  rms(prec ) = 0.24520E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6983
  0.9535  2.4430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.52549695
  -Hartree energ DENC   =       -91.95361376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.82747604
  PAW double counting   =        74.67658045      -90.45254361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.43619199
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.57664637 eV

  energy without entropy =       -2.57664637  energy(sigma->0) =       -2.57664637


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0684: real time      0.0684
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1932: real time      0.1933
    MIXING:  cpu time      0.1698: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time      0.5899: real time      0.5901

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3001251E-04  (-0.3352699E-05)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9968887 magnetization 

 Broyden mixing:
  rms(total) = 0.39108E-03    rms(broyden)= 0.39092E-03
  rms(prec ) = 0.83233E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8006
  0.9642  2.2188  2.2188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.52549695
  -Hartree energ DENC   =       -91.98264735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.82963603
  PAW double counting   =        74.69312943      -90.46955966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.40882131
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.57661636 eV

  energy without entropy =       -2.57661636  energy(sigma->0) =       -2.57661636


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0685: real time      0.0685
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1932: real time      0.1932
    MIXING:  cpu time      0.1713: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      0.5916: real time      0.5917

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2036493E-05  (-0.5143788E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9970062 magnetization 

 Broyden mixing:
  rms(total) = 0.18680E-03    rms(broyden)= 0.18584E-03
  rms(prec ) = 0.42717E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9851
  3.1785  2.6363  1.0628  1.0628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.52549695
  -Hartree energ DENC   =       -91.99424830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.83036025
  PAW double counting   =        74.67616179      -90.45304997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.39748866
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.57661839 eV

  energy without entropy =       -2.57661839  energy(sigma->0) =       -2.57661839


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




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


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0686: real time      0.0687
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1932: real time      0.1932
    MIXING:  cpu time      0.1742: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      0.5947: real time      0.5949

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3421144E-05  (-0.1992909E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9970182 magnetization 

 Broyden mixing:
  rms(total) = 0.11861E-03    rms(broyden)= 0.11840E-03
  rms(prec ) = 0.27412E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0640
  0.9645  0.9645  3.1996  2.9941  2.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.52549695
  -Hartree energ DENC   =       -92.00015740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.83081565
  PAW double counting   =        74.66567124      -90.44296518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.39163262
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.57662181 eV

  energy without entropy =       -2.57662181  energy(sigma->0) =       -2.57662181


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




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


    POTLOK:  cpu time      0.0936: real time      0.0937
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0687: real time      0.0687
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1903: real time      0.1903
    MIXING:  cpu time      0.1758: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time      0.5936: real time      0.5938

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8433613E-05  (-0.1645644E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9970208 magnetization 

 Broyden mixing:
  rms(total) = 0.54189E-04    rms(broyden)= 0.54158E-04
  rms(prec ) = 0.13948E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1984
  4.5006  3.0896  2.4571  0.9608  0.9608  1.2215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.52549695
  -Hartree energ DENC   =       -92.00127861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.83079335
  PAW double counting   =        74.66028444      -90.43783625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.39023967
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.57663025 eV

  energy without entropy =       -2.57663025  energy(sigma->0) =       -2.57663025


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0803: real time      0.0803
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1940: real time      0.1941
    MIXING:  cpu time      0.1788: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time      0.6118: real time      0.6120

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4150758E-05  (-0.4607721E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9970315 magnetization 

 Broyden mixing:
  rms(total) = 0.44228E-04    rms(broyden)= 0.44174E-04
  rms(prec ) = 0.91985E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4565
  6.2108  3.4956  2.4298  2.0651  1.0016  1.0016  0.9912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.52549695
  -Hartree energ DENC   =       -92.00200071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.83079927
  PAW double counting   =        74.66133653      -90.43886964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.38954634
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.57663440 eV

  energy without entropy =       -2.57663440  energy(sigma->0) =       -2.57663440


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0685: real time      0.0685
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1934: real time      0.1935
    MIXING:  cpu time      0.1803: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time      0.6009: real time      0.6011

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4065487E-05  (-0.4840315E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9970228 magnetization 

 Broyden mixing:
  rms(total) = 0.20206E-04    rms(broyden)= 0.20195E-04
  rms(prec ) = 0.47078E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6415
  7.6524  3.8156  3.0455  2.4801  0.9880  0.9880  0.9612  1.2015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.52549695
  -Hartree energ DENC   =       -92.00303086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.83087961
  PAW double counting   =        74.66268765      -90.44020147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.38861988
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.57663846 eV

  energy without entropy =       -2.57663846  energy(sigma->0) =       -2.57663846


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0555: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1959: real time      0.1959
    MIXING:  cpu time      0.1824: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time      0.5926: real time      0.5927

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2609682E-05  (-0.1201211E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9970287 magnetization 

 Broyden mixing:
  rms(total) = 0.21917E-04    rms(broyden)= 0.21908E-04
  rms(prec ) = 0.30455E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9073
  8.5869  4.9984  3.1051  3.0561  2.4918  0.9952  0.9952  0.9436  0.9938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.52549695
  -Hartree energ DENC   =       -92.00335632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.83090269
  PAW double counting   =        74.66433133      -90.44177481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.38839045
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.57664107 eV

  energy without entropy =       -2.57664107  energy(sigma->0) =       -2.57664107


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0685: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1956: real time      0.1956
    MIXING:  cpu time      0.1856: real time      0.1856
    --------------------------------------------
      LOOP:  cpu time      0.6084: real time      0.6087

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1720650E-05  (-0.8955947E-08)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9970301 magnetization 

 Broyden mixing:
  rms(total) = 0.98776E-05    rms(broyden)= 0.98722E-05
  rms(prec ) = 0.12946E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7635
  8.6881  5.1873  3.1054  3.1054  2.4605  1.2189  0.9880  0.9880  0.9704  0.9229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.52549695
  -Hartree energ DENC   =       -92.00291286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.83086062
  PAW double counting   =        74.66187628      -90.43938113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.38873219
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.57664279 eV

  energy without entropy =       -2.57664279  energy(sigma->0) =       -2.57664279


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0689: real time      0.0689
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2275: real time      0.2275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1820056E-06  (-0.5123102E-09)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9970301 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.52549695
  -Hartree energ DENC   =       -92.00283653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.83085577
  PAW double counting   =        74.66213021      -90.43963369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.38880524
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.57664298 eV

  energy without entropy =       -2.57664298  energy(sigma->0) =       -2.57664298


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.9152       2 -37.3456
 
 
 
 E-fermi :  -3.6154     XC(G=0):  -0.6639     alpha+bet : -0.1025

 val. band max:       -3.8746446340   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.3871265952   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.4875180388
 Fermi energy:        -3.6154177637

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.8198      2.00000
      2      -3.8746      2.00000
      3      -2.3871      0.00000
      4      -0.8609      0.00000
      5      -0.8609      0.00000
      6      -0.1328      0.00000
      7       0.1196      0.00000
      8       0.5918      0.00000
      9       0.8850      0.00000
     10       1.0014      0.00000
     11       1.0014      0.00000
     12       1.1570      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
-44.541   1.706  -0.000   0.021   0.000
  1.706  -7.959  -0.000   0.055   0.000
 -0.000  -0.000   0.153   0.000  -0.000
  0.021   0.055   0.000   0.153  -0.000
  0.000   0.000  -0.000  -0.000   0.153
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007   0.000  -0.041  -0.000
 -0.007   0.562  -0.000   0.050   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.041   0.050  -0.000   0.005   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2367: real time      0.2367
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0320: real time      0.0319
    STRESS:  cpu time      0.2858: real time      0.2859
    FORHAR:  cpu time      0.0350: real time      0.0351
    MIXING:  cpu time      0.1898: real time      0.1905
    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     0.02340     0.02340     0.02340
  Ewald      -9.23912    -9.23912     7.95274    -0.00000    -0.00000     0.00000
  Hartree    25.27931    25.27931    41.44417    -0.00000    -0.00000     0.00000
  E(xc)     -15.37482   -15.37482   -15.26082    -0.00000    -0.00000     0.00000
  Local     -46.15096   -46.15096   -81.77244     0.00000     0.00000    -0.00000
  n-local   -16.49222   -16.49222   -16.79379     0.00000     0.00000    -0.00000
  augment    18.55597    18.55597    18.63032     0.00000     0.00000     0.00000
  Kinetic    43.39657    43.39657    42.11900     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00188    -0.00188    -3.65741     0.00000     0.00000    -0.00000
  in kB      -0.00174    -0.00174    -3.39109     0.00000     0.00000    -0.00000
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.11 kB
  total pressure  =     -1.02 kB
  Total+kin.    -0.002      -0.002      -3.071       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.150E-08 -.126E-07 0.107E+02   -.821E-09 0.693E-08 -.585E+01   -.250E-09 0.403E-08 -.359E+01   -.138E-12 0.137E-11 -.249E-04
   -.956E-09 0.807E-08 -.682E+01   0.821E-09 -.693E-08 0.585E+01   -.442E-10 0.393E-09 -.328E+00   -.391E-13 0.381E-12 0.979E-05
 -----------------------------------------------------------------------------------------------
   0.543E-09 -.458E-08 0.392E+01   -.177E-17 0.148E-17 0.000E+00   -.294E-09 0.443E-08 -.392E+01   -.177E-12 0.175E-11 -.151E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.61907         0.000000     -0.000000      1.300325
      6.00000      6.00000      7.26634        -0.000000      0.000000     -1.300009
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000317


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.57664298 eV

  energy  without entropy=       -2.57664298  energy(sigma->0) =       -2.57664298
 d Force = 0.3982994E-01[ 0.401E-01, 0.396E-01]  d Energy = 0.3983138E-01-0.145E-05
 d Force =-0.1779528E+00[-0.180E+00,-0.176E+00]  d Ewald  =-0.1779403E+00-0.125E-04
 


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


    POTLOK:  cpu time      0.1886: real time      0.1886


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.576643  see above
  kinetic energy EKIN   =         0.192968
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1492.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383675 eV

  maximum distance moved by ions :      0.25E-02

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1649: real time      0.1650
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0124: real time      0.0125
     LOOP+:  cpu time      8.0750: real time      8.0794


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.0929: real time      0.0930
    SETDIJ:  cpu time      0.0651: real time      0.0652
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1966: real time      0.1966
    MIXING:  cpu time      0.1668: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time      0.5771: real time      0.5773

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4524118E-01  (-0.3538462E-01)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9963029 magnetization 

 Broyden mixing:
  rms(total) = 0.71666E-02    rms(broyden)= 0.71594E-02
  rms(prec ) = 0.10655E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.32146697
  -Hartree energ DENC   =       -92.21897309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.83750801
  PAW double counting   =        74.66235746      -90.43987454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.42857829
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62188397 eV

  energy without entropy =       -2.62188397  energy(sigma->0) =       -2.62188397


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




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


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0744: real time      0.0744
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1961: real time      0.1962
    MIXING:  cpu time      0.1680: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      0.5970: real time      0.5971

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.1216795E-03  (-0.1081457E-03)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9964333 magnetization 

 Broyden mixing:
  rms(total) = 0.39721E-02    rms(broyden)= 0.39712E-02
  rms(prec ) = 0.60503E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5681
  1.5681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.32146697
  -Hartree energ DENC   =       -92.24329745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.83734495
  PAW double counting   =        74.73594930      -90.50929196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.40814361
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62176229 eV

  energy without entropy =       -2.62176229  energy(sigma->0) =       -2.62176229


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0804: real time      0.0804
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1900
    MIXING:  cpu time      0.1689: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      0.5977: real time      0.5978

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9935279E-04  (-0.8213601E-05)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9964125 magnetization 

 Broyden mixing:
  rms(total) = 0.14827E-02    rms(broyden)= 0.14826E-02
  rms(prec ) = 0.25852E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7134
  0.9817  2.4452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.32146697
  -Hartree energ DENC   =       -92.28574889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.84070376
  PAW double counting   =        74.77719155      -90.55108297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.36840286
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62166294 eV

  energy without entropy =       -2.62166294  energy(sigma->0) =       -2.62166294


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




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


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      0.0651: real time      0.0652
     EDDAV:  cpu time      0.0684: real time      0.0685
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2030: real time      0.2031
    MIXING:  cpu time      0.1707: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      0.6166: real time      0.6169

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3401362E-04  (-0.3639632E-05)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9964763 magnetization 

 Broyden mixing:
  rms(total) = 0.43196E-03    rms(broyden)= 0.43181E-03
  rms(prec ) = 0.92109E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9123
  0.9860  2.3755  2.3755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.32146697
  -Hartree energ DENC   =       -92.31753475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.84309416
  PAW double counting   =        74.79487335      -90.56938867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.33834950
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62162893 eV

  energy without entropy =       -2.62162893  energy(sigma->0) =       -2.62162893


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0651: real time      0.0652
     EDDAV:  cpu time      0.0686: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1899
    MIXING:  cpu time      0.1713: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      0.5882: real time      0.5884

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2755645E-05  (-0.6645996E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9966052 magnetization 

 Broyden mixing:
  rms(total) = 0.18003E-03    rms(broyden)= 0.17891E-03
  rms(prec ) = 0.43427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9708
  3.1484  2.6306  1.0521  1.0521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.32146697
  -Hartree energ DENC   =       -92.33193332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.84401973
  PAW double counting   =        74.77356597      -90.54859337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.32436716
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62163168 eV

  energy without entropy =       -2.62163168  energy(sigma->0) =       -2.62163168


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0651: real time      0.0652
     EDDAV:  cpu time      0.0685: real time      0.0685
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1899: real time      0.1899
    MIXING:  cpu time      0.1735: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      0.5903: real time      0.5904

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4388488E-05  (-0.1883278E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9966292 magnetization 

 Broyden mixing:
  rms(total) = 0.13275E-03    rms(broyden)= 0.13245E-03
  rms(prec ) = 0.30500E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2547
  3.8669  0.9794  0.9794  3.0305  2.4174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.32146697
  -Hartree energ DENC   =       -92.33725484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.84441228
  PAW double counting   =        74.76477639      -90.54013491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.31911147
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62163607 eV

  energy without entropy =       -2.62163607  energy(sigma->0) =       -2.62163607


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0687: real time      0.0687
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1887
    MIXING:  cpu time      0.1761: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      0.5922: real time      0.5924

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1127186E-04  (-0.2912263E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9966308 magnetization 

 Broyden mixing:
  rms(total) = 0.74792E-04    rms(broyden)= 0.74767E-04
  rms(prec ) = 0.14529E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1267
  3.9680  3.1409  2.3870  0.9692  0.9692  1.3258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.32146697
  -Hartree energ DENC   =       -92.33869298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.84436836
  PAW double counting   =        74.75621960      -90.53192100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.31729781
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62164734 eV

  energy without entropy =       -2.62164734  energy(sigma->0) =       -2.62164734


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0736: real time      0.0736
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2042: real time      0.2042
    MIXING:  cpu time      0.1799: real time      0.1799
    --------------------------------------------
      LOOP:  cpu time      0.6163: real time      0.6164

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.4484037E-05  (-0.2257628E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9966402 magnetization 

 Broyden mixing:
  rms(total) = 0.41149E-04    rms(broyden)= 0.41092E-04
  rms(prec ) = 0.99320E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4561
  6.2368  3.4492  2.4520  2.0444  1.0081  1.0081  0.9938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.32146697
  -Hartree energ DENC   =       -92.33922002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.84439114
  PAW double counting   =        74.75980676      -90.53539628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.31690991
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62165183 eV

  energy without entropy =       -2.62165183  energy(sigma->0) =       -2.62165183


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0936
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1974: real time      0.1974
    MIXING:  cpu time      0.1801: real time      0.1801
    --------------------------------------------
      LOOP:  cpu time      0.5983: real time      0.5985

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4302377E-05  (-0.5737937E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9966336 magnetization 

 Broyden mixing:
  rms(total) = 0.20691E-04    rms(broyden)= 0.20685E-04
  rms(prec ) = 0.51967E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6411
  7.5506  3.8267  3.0363  2.4928  1.0096  1.0096  0.9851  1.2182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.32146697
  -Hartree energ DENC   =       -92.34024260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.84445841
  PAW double counting   =        74.76068840      -90.53629000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.31594682
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62165613 eV

  energy without entropy =       -2.62165613  energy(sigma->0) =       -2.62165613


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0557: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1958
    MIXING:  cpu time      0.1822: real time      0.1823
    --------------------------------------------
      LOOP:  cpu time      0.5923: real time      0.5925

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3488689E-05  (-0.1792820E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9966390 magnetization 

 Broyden mixing:
  rms(total) = 0.27628E-04    rms(broyden)= 0.27621E-04
  rms(prec ) = 0.36726E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9140
  8.5808  4.9926  3.2236  2.9818  2.5074  0.9562  0.9974  0.9932  0.9932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.32146697
  -Hartree energ DENC   =       -92.34067544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.84449257
  PAW double counting   =        74.76266161      -90.53818913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.31562571
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62165962 eV

  energy without entropy =       -2.62165962  energy(sigma->0) =       -2.62165962


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




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1938: real time      0.1939
    MIXING:  cpu time      0.1850: real time      0.1851
    --------------------------------------------
      LOOP:  cpu time      0.5929: real time      0.5932

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2061112E-05  (-0.1146934E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9966398 magnetization 

 Broyden mixing:
  rms(total) = 0.12797E-04    rms(broyden)= 0.12794E-04
  rms(prec ) = 0.16037E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7555
  8.6621  5.1374  3.0354  3.0354  2.4451  1.3483  0.9885  0.9885  0.9378  0.9769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.32146697
  -Hartree energ DENC   =       -92.34016966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.84444294
  PAW double counting   =        74.75959289      -90.53518935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.31601497
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62166168 eV

  energy without entropy =       -2.62166168  energy(sigma->0) =       -2.62166168


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0687: real time      0.0687
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2275: real time      0.2275

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2480461E-06  (-0.7855805E-09)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9966398 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.32146697
  -Hartree energ DENC   =       -92.34009890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.84444127
  PAW double counting   =        74.76011025      -90.53570613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.31608489
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.62166193 eV

  energy without entropy =       -2.62166193  energy(sigma->0) =       -2.62166193


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.8696       2 -37.3235
 
 
 
 E-fermi :  -3.6038     XC(G=0):  -0.6591     alpha+bet : -0.1025

 val. band max:       -3.8839662599   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.3579635720   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.5260026879
 Fermi energy:        -3.6037855292

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.7741      2.00000
      2      -3.8840      2.00000
      3      -2.3580      0.00000
      4      -0.8417      0.00000
      5      -0.8417      0.00000
      6      -0.1271      0.00000
      7       0.1517      0.00000
      8       0.5968      0.00000
      9       0.8873      0.00000
     10       1.0077      0.00000
     11       1.0077      0.00000
     12       1.1654      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
-44.517   1.714  -0.000   0.021   0.000
  1.714  -7.967  -0.000   0.056   0.000
 -0.000  -0.000   0.153  -0.000   0.000
  0.021   0.056  -0.000   0.153   0.000
  0.000   0.000   0.000   0.000   0.153
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007   0.000  -0.042  -0.000
 -0.007   0.564  -0.000   0.051   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.042   0.051  -0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2755: real time      0.2756
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.2854: real time      0.2854
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.1905: real time      0.1905
    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     0.02340     0.02340     0.02340
  Ewald      -9.23567    -9.23567     8.14987     0.00000    -0.00000     0.00000
  Hartree    25.37088    25.37088    41.59828    -0.00000    -0.00000     0.00000
  E(xc)     -15.38896   -15.38896   -15.27415    -0.00000    -0.00000     0.00000
  Local     -46.24526   -46.24526   -82.14134    -0.00000     0.00000    -0.00000
  n-local   -16.52197   -16.52197   -16.83836     0.00000     0.00000    -0.00000
  augment    18.54637    18.54637    18.62271     0.00000     0.00000     0.00000
  Kinetic    43.44913    43.44913    42.20659     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00207    -0.00207    -3.65299     0.00000     0.00000     0.00000
  in kB      -0.00192    -0.00192    -3.38700     0.00000     0.00000     0.00000
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.13 kB
  total pressure  =     -1.00 kB
  Total+kin.    -0.002      -0.002      -2.989       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.172E-08 -.147E-07 0.110E+02   -.942E-09 0.806E-08 -.601E+01   -.833E-09 0.488E-08 -.369E+01   -.170E-12 0.137E-11 -.250E-04
   -.109E-08 0.935E-08 -.699E+01   0.942E-09 -.806E-08 0.601E+01   -.549E-10 0.456E-09 -.340E+00   -.374E-13 0.325E-12 0.158E-04
 -----------------------------------------------------------------------------------------------
   0.623E-09 -.533E-08 0.403E+01   -.183E-17 0.140E-17 0.000E+00   -.888E-09 0.534E-08 -.403E+01   -.207E-12 0.169E-11 -.917E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.62336        -0.000000     -0.000000      1.316746
      6.00000      6.00000      7.23623        -0.000000      0.000000     -1.316735
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.62166193 eV

  energy  without entropy=       -2.62166193  energy(sigma->0) =       -2.62166193
 d Force = 0.4501712E-01[ 0.453E-01, 0.447E-01]  d Energy = 0.4501895E-01-0.183E-05
 d Force =-0.2040482E+00[-0.207E+00,-0.201E+00]  d Ewald  =-0.2040300E+00-0.183E-04
 


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


    POTLOK:  cpu time      0.1855: real time      0.1855


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.621662  see above
  kinetic energy EKIN   =         0.238000
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1841.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383662 eV

  maximum distance moved by ions :      0.28E-02

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1372: real time      0.1372
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time      8.0679: real time      8.0717


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.0930: real time      0.0931
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0557: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1939: real time      0.1940
    MIXING:  cpu time      0.1673: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      0.5751: real time      0.5753

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5069317E-01  (-0.4337099E-01)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9958996 magnetization 

 Broyden mixing:
  rms(total) = 0.79957E-02    rms(broyden)= 0.79874E-02
  rms(prec ) = 0.11846E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.08902521
  -Hartree energ DENC   =       -92.58479107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.85196282
  PAW double counting   =        74.76036518      -90.53597545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.36203456
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.67235485 eV

  energy without entropy =       -2.67235485  energy(sigma->0) =       -2.67235485


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




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


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0744: real time      0.0744
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1936: real time      0.1936
    MIXING:  cpu time      0.1680: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      0.5943: real time      0.5944

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.1480729E-03  (-0.1327132E-03)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9958653 magnetization 

 Broyden mixing:
  rms(total) = 0.44652E-02    rms(broyden)= 0.44640E-02
  rms(prec ) = 0.67719E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6282
  1.6282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.08902521
  -Hartree energ DENC   =       -92.61323118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.85194013
  PAW double counting   =        74.84457359      -90.61531663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.33829092
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.67220678 eV

  energy without entropy =       -2.67220678  energy(sigma->0) =       -2.67220678


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




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


    POTLOK:  cpu time      0.0933: real time      0.0933
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0741: real time      0.0741
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1939: real time      0.1940
    MIXING:  cpu time      0.1704: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      0.5968: real time      0.5969

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.1295660E-03  (-0.1113233E-04)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9958880 magnetization 

 Broyden mixing:
  rms(total) = 0.15414E-02    rms(broyden)= 0.15412E-02
  rms(prec ) = 0.27126E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7208
  1.0052  2.4365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.08902521
  -Hartree energ DENC   =       -92.66428010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.85589387
  PAW double counting   =        74.90105151      -90.67225323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.29060750
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.67207721 eV

  energy without entropy =       -2.67207721  energy(sigma->0) =       -2.67207721


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




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


    POTLOK:  cpu time      0.0939: real time      0.0940
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0686: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1940: real time      0.1940
    MIXING:  cpu time      0.1709: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      0.5925: real time      0.5927

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3756112E-04  (-0.4046175E-05)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9959553 magnetization 

 Broyden mixing:
  rms(total) = 0.47935E-03    rms(broyden)= 0.47920E-03
  rms(prec ) = 0.10162E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9899
  1.0107  2.4795  2.4795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.08902521
  -Hartree energ DENC   =       -92.69891951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.85851944
  PAW double counting   =        74.92096291      -90.69284112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.25787960
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.67203965 eV

  energy without entropy =       -2.67203965  energy(sigma->0) =       -2.67203965


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




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


    POTLOK:  cpu time      0.0931: real time      0.0933
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1896: real time      0.1896
    MIXING:  cpu time      0.1729: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      0.5824: real time      0.5826

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3668656E-05  (-0.8311748E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9961001 magnetization 

 Broyden mixing:
  rms(total) = 0.19531E-03    rms(broyden)= 0.19401E-03
  rms(prec ) = 0.46561E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9251
  1.0048  1.0048  2.7253  2.9656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.08902521
  -Hartree energ DENC   =       -92.71534069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.85956434
  PAW double counting   =        74.89343656      -90.66598098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.24184079
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.67204332 eV

  energy without entropy =       -2.67204332  energy(sigma->0) =       -2.67204332


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




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0688: real time      0.0688
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1902: real time      0.1902
    MIXING:  cpu time      0.1756: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.5929: real time      0.5930

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5230864E-05  (-0.2022865E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9961265 magnetization 

 Broyden mixing:
  rms(total) = 0.14637E-03    rms(broyden)= 0.14603E-03
  rms(prec ) = 0.33746E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2614
  3.9646  0.9885  0.9885  2.9555  2.4099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.08902521
  -Hartree energ DENC   =       -92.72064647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.85995259
  PAW double counting   =        74.88535614      -90.65822541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.23660363
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.67204855 eV

  energy without entropy =       -2.67204855  energy(sigma->0) =       -2.67204855


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0686: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1956: real time      0.1957
    MIXING:  cpu time      0.1766: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      0.5990: real time      0.5992

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1355981E-04  (-0.3420832E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9961257 magnetization 

 Broyden mixing:
  rms(total) = 0.82646E-04    rms(broyden)= 0.82627E-04
  rms(prec ) = 0.16330E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1135
  3.9207  3.0651  2.3928  0.9919  0.9919  1.3186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.08902521
  -Hartree energ DENC   =       -92.72231571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.85991117
  PAW double counting   =        74.87657415      -90.64979057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.23455937
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.67206211 eV

  energy without entropy =       -2.67206211  energy(sigma->0) =       -2.67206211


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0737: real time      0.0738
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1958: real time      0.1959
    MIXING:  cpu time      0.1786: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time      0.6065: real time      0.6066

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.5752261E-05  (-0.3238664E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9961349 magnetization 

 Broyden mixing:
  rms(total) = 0.40067E-04    rms(broyden)= 0.40012E-04
  rms(prec ) = 0.10614E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4620
  6.2604  3.4429  2.4246  2.0867  1.0125  1.0125  0.9944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.08902521
  -Hartree energ DENC   =       -92.72300445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.85994498
  PAW double counting   =        74.88088518      -90.65397403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.23403777
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.67206786 eV

  energy without entropy =       -2.67206786  energy(sigma->0) =       -2.67206786


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0651: real time      0.0652
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1905: real time      0.1906
    MIXING:  cpu time      0.1949: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time      0.6058: real time      0.6060

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4955285E-05  (-0.6396415E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9961300 magnetization 

 Broyden mixing:
  rms(total) = 0.21903E-04    rms(broyden)= 0.21902E-04
  rms(prec ) = 0.56777E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6743
  7.5963  3.9024  3.0747  2.4774  1.0181  1.0181  0.9918  1.3154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.08902521
  -Hartree energ DENC   =       -92.72396526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.86000003
  PAW double counting   =        74.88169626      -90.65479123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.23313085
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.67207282 eV

  energy without entropy =       -2.67207282  energy(sigma->0) =       -2.67207282


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1074: real time      0.1075
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1906: real time      0.1906
    MIXING:  cpu time      0.1822: real time      0.1823
    --------------------------------------------
      LOOP:  cpu time      0.6007: real time      0.6009

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4413902E-05  (-0.2523246E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9961351 magnetization 

 Broyden mixing:
  rms(total) = 0.30367E-04    rms(broyden)= 0.30361E-04
  rms(prec ) = 0.39926E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9003
  8.5690  4.9810  3.0386  3.0386  2.4928  0.9772  1.0015  1.0020  1.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.08902521
  -Hartree energ DENC   =       -92.72448252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.86004108
  PAW double counting   =        74.88350842      -90.65653913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.23272332
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.67207723 eV

  energy without entropy =       -2.67207723  energy(sigma->0) =       -2.67207723


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0557: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1886
    MIXING:  cpu time      0.1853: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time      0.5879: real time      0.5881

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2266487E-05  (-0.1299082E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9961359 magnetization 

 Broyden mixing:
  rms(total) = 0.14891E-04    rms(broyden)= 0.14889E-04
  rms(prec ) = 0.18592E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8375
  8.7268  5.1991  3.0703  3.0703  2.3386  2.0286  0.9965  0.9965  0.9687  0.9796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.08902521
  -Hartree energ DENC   =       -92.72387526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.85998225
  PAW double counting   =        74.88014127      -90.65325408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.23319191
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.67207950 eV

  energy without entropy =       -2.67207950  energy(sigma->0) =       -2.67207950


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0685: real time      0.0685
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2270: real time      0.2270

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4439044E-06  (-0.2033919E-08)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9961359 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =       -10.08902521
  -Hartree energ DENC   =       -92.72374665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.85997823
  PAW double counting   =        74.88086176      -90.65397049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.23332103
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.67207994 eV

  energy without entropy =       -2.67207994  energy(sigma->0) =       -2.67207994


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.8174       2 -37.2989
 
 
 
 E-fermi :  -3.5903     XC(G=0):  -0.6535     alpha+bet : -0.1025

 val. band max:       -3.8948005669   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.3253697470   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.5694308199
 Fermi energy:        -3.5903344173

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.7219      2.00000
      2      -3.8948      2.00000
      3      -2.3254      0.00000
      4      -0.8203      0.00000
      5      -0.8203      0.00000
      6      -0.1209      0.00000
      7       0.1862      0.00000
      8       0.6023      0.00000
      9       0.8895      0.00000
     10       1.0149      0.00000
     11       1.0149      0.00000
     12       1.1751      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
-44.489   1.723  -0.000   0.022   0.000
  1.723  -7.977  -0.000   0.058   0.000
 -0.000  -0.000   0.153  -0.000   0.000
  0.022   0.058  -0.000   0.153   0.000
  0.000   0.000   0.000   0.000   0.153
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007   0.000  -0.043  -0.000
 -0.007   0.567  -0.000   0.054   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.043   0.054  -0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2738: real time      0.2739
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.2851: real time      0.2852
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.1895: real time      0.1895
    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     0.02340     0.02340     0.02340
  Ewald      -9.23187    -9.23187     8.37472     0.00000    -0.00000     0.00000
  Hartree    25.47572    25.47572    41.77231     0.00000    -0.00000     0.00000
  E(xc)     -15.40518   -15.40518   -15.28951     0.00000    -0.00000     0.00000
  Local     -46.35359   -46.35359   -82.55875     0.00000     0.00000    -0.00000
  n-local   -16.56024   -16.56024   -16.89424     0.00000     0.00000    -0.00000
  augment    18.53428    18.53428    18.61279     0.00000    -0.00000     0.00000
  Kinetic    43.51525    43.51525    42.31537    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00222    -0.00222    -3.64391     0.00000     0.00000     0.00000
  in kB      -0.00206    -0.00206    -3.37858     0.00000     0.00000     0.00000
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.16 kB
  total pressure  =     -0.97 kB
  Total+kin.    -0.002      -0.002      -2.892       0.000       0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.196E-08 -.169E-07 0.113E+02   -.108E-08 0.930E-08 -.621E+01   -.849E-09 0.546E-08 -.381E+01   -.125E-12 0.149E-11 -.445E-04
   -.124E-08 0.108E-07 -.719E+01   0.108E-08 -.930E-08 0.621E+01   -.586E-10 0.534E-09 -.353E+00   -.339E-13 0.376E-12 0.292E-04
 -----------------------------------------------------------------------------------------------
   0.711E-09 -.616E-08 0.416E+01   -.177E-17 0.150E-17 0.000E+00   -.908E-09 0.600E-08 -.416E+01   -.158E-12 0.187E-11 -.154E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.62811         0.000000     -0.000000      1.333938
      6.00000      6.00000      7.20295        -0.000000      0.000000     -1.334227
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000289


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.67207994 eV

  energy  without entropy=       -2.67207994  energy(sigma->0) =       -2.67207994
 d Force = 0.5041490E-01[ 0.507E-01, 0.501E-01]  d Energy = 0.5041801E-01-0.311E-05
 d Force =-0.2324679E+00[-0.236E+00,-0.229E+00]  d Ewald  =-0.2324418E+00-0.261E-04
 


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


    POTLOK:  cpu time      0.1852: real time      0.1852


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.672080  see above
  kinetic energy EKIN   =         0.288431
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2231.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383649 eV

  maximum distance moved by ions :      0.30E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1648: real time      0.1648
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time      8.0668: real time      8.0704


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.0934: real time      0.0934
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0558: real time      0.0558
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2069: real time      0.2070
    MIXING:  cpu time      0.1679: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      0.5888: real time      0.5889

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5635992E-01  (-0.5232847E-01)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9953572 magnetization 

 Broyden mixing:
  rms(total) = 0.88788E-02    rms(broyden)= 0.88692E-02
  rms(prec ) = 0.13095E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.82543053
  -Hartree energ DENC   =       -92.99932435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.86843870
  PAW double counting   =        74.88113903      -90.65425388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.28615183
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.72843941 eV

  energy without entropy =       -2.72843941  energy(sigma->0) =       -2.72843941


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




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0736: real time      0.0737
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1959: real time      0.1959
    MIXING:  cpu time      0.1679: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      0.5962: real time      0.5964

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.1771556E-03  (-0.1617044E-03)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9951554 magnetization 

 Broyden mixing:
  rms(total) = 0.49971E-02    rms(broyden)= 0.49955E-02
  rms(prec ) = 0.75393E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6676
  1.6676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.82543053
  -Hartree energ DENC   =       -93.03243088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.86859888
  PAW double counting   =        74.97794271      -90.74542746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.25865843
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.72826226 eV

  energy without entropy =       -2.72826226  energy(sigma->0) =       -2.72826226


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




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0735: real time      0.0735
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1962: real time      0.1962
    MIXING:  cpu time      0.1688: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      0.5975: real time      0.5976

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.1648608E-03  (-0.1493161E-04)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9952147 magnetization 

 Broyden mixing:
  rms(total) = 0.16141E-02    rms(broyden)= 0.16138E-02
  rms(prec ) = 0.28592E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7210
  1.0169  2.4250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.82543053
  -Hartree energ DENC   =       -93.09303988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.87323207
  PAW double counting   =        75.05254076      -90.82030694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.20223633
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.72809740 eV

  energy without entropy =       -2.72809740  energy(sigma->0) =       -2.72809740


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




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


    POTLOK:  cpu time      0.0935: real time      0.0937
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1880: real time      0.1880
    MIXING:  cpu time      0.1701: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      0.5788: real time      0.5791

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.4187906E-04  (-0.4531567E-05)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9952882 magnetization 

 Broyden mixing:
  rms(total) = 0.52881E-03    rms(broyden)= 0.52864E-03
  rms(prec ) = 0.11178E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0126
  1.0255  2.5061  2.5061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.82543053
  -Hartree energ DENC   =       -93.13073037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.87609688
  PAW double counting   =        75.07534201      -90.84381342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.16666354
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.72805552 eV

  energy without entropy =       -2.72805552  energy(sigma->0) =       -2.72805552


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1932: real time      0.1932
    MIXING:  cpu time      0.1712: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      0.5851: real time      0.5853

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4561585E-05  (-0.1006036E-05)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9954512 magnetization 

 Broyden mixing:
  rms(total) = 0.21433E-03    rms(broyden)= 0.21285E-03
  rms(prec ) = 0.50707E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8783
  2.8174  2.8174  0.9892  0.8890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.82543053
  -Hartree energ DENC   =       -93.14903410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.87724251
  PAW double counting   =        75.04178818      -90.81109665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.14867294
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.72806008 eV

  energy without entropy =       -2.72806008  energy(sigma->0) =       -2.72806008


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




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


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0684: real time      0.0684
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1938: real time      0.1939
    MIXING:  cpu time      0.1743: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      0.5954: real time      0.5956

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6084318E-05  (-0.2215983E-06)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9954830 magnetization 

 Broyden mixing:
  rms(total) = 0.16218E-03    rms(broyden)= 0.16178E-03
  rms(prec ) = 0.37270E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2595
  4.0197  0.9952  0.9952  2.8813  2.4060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.82543053
  -Hartree energ DENC   =       -93.15451885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.87763698
  PAW double counting   =        75.03352310      -90.80316543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.14325488
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.72806617 eV

  energy without entropy =       -2.72806617  energy(sigma->0) =       -2.72806617


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




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


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2054: real time      0.2055
    MIXING:  cpu time      0.1761: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      0.6021: real time      0.6023

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1621557E-04  (-0.4078283E-06)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9954748 magnetization 

 Broyden mixing:
  rms(total) = 0.97496E-04    rms(broyden)= 0.97489E-04
  rms(prec ) = 0.18983E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0975
  3.8803  2.9788  2.4146  1.0207  1.0207  1.2696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.82543053
  -Hartree energ DENC   =       -93.15666035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.87762591
  PAW double counting   =        75.02425884      -90.79426831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.14075139
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.72808238 eV

  energy without entropy =       -2.72808238  energy(sigma->0) =       -2.72808238


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0736: real time      0.0736
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1962: real time      0.1962
    MIXING:  cpu time      0.1779: real time      0.1779
    --------------------------------------------
      LOOP:  cpu time      0.6071: real time      0.6073

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.7289195E-05  (-0.4936807E-07)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9954882 magnetization 

 Broyden mixing:
  rms(total) = 0.44151E-04    rms(broyden)= 0.44083E-04
  rms(prec ) = 0.11664E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4326
  6.1676  3.4054  2.4177  1.9971  1.0242  1.0242  0.9919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.82543053
  -Hartree energ DENC   =       -93.15738563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.87765011
  PAW double counting   =        75.02999175      -90.79982931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.14022951
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.72808967 eV

  energy without entropy =       -2.72808967  energy(sigma->0) =       -2.72808967


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0934
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1931: real time      0.1931
    MIXING:  cpu time      0.1801: real time      0.1801
    --------------------------------------------
      LOOP:  cpu time      0.5873: real time      0.5875

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5436027E-05  (-0.6724376E-07)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9954840 magnetization 

 Broyden mixing:
  rms(total) = 0.25759E-04    rms(broyden)= 0.25758E-04
  rms(prec ) = 0.64967E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7007
  7.6576  4.0223  3.0605  2.4768  0.9929  1.0475  1.0475  1.3008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.82543053
  -Hartree energ DENC   =       -93.15827950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.87769543
  PAW double counting   =        75.03041763      -90.80026489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.13937670
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.72809511 eV

  energy without entropy =       -2.72809511  energy(sigma->0) =       -2.72809511


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0935
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1963: real time      0.1963
    MIXING:  cpu time      0.1817: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      0.5924: real time      0.5926

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5597888E-05  (-0.3647242E-07)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9954880 magnetization 

 Broyden mixing:
  rms(total) = 0.33980E-04    rms(broyden)= 0.33976E-04
  rms(prec ) = 0.44243E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8491
  8.4538  4.8287  2.9030  2.9030  2.5113  1.0262  1.0262  0.9856  1.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.82543053
  -Hartree energ DENC   =       -93.15889956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.87774518
  PAW double counting   =        75.03216888      -90.80196055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.13886758
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.72810070 eV

  energy without entropy =       -2.72810070  energy(sigma->0) =       -2.72810070


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0935
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1936: real time      0.1937
    MIXING:  cpu time      0.1845: real time      0.1846
    --------------------------------------------
      LOOP:  cpu time      0.5925: real time      0.5926

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2585535E-05  (-0.1502325E-07)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9954884 magnetization 

 Broyden mixing:
  rms(total) = 0.18507E-04    rms(broyden)= 0.18505E-04
  rms(prec ) = 0.23218E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8651
  8.8190  5.3365  3.1841  3.1841  2.4044  1.7394  1.0151  1.0151  0.9765  0.9765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.82543053
  -Hartree energ DENC   =       -93.15821835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.87767956
  PAW double counting   =        75.02832662      -90.79821772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.13938632
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.72810329 eV

  energy without entropy =       -2.72810329  energy(sigma->0) =       -2.72810329


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2203: real time      0.2204

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.5923960E-06  (-0.2972431E-08)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9954884 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.82543053
  -Hartree energ DENC   =       -93.15799986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.87766556
  PAW double counting   =        75.02875031      -90.79863796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.13959485
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.72810388 eV

  energy without entropy =       -2.72810388  energy(sigma->0) =       -2.72810388


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.7582       2 -37.2716
 
 
 
 E-fermi :  -3.5787     XC(G=0):  -0.6470     alpha+bet : -0.1025

 val. band max:       -3.9073093595   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.2891954450   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.6181139145
 Fermi energy:        -3.5786752254

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.6625      2.00000
      2      -3.9073      2.00000
      3      -2.2892      0.00000
      4      -0.7967      0.00000
      5      -0.7967      0.00000
      6      -0.1139      0.00000
      7       0.2235      0.00000
      8       0.6088      0.00000
      9       0.8923      0.00000
     10       1.0231      0.00000
     11       1.0231      0.00000
     12       1.1821      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
-44.457   1.733  -0.000   0.022   0.000
  1.733  -7.988  -0.000   0.059   0.000
 -0.000  -0.000   0.152  -0.000  -0.000
  0.022   0.059  -0.000   0.153   0.000
  0.000   0.000  -0.000   0.000   0.152
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.007   0.000  -0.044  -0.000
 -0.007   0.572  -0.000   0.056   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.044   0.056  -0.000   0.006   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2327: real time      0.2328
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0320: real time      0.0320
    STRESS:  cpu time      0.2848: real time      0.2848
    FORHAR:  cpu time      0.0349: real time      0.0349
    MIXING:  cpu time      0.1887: 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     0.02340     0.02340     0.02340
  Ewald      -9.22773    -9.22773     8.63002    -0.00000    -0.00000     0.00000
  Hartree    25.59522    25.59522    41.96764    -0.00000    -0.00000     0.00000
  E(xc)     -15.42370   -15.42370   -15.30715    -0.00000    -0.00000     0.00000
  Local     -46.47750   -46.47750   -83.02834     0.00000     0.00000    -0.00000
  n-local   -16.60929   -16.60929   -16.96414     0.00000     0.00000    -0.00000
  augment    18.51904    18.51904    18.59983     0.00000     0.00000    -0.00000
  Kinetic    43.59821    43.59821    42.45021    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00235    -0.00235    -3.62853     0.00000     0.00000    -0.00000
  in kB      -0.00218    -0.00218    -3.36432     0.00000     0.00000    -0.00000
  external pressure =       -1.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.20 kB
  total pressure  =     -0.93 kB
  Total+kin.    -0.002      -0.002      -2.779       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.222E-08 -.194E-07 0.117E+02   -.122E-08 0.107E-07 -.643E+01   -.582E-09 0.676E-08 -.393E+01   -.196E-12 0.193E-11 -.420E-04
   -.141E-08 0.123E-07 -.741E+01   0.122E-08 -.107E-07 0.643E+01   -.723E-10 0.622E-09 -.369E+00   -.470E-13 0.472E-12 0.333E-04
 -----------------------------------------------------------------------------------------------
   0.810E-09 -.707E-08 0.430E+01   -.169E-17 0.143E-17 0.000E+00   -.655E-09 0.738E-08 -.430E+01   -.243E-12 0.241E-11 -.872E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.63332         0.000000     -0.000000      1.351215
      6.00000      6.00000      7.16644        -0.000000      0.000000     -1.351815
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000600


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.72810388 eV

  energy  without entropy=       -2.72810388  energy(sigma->0) =       -2.72810388
 d Force = 0.5601915E-01[ 0.564E-01, 0.557E-01]  d Energy = 0.5602394E-01-0.479E-05
 d Force =-0.2636313E+00[-0.268E+00,-0.259E+00]  d Ewald  =-0.2635947E+00-0.366E-04
 


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


    POTLOK:  cpu time      0.1856: real time      0.1857


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.728104  see above
  kinetic energy EKIN   =         0.344466
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2664.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383638 eV

  maximum distance moved by ions :      0.33E-02

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1369: real time      0.1370
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time      7.9800: real time      7.9840


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.0930: real time      0.0931
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1905: real time      0.1905
    MIXING:  cpu time      0.1660: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time      0.5706: real time      0.5708

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6222197E-01  (-0.6230898E-01)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9946789 magnetization 

 Broyden mixing:
  rms(total) = 0.97993E-02    rms(broyden)= 0.97886E-02
  rms(prec ) = 0.14389E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.52745678
  -Hartree energ DENC   =       -93.46707970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.88714540
  PAW double counting   =        75.02967881      -90.79956238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.20019405
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79032526 eV

  energy without entropy =       -2.79032526  energy(sigma->0) =       -2.79032526


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0809: real time      0.0809
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1882: real time      0.1883
    MIXING:  cpu time      0.1676: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      0.5951: real time      0.5953

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2091549E-03  (-0.1946275E-03)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9942522 magnetization 

 Broyden mixing:
  rms(total) = 0.55717E-02    rms(broyden)= 0.55696E-02
  rms(prec ) = 0.83546E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7292
  1.7292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.52745678
  -Hartree energ DENC   =       -93.50584320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.88758411
  PAW double counting   =        75.14186772      -90.90512111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.16829028
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79011610 eV

  energy without entropy =       -2.79011610  energy(sigma->0) =       -2.79011610


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0736: real time      0.0736
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1886: real time      0.1886
    MIXING:  cpu time      0.1687: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      0.5893: real time      0.5894

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.2085242E-03  (-0.2058316E-04)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9943681 magnetization 

 Broyden mixing:
  rms(total) = 0.16287E-02    rms(broyden)= 0.16284E-02
  rms(prec ) = 0.29237E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7186
  1.0294  2.4077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.52745678
  -Hartree energ DENC   =       -93.57817980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.89303274
  PAW double counting   =        75.23984133      -91.00321419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.10107432
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.78990758 eV

  energy without entropy =       -2.78990758  energy(sigma->0) =       -2.78990758


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0945: real time      0.0946
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1932: real time      0.1932
    MIXING:  cpu time      0.1701: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      0.5845: real time      0.5847

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.4402174E-04  (-0.4732530E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9944458 magnetization 

 Broyden mixing:
  rms(total) = 0.57834E-03    rms(broyden)= 0.57814E-03
  rms(prec ) = 0.12209E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9768
  1.0416  2.4444  2.4444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.52745678
  -Hartree energ DENC   =       -93.61777443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.89605574
  PAW double counting   =        75.26363929      -91.02777777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.06369305
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.78986356 eV

  energy without entropy =       -2.78986356  energy(sigma->0) =       -2.78986356


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




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


    POTLOK:  cpu time      0.0932: real time      0.0933
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1952: real time      0.1953
    MIXING:  cpu time      0.1714: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      0.5804: real time      0.5806

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5531548E-05  (-0.1097285E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9946148 magnetization 

 Broyden mixing:
  rms(total) = 0.21751E-03    rms(broyden)= 0.21592E-03
  rms(prec ) = 0.55527E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8638
  2.8113  2.8113  1.0283  0.8042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.52745678
  -Hartree energ DENC   =       -93.63747253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.89728332
  PAW double counting   =        75.22491341      -90.99004129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.04423867
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.78986909 eV

  energy without entropy =       -2.78986909  energy(sigma->0) =       -2.78986909


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0934
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1885: real time      0.1885
    MIXING:  cpu time      0.1738: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time      0.5825: real time      0.5826

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.6927355E-05  (-0.2344759E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9946595 magnetization 

 Broyden mixing:
  rms(total) = 0.17869E-03    rms(broyden)= 0.17819E-03
  rms(prec ) = 0.40887E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3009
  4.2537  2.8251  2.4153  1.0051  1.0051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.52745678
  -Hartree energ DENC   =       -93.64373920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.89770435
  PAW double counting   =        75.21480387      -90.98029885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.03803285
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.78987601 eV

  energy without entropy =       -2.78987601  energy(sigma->0) =       -2.78987601


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




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


    POTLOK:  cpu time      0.1291: real time      0.1292
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1954: real time      0.1955
    MIXING:  cpu time      0.2050: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time      0.6501: real time      0.6503

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1979720E-04  (-0.5449315E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9946441 magnetization 

 Broyden mixing:
  rms(total) = 0.11654E-03    rms(broyden)= 0.11653E-03
  rms(prec ) = 0.21273E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1193
  4.0430  2.9659  2.4845  1.0684  1.0684  1.0857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.52745678
  -Hartree energ DENC   =       -93.64653206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.89772787
  PAW double counting   =        75.20558437      -90.97146107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.03490159
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.78989581 eV

  energy without entropy =       -2.78989581  energy(sigma->0) =       -2.78989581


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0734: real time      0.0734
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1950
    MIXING:  cpu time      0.2067: real time      0.2068
    --------------------------------------------
      LOOP:  cpu time      0.6676: real time      0.6678

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.9035914E-05  (-0.7274093E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9946617 magnetization 

 Broyden mixing:
  rms(total) = 0.53669E-04    rms(broyden)= 0.53593E-04
  rms(prec ) = 0.12402E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4153
  6.0773  3.3891  2.3922  2.0114  1.0256  1.0256  0.9857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.52745678
  -Hartree energ DENC   =       -93.64730306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.89774522
  PAW double counting   =        75.21325365      -90.97890361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.03438372
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.78990485 eV

  energy without entropy =       -2.78990485  energy(sigma->0) =       -2.78990485


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1269: real time      0.1270
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1932: real time      0.1932
    MIXING:  cpu time      0.2091: real time      0.2097
    --------------------------------------------
      LOOP:  cpu time      0.6497: real time      0.6504

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5873344E-05  (-0.5700017E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9946591 magnetization 

 Broyden mixing:
  rms(total) = 0.31628E-04    rms(broyden)= 0.31627E-04
  rms(prec ) = 0.72252E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7133
  7.7301  4.1307  3.0022  2.4726  0.9935  1.1485  1.1144  1.1144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.52745678
  -Hartree energ DENC   =       -93.64810137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.89778763
  PAW double counting   =        75.21356789      -90.97921331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.03363823
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.78991072 eV

  energy without entropy =       -2.78991072  energy(sigma->0) =       -2.78991072


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1287: real time      0.1288
    SETDIJ:  cpu time      0.0674: real time      0.0674
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2088: real time      0.2090
    MIXING:  cpu time      0.2112: real time      0.2112
    --------------------------------------------
      LOOP:  cpu time      0.6717: real time      0.6720

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6370279E-05  (-0.4451512E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9946619 magnetization 

 Broyden mixing:
  rms(total) = 0.38206E-04    rms(broyden)= 0.38204E-04
  rms(prec ) = 0.49440E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8475
  8.4072  4.7645  2.9316  2.9316  2.5132  1.0401  1.0401  1.0037  0.9952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.52745678
  -Hartree energ DENC   =       -93.64871508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.89783711
  PAW double counting   =        75.21463000      -90.98024487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.03311092
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.78991709 eV

  energy without entropy =       -2.78991709  energy(sigma->0) =       -2.78991709


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1412: real time      0.1412
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0555: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2015: real time      0.2015
    MIXING:  cpu time      0.2131: real time      0.2133
    --------------------------------------------
      LOOP:  cpu time      0.6765: real time      0.6767

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3265993E-05  (-0.2290009E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9946611 magnetization 

 Broyden mixing:
  rms(total) = 0.31633E-04    rms(broyden)= 0.31632E-04
  rms(prec ) = 0.36622E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8480
  8.8418  5.3667  3.1634  3.1634  2.4199  1.5108  1.0365  1.0365  0.9586  0.9826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.52745678
  -Hartree energ DENC   =       -93.64784404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.89775288
  PAW double counting   =        75.20953952      -90.97529164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.03376374
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.78992036 eV

  energy without entropy =       -2.78992036  energy(sigma->0) =       -2.78992036


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0650: real time      0.0651
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2542: real time      0.2543

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.5185299E-06  (-0.2584295E-08)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9946611 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.52745678
  -Hartree energ DENC   =       -93.64770050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.89774551
  PAW double counting   =        75.21049858      -90.97623015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.03392098
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.78992088 eV

  energy without entropy =       -2.78992088  energy(sigma->0) =       -2.78992088


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.6911       2 -37.2415
 
 
 
 E-fermi :  -3.5925     XC(G=0):  -0.6398     alpha+bet : -0.1025

 val. band max:       -3.9217039166   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.2493350431   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.6723688735
 Fermi energy:        -3.5925362276

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.5953      2.00000
      2      -3.9217      2.00000
      3      -2.2493      0.00000
      4      -0.7709      0.00000
      5      -0.7709      0.00000
      6      -0.1065      0.00000
      7       0.2629      0.00000
      8       0.6160      0.00000
      9       0.8954      0.00000
     10       1.0322      0.00000
     11       1.0322      0.00000
     12       1.1874      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
-44.421   1.744  -0.000   0.023   0.000
  1.744  -8.000  -0.000   0.061   0.000
 -0.000  -0.000   0.152  -0.000  -0.000
  0.023   0.061  -0.000   0.152   0.000
  0.000   0.000  -0.000   0.000   0.152
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.006   0.000  -0.045  -0.000
 -0.006   0.577  -0.000   0.059   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.045   0.059  -0.000   0.007   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.3082: real time      0.3082
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0321: real time      0.0320
    STRESS:  cpu time      0.2852: real time      0.2852
    FORHAR:  cpu time      0.0349: real time      0.0350
    MIXING:  cpu time      0.2173: real time      0.2173
    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     0.02340     0.02340     0.02340
  Ewald      -9.22323    -9.22323     8.91900    -0.00000    -0.00000     0.00000
  Hartree    25.73097    25.73097    42.18583    -0.00000    -0.00000     0.00000
  E(xc)     -15.44482   -15.44482   -15.32735     0.00000    -0.00000     0.00000
  Local     -46.61881   -46.61881   -83.55429    -0.00000     0.00000    -0.00000
  n-local   -16.67181   -16.67181   -17.05136     0.00000     0.00000    -0.00000
  augment    18.49984    18.49984    18.58311    -0.00000     0.00000     0.00000
  Kinetic    43.70193    43.70193    42.61698     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00254    -0.00254    -3.60468    -0.00000     0.00000    -0.00000
  in kB      -0.00235    -0.00235    -3.34221    -0.00000     0.00000    -0.00000
  external pressure =       -1.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.23 kB
  total pressure  =     -0.88 kB
  Total+kin.    -0.002      -0.002      -2.648      -0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.251E-08 -.221E-07 0.121E+02   -.139E-08 0.122E-07 -.669E+01   -.886E-09 0.737E-08 -.408E+01   -.260E-12 0.248E-11 -.244E-04
   -.159E-08 0.140E-07 -.767E+01   0.139E-08 -.122E-07 0.669E+01   -.827E-10 0.719E-09 -.387E+00   -.504E-13 0.493E-12 0.327E-04
 -----------------------------------------------------------------------------------------------
   0.919E-09 -.809E-08 0.447E+01   -.169E-17 0.140E-17 0.000E+00   -.968E-09 0.809E-08 -.447E+01   -.311E-12 0.297E-11 0.836E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.63899         0.000000     -0.000000      1.368177
      6.00000      6.00000      7.12667        -0.000000      0.000000     -1.368890
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000714


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.78992088 eV

  energy  without entropy=       -2.78992088  energy(sigma->0) =       -2.78992088
 d Force = 0.6180897E-01[ 0.622E-01, 0.614E-01]  d Energy = 0.6181699E-01-0.803E-05
 d Force =-0.2980245E+00[-0.304E+00,-0.292E+00]  d Ewald  =-0.2979737E+00-0.508E-04
 


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


    POTLOK:  cpu time      0.2197: real time      0.2197


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.789921  see above
  kinetic energy EKIN   =         0.406291
  kin. lattice  EKIN_LAT=         0.000000  (temperature 3143.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383630 eV

  maximum distance moved by ions :      0.36E-02

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1655: real time      0.1655
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0124: real time      0.0125
     LOOP+:  cpu time      8.4754: real time      8.4800


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      0.1262: real time      0.1263
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0557: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2216: real time      0.2218
    MIXING:  cpu time      0.1962: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time      0.6649: real time      0.6652

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6823428E-01  (-0.7335283E-01)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9938121 magnetization 

 Broyden mixing:
  rms(total) = 0.10784E-01    rms(broyden)= 0.10772E-01
  rms(prec ) = 0.15755E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.19130802
  -Hartree energ DENC   =       -93.99318721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.90832254
  PAW double counting   =        75.21201080      -90.97773265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.10340355
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.85815464 eV

  energy without entropy =       -2.85815464  energy(sigma->0) =       -2.85815464


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0809: real time      0.0809
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2399: real time      0.2399
    MIXING:  cpu time      0.1986: real time      0.1987
    --------------------------------------------
      LOOP:  cpu time      0.7121: real time      0.7123

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2427248E-03  (-0.2344495E-03)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9931213 magnetization 

 Broyden mixing:
  rms(total) = 0.61973E-02    rms(broyden)= 0.61949E-02
  rms(prec ) = 0.92246E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7869
  1.7869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.19130802
  -Hartree energ DENC   =       -94.03861475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.90912004
  PAW double counting   =        75.34380377      -91.10154001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.06651638
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.85791191 eV

  energy without entropy =       -2.85791191  energy(sigma->0) =       -2.85791191


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




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


    POTLOK:  cpu time      0.1276: real time      0.1278
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0736: real time      0.0736
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2249: real time      0.2249
    MIXING:  cpu time      0.1976: real time      0.1979
    --------------------------------------------
      LOOP:  cpu time      0.6890: real time      0.6895

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.2603201E-03  (-0.2795056E-04)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9932922 magnetization 

 Broyden mixing:
  rms(total) = 0.16278E-02    rms(broyden)= 0.16274E-02
  rms(prec ) = 0.29685E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7103
  1.0299  2.3908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.19130802
  -Hartree energ DENC   =       -94.12453800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.91553986
  PAW double counting   =        75.46958815      -91.22736206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.98671497
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.85765159 eV

  energy without entropy =       -2.85765159  energy(sigma->0) =       -2.85765159


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2239: real time      0.2241
    MIXING:  cpu time      0.1998: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time      0.6781: real time      0.6784

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.4554926E-04  (-0.4824970E-05)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9933814 magnetization 

 Broyden mixing:
  rms(total) = 0.63260E-03    rms(broyden)= 0.63238E-03
  rms(prec ) = 0.13309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9277
  1.0459  2.3686  2.3686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.19130802
  -Hartree energ DENC   =       -94.16545933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.91866466
  PAW double counting   =        75.49378457      -91.25240193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.94802944
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.85760604 eV

  energy without entropy =       -2.85760604  energy(sigma->0) =       -2.85760604


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1277
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2204: real time      0.2204
    MIXING:  cpu time      0.2009: real time      0.2010
    --------------------------------------------
      LOOP:  cpu time      0.6701: real time      0.6702

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6433738E-05  (-0.1153735E-05)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9935519 magnetization 

 Broyden mixing:
  rms(total) = 0.22351E-03    rms(broyden)= 0.22185E-03
  rms(prec ) = 0.62242E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8681
  2.7995  2.7995  1.0432  0.8303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.19130802
  -Hartree energ DENC   =       -94.18621391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.91996425
  PAW double counting   =        75.45020975      -91.20996442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.92744358
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.85761248 eV

  energy without entropy =       -2.85761248  energy(sigma->0) =       -2.85761248


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1289: real time      0.1290
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2257: real time      0.2258
    MIXING:  cpu time      0.2025: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time      0.6839: real time      0.6841

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.8282945E-05  (-0.2696200E-06)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9936073 magnetization 

 Broyden mixing:
  rms(total) = 0.18891E-03    rms(broyden)= 0.18832E-03
  rms(prec ) = 0.44152E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2931
  4.3160  1.0127  1.0127  2.7351  2.3893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.19130802
  -Hartree energ DENC   =       -94.19394817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.92044519
  PAW double counting   =        75.43660148      -91.19680337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.91975131
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.85762076 eV

  energy without entropy =       -2.85762076  energy(sigma->0) =       -2.85762076


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2288: real time      0.2289
    MIXING:  cpu time      0.2048: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time      0.6884: real time      0.6886

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2264222E-04  (-0.6405706E-06)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9935947 magnetization 

 Broyden mixing:
  rms(total) = 0.11610E-03    rms(broyden)= 0.11610E-03
  rms(prec ) = 0.22328E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2259
  4.2540  3.2340  2.5145  1.0684  1.0684  1.2164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.19130802
  -Hartree energ DENC   =       -94.19731957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.92049281
  PAW double counting   =        75.42918246      -91.18970887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.91612567
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.85764340 eV

  energy without entropy =       -2.85764340  energy(sigma->0) =       -2.85764340


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1269
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0735: real time      0.0735
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2291: real time      0.2291
    MIXING:  cpu time      0.2068: real time      0.2069
    --------------------------------------------
      LOOP:  cpu time      0.7021: real time      0.7023

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.1302658E-04  (-0.1652695E-06)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9936115 magnetization 

 Broyden mixing:
  rms(total) = 0.75052E-04    rms(broyden)= 0.74999E-04
  rms(prec ) = 0.12929E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4362
  6.1232  3.4237  2.2768  2.2298  1.0104  1.0104  0.9794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.19130802
  -Hartree energ DENC   =       -94.19812121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.92048579
  PAW double counting   =        75.43844422      -91.19871669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.91558397
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.85765643 eV

  energy without entropy =       -2.85765643  energy(sigma->0) =       -2.85765643


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1266
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0555: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2254: real time      0.2255
    MIXING:  cpu time      0.2087: real time      0.2087
    --------------------------------------------
      LOOP:  cpu time      0.6821: real time      0.6823

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5374309E-05  (-0.2770820E-07)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9936102 magnetization 

 Broyden mixing:
  rms(total) = 0.36984E-04    rms(broyden)= 0.36980E-04
  rms(prec ) = 0.77838E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7193
  7.8198  4.1240  2.9504  2.4201  1.2926  0.9886  1.0793  1.0793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.19130802
  -Hartree energ DENC   =       -94.19880880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.92054076
  PAW double counting   =        75.43746985      -91.19775366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.91494538
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.85766180 eV

  energy without entropy =       -2.85766180  energy(sigma->0) =       -2.85766180


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0555: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2288: real time      0.2290
    MIXING:  cpu time      0.2108: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time      0.6885: real time      0.6890

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7116755E-05  (-0.5063723E-07)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9936111 magnetization 

 Broyden mixing:
  rms(total) = 0.36094E-04    rms(broyden)= 0.36093E-04
  rms(prec ) = 0.49644E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9133
  8.4152  5.0014  3.1234  3.1234  2.4327  1.0531  1.0531  0.9901  1.0273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.19130802
  -Hartree energ DENC   =       -94.19943203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.92059181
  PAW double counting   =        75.43764264      -91.19793572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.91437105
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.85766892 eV

  energy without entropy =       -2.85766892  energy(sigma->0) =       -2.85766892


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1267: real time      0.1268
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2249: real time      0.2250
    MIXING:  cpu time      0.2128: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time      0.6856: real time      0.6858

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3997669E-05  (-0.3503573E-07)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9936137 magnetization 

 Broyden mixing:
  rms(total) = 0.35416E-04    rms(broyden)= 0.35413E-04
  rms(prec ) = 0.39072E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8191
  8.8046  5.3805  3.2230  3.0425  2.4132  1.3060  1.0600  1.0600  0.9860  0.9153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.19130802
  -Hartree energ DENC   =       -94.19818454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.92047167
  PAW double counting   =        75.43220333      -91.19262907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.91536974
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.85767292 eV

  energy without entropy =       -2.85767292  energy(sigma->0) =       -2.85767292


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2551: real time      0.2552

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3249404E-06  (-0.1070605E-08)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9936137 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -9.19130802
  -Hartree energ DENC   =       -94.19830731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.92048926
  PAW double counting   =        75.43365283      -91.19405069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.91529276
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.85767324 eV

  energy without entropy =       -2.85767324  energy(sigma->0) =       -2.85767324


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.6155       2 -37.2087
 
 
 
 E-fermi :  -3.5822     XC(G=0):  -0.6323     alpha+bet : -0.1025

 val. band max:       -3.9382299657   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.2057129689   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.7325169969
 Fermi energy:        -3.5821837693

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.5194      2.00000
      2      -3.9382      2.00000
      3      -2.2057      0.00000
      4      -0.7429      0.00000
      5      -0.7429      0.00000
      6      -0.0989      0.00000
      7       0.3036      0.00000
      8       0.6239      0.00000
      9       0.8986      0.00000
     10       1.0419      0.00000
     11       1.0419      0.00000
     12       1.1914      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
-44.381   1.757  -0.000   0.024   0.000
  1.757  -8.014  -0.000   0.063   0.000
 -0.000  -0.000   0.152  -0.000  -0.000
  0.024   0.063  -0.000   0.152   0.000
  0.000   0.000  -0.000   0.000   0.152
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.006   0.000  -0.046  -0.000
 -0.006   0.584  -0.000   0.062   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.046   0.062  -0.000   0.008   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2646: real time      0.2646
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.3031: real time      0.3032
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2224: real time      0.2224
    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     0.02340     0.02340     0.02340
  Ewald      -9.21840    -9.21840     9.24548     0.00000    -0.00000     0.00000
  Hartree    25.88482    25.88482    42.42871    -0.00000    -0.00000     0.00000
  E(xc)     -15.46883   -15.46883   -15.35043     0.00000    -0.00000     0.00000
  Local     -46.77961   -46.77961   -84.14145     0.00000     0.00000    -0.00000
  n-local   -16.75100   -16.75100   -17.15981     0.00000     0.00000    -0.00000
  augment    18.47573    18.47573    18.56176     0.00000     0.00000     0.00000
  Kinetic    43.83109    43.83109    42.82273     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00280    -0.00280    -3.56960     0.00000     0.00000     0.00000
  in kB      -0.00260    -0.00260    -3.30968     0.00000     0.00000     0.00000
  external pressure =       -1.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.27 kB
  total pressure  =     -0.83 kB
  Total+kin.    -0.003      -0.003      -2.495       0.000       0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.284E-08 -.252E-07 0.126E+02   -.158E-08 0.140E-07 -.698E+01   -.622E-09 0.827E-08 -.424E+01   -.241E-12 0.251E-11 -.221E-04
   -.180E-08 0.159E-07 -.795E+01   0.158E-08 -.140E-07 0.698E+01   -.946E-10 0.829E-09 -.408E+00   -.432E-13 0.449E-12 0.287E-04
 -----------------------------------------------------------------------------------------------
   0.104E-08 -.923E-08 0.465E+01   -.169E-17 0.144E-17 0.000E+00   -.717E-09 0.910E-08 -.465E+01   -.284E-12 0.296E-11 0.662E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.64513         0.000000     -0.000000      1.383965
      6.00000      6.00000      7.08361        -0.000000      0.000000     -1.384290
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000325


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.85767324 eV

  energy  without entropy=       -2.85767324  energy(sigma->0) =       -2.85767324
 d Force = 0.6774082E-01[ 0.681E-01, 0.674E-01]  d Energy = 0.6775237E-01-0.115E-04
 d Force =-0.3362184E+00[-0.343E+00,-0.329E+00]  d Ewald  =-0.3361488E+00-0.696E-04
 


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


    POTLOK:  cpu time      0.2232: real time      0.2233


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.857673  see above
  kinetic energy EKIN   =         0.474046
  kin. lattice  EKIN_LAT=         0.000000  (temperature 3667.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383627 eV

  maximum distance moved by ions :      0.39E-02

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1648: real time      0.1648
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0126: real time      0.0126
     LOOP+:  cpu time      9.1865: real time      9.1911


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      0.1287: real time      0.1287
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0556: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2232: real time      0.2232
    MIXING:  cpu time      0.1962: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time      0.6694: real time      0.6696

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7431332E-01  (-0.8550725E-01)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9926507 magnetization 

 Broyden mixing:
  rms(total) = 0.11859E-01    rms(broyden)= 0.11847E-01
  rms(prec ) = 0.17217E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.81252234
  -Hartree energ DENC   =       -94.58343916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.93224378
  PAW double counting   =        75.43511554      -91.19551069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.99501682
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.93198624 eV

  energy without entropy =       -2.93198624  energy(sigma->0) =       -2.93198624


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0803: real time      0.0803
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2255: real time      0.2256
    MIXING:  cpu time      0.1974: real time      0.1975
    --------------------------------------------
      LOOP:  cpu time      0.6956: real time      0.6958

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2765615E-03  (-0.2846003E-03)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9917170 magnetization 

 Broyden mixing:
  rms(total) = 0.68841E-02    rms(broyden)= 0.68816E-02
  rms(prec ) = 0.10161E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8238
  1.8238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.81252234
  -Hartree energ DENC   =       -94.63664814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.93348075
  PAW double counting   =        75.59195174      -91.34272418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.95239095
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.93170968 eV

  energy without entropy =       -2.93170968  energy(sigma->0) =       -2.93170968


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0738: real time      0.0738
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2250: real time      0.2251
    MIXING:  cpu time      0.1984: real time      0.1984
    --------------------------------------------
      LOOP:  cpu time      0.6898: real time      0.6899

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.3193856E-03  (-0.3656074E-04)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9919275 magnetization 

 Broyden mixing:
  rms(total) = 0.16512E-02    rms(broyden)= 0.16508E-02
  rms(prec ) = 0.30514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6987
  1.0178  2.3795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.81252234
  -Hartree energ DENC   =       -94.73753519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.94102842
  PAW double counting   =        75.74914903      -91.49987126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.85878240
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.93139029 eV

  energy without entropy =       -2.93139029  energy(sigma->0) =       -2.93139029


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2237: real time      0.2237
    MIXING:  cpu time      0.2005: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time      0.6785: real time      0.6787

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.4820873E-04  (-0.4993694E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9920361 magnetization 

 Broyden mixing:
  rms(total) = 0.69366E-03    rms(broyden)= 0.69338E-03
  rms(prec ) = 0.14526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9432
  1.0376  2.3960  2.3960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.81252234
  -Hartree energ DENC   =       -94.78004256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.94424900
  PAW double counting   =        75.77495803      -91.52657209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.81855557
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.93134208 eV

  energy without entropy =       -2.93134208  energy(sigma->0) =       -2.93134208


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1276
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2202: real time      0.2203
    MIXING:  cpu time      0.2012: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time      0.6693: real time      0.6695

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7058509E-05  (-0.1364972E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9922188 magnetization 

 Broyden mixing:
  rms(total) = 0.23652E-03    rms(broyden)= 0.23465E-03
  rms(prec ) = 0.66933E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8669
  2.7846  2.7846  0.8551  1.0435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.81252234
  -Hartree energ DENC   =       -94.80339335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.94570449
  PAW double counting   =        75.72310743      -91.47609588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.79529293
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.93134914 eV

  energy without entropy =       -2.93134914  energy(sigma->0) =       -2.93134914


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0686: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2195: real time      0.2195
    MIXING:  cpu time      0.2052: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time      0.6874: real time      0.6875

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1027818E-04  (-0.3091029E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9922807 magnetization 

 Broyden mixing:
  rms(total) = 0.20052E-03    rms(broyden)= 0.19986E-03
  rms(prec ) = 0.47448E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3049
  4.3844  1.0211  1.0211  2.7399  2.3582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.81252234
  -Hartree energ DENC   =       -94.81148611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.94618012
  PAW double counting   =        75.70901819      -91.46246376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.78722896
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.93135942 eV

  energy without entropy =       -2.93135942  energy(sigma->0) =       -2.93135942


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1415: real time      0.1416
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2420: real time      0.2420
    MIXING:  cpu time      0.2045: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time      0.7088: real time      0.7090

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2549460E-04  (-0.7636449E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9922675 magnetization 

 Broyden mixing:
  rms(total) = 0.12429E-03    rms(broyden)= 0.12428E-03
  rms(prec ) = 0.23875E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2192
  4.3040  3.1787  2.5209  1.0490  1.1313  1.1313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.81252234
  -Hartree energ DENC   =       -94.81512353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.94622416
  PAW double counting   =        75.70235803      -91.45608337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.78338131
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.93138491 eV

  energy without entropy =       -2.93138491  energy(sigma->0) =       -2.93138491


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1264: real time      0.1265
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0735: real time      0.0735
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2291: real time      0.2293
    MIXING:  cpu time      0.2060: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time      0.7000: real time      0.7004

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.1563432E-04  (-0.1850919E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9922858 magnetization 

 Broyden mixing:
  rms(total) = 0.90516E-04    rms(broyden)= 0.90464E-04
  rms(prec ) = 0.14739E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4305
  6.1176  3.4506  2.3559  2.1278  1.0053  1.0053  0.9508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.81252234
  -Hartree energ DENC   =       -94.81595036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.94621224
  PAW double counting   =        75.71315374      -91.46660459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.78283269
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.93140055 eV

  energy without entropy =       -2.93140055  energy(sigma->0) =       -2.93140055


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1264: real time      0.1265
    SETDIJ:  cpu time      0.0650: real time      0.0651
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2251: real time      0.2251
    MIXING:  cpu time      0.2088: real time      0.2089
    --------------------------------------------
      LOOP:  cpu time      0.6809: real time      0.6810

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6233077E-05  (-0.3280383E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9922859 magnetization 

 Broyden mixing:
  rms(total) = 0.47002E-04    rms(broyden)= 0.46995E-04
  rms(prec ) = 0.88626E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6960
  7.7693  4.0690  2.9254  2.4140  0.9833  1.1899  1.1086  1.1086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.81252234
  -Hartree energ DENC   =       -94.81656567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.94625906
  PAW double counting   =        75.71173230      -91.46520029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.78225328
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.93140678 eV

  energy without entropy =       -2.93140678  energy(sigma->0) =       -2.93140678


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2292: real time      0.2292
    MIXING:  cpu time      0.2106: real time      0.2106
    --------------------------------------------
      LOOP:  cpu time      0.6880: real time      0.6881

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8457019E-05  (-0.6445650E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9922855 magnetization 

 Broyden mixing:
  rms(total) = 0.38262E-04    rms(broyden)= 0.38261E-04
  rms(prec ) = 0.53608E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9243
  8.4736  5.0239  3.1444  3.1444  2.4103  0.9877  1.0241  1.0553  1.0553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.81252234
  -Hartree energ DENC   =       -94.81721951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.94631853
  PAW double counting   =        75.71095788      -91.46446026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.78163300
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.93141524 eV

  energy without entropy =       -2.93141524  energy(sigma->0) =       -2.93141524


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1269
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2251: real time      0.2252
    MIXING:  cpu time      0.2133: real time      0.2134
    --------------------------------------------
      LOOP:  cpu time      0.6855: real time      0.6858

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4702896E-05  (-0.4387289E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9922879 magnetization 

 Broyden mixing:
  rms(total) = 0.40396E-04    rms(broyden)= 0.40394E-04
  rms(prec ) = 0.45192E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7994
  8.7822  5.3141  3.1284  3.0366  2.4108  1.2695  1.0686  1.0686  0.9798  0.9357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.81252234
  -Hartree energ DENC   =       -94.81579406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.94618294
  PAW double counting   =        75.70535394      -91.45898334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.78280053
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.93141994 eV

  energy without entropy =       -2.93141994  energy(sigma->0) =       -2.93141994


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




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1273
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2541: real time      0.2542

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3437368E-06  (-0.1379453E-08)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9922879 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.81252234
  -Hartree energ DENC   =       -94.81596857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.94620236
  PAW double counting   =        75.70710056      -91.46069957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.78267616
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.93142029 eV

  energy without entropy =       -2.93142029  energy(sigma->0) =       -2.93142029


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.5306       2 -37.1733
 
 
 
 E-fermi :  -3.5707     XC(G=0):  -0.6242     alpha+bet : -0.1025

 val. band max:       -3.9571354004   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.1583044797   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.7988309207
 Fermi energy:        -3.5706711996

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.4342      2.00000
      2      -3.9571      2.00000
      3      -2.1583      0.00000
      4      -0.7128      0.00000
      5      -0.7128      0.00000
      6      -0.0909      0.00000
      7       0.3450      0.00000
      8       0.6325      0.00000
      9       0.9019      0.00000
     10       1.0523      0.00000
     11       1.0523      0.00000
     12       1.1957      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
-44.336   1.772  -0.000   0.024   0.000
  1.772  -8.030  -0.000   0.065   0.000
 -0.000  -0.000   0.151  -0.000   0.000
  0.024   0.065  -0.000   0.152   0.000
  0.000   0.000   0.000   0.000   0.151
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.006   0.000  -0.048  -0.000
 -0.006   0.592  -0.000   0.066   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.048   0.066  -0.000   0.008   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.3051: real time      0.3051
    FORLOC:  cpu time      0.0262: real time      0.0263
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.2851: real time      0.2851
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2269: real time      0.2270
    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     0.02340     0.02340     0.02340
  Ewald      -9.21323    -9.21323     9.61393    -0.00000    -0.00000     0.00000
  Hartree    26.05890    26.05890    42.69820     0.00000    -0.00000     0.00000
  E(xc)     -15.49610   -15.49610   -15.37674     0.00000    -0.00000     0.00000
  Local     -46.96233   -46.96233   -84.79510    -0.00000     0.00000    -0.00000
  n-local   -16.85084   -16.85084   -17.29441     0.00000     0.00000    -0.00000
  augment    18.44558    18.44558    18.53469    -0.00000    -0.00000    -0.00000
  Kinetic    43.99146    43.99146    43.07623    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00316    -0.00316    -3.51979    -0.00000     0.00000    -0.00000
  in kB      -0.00293    -0.00293    -3.26350    -0.00000     0.00000    -0.00000
  external pressure =       -1.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.32 kB
  total pressure  =     -0.77 kB
  Total+kin.    -0.003      -0.003      -2.318      -0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.321E-08 -.286E-07 0.131E+02   -.179E-08 0.160E-07 -.731E+01   -.107E-08 0.934E-08 -.442E+01   -.281E-12 0.301E-11 -.172E-04
   -.203E-08 0.181E-07 -.828E+01   0.179E-08 -.160E-07 0.731E+01   -.107E-09 0.953E-09 -.432E+00   -.401E-13 0.463E-12 0.229E-04
 -----------------------------------------------------------------------------------------------
   0.118E-08 -.105E-07 0.485E+01   -.172E-17 0.139E-17 0.000E+00   -.118E-08 0.103E-07 -.485E+01   -.321E-12 0.347E-11 0.572E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.65175         0.000000     -0.000000      1.396767
      6.00000      6.00000      7.03720        -0.000000      0.000000     -1.396481
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000286


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.93142029 eV

  energy  without entropy=       -2.93142029  energy(sigma->0) =       -2.93142029
 d Force = 0.7372752E-01[ 0.741E-01, 0.734E-01]  d Energy = 0.7374704E-01-0.195E-04
 d Force =-0.3788805E+00[-0.388E+00,-0.370E+00]  d Ewald  =-0.3787857E+00-0.948E-04
 


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


    POTLOK:  cpu time      0.2271: real time      0.2271


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.931420  see above
  kinetic energy EKIN   =         0.547786
  kin. lattice  EKIN_LAT=         0.000000  (temperature 4237.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383635 eV

  maximum distance moved by ions :      0.41E-02

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1371: real time      0.1372
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time      9.1956: real time      9.2000


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      0.1290: real time      0.1292
    SETDIJ:  cpu time      0.0648: real time      0.0649
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2227: real time      0.2228
    MIXING:  cpu time      0.1960: real time      0.1960
    --------------------------------------------
      LOOP:  cpu time      0.6681: real time      0.6684

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8031997E-01  (-0.9880925E-01)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9911381 magnetization 

 Broyden mixing:
  rms(total) = 0.13006E-01    rms(broyden)= 0.12995E-01
  rms(prec ) = 0.18743E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.38585995
  -Hartree energ DENC   =       -95.24458644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.95923810
  PAW double counting   =        75.70842502      -91.46203371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.87406636
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.01173991 eV

  energy without entropy =       -3.01173991  energy(sigma->0) =       -3.01173991


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1269: real time      0.1270
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0820: real time      0.0821
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2531: real time      0.2533
    MIXING:  cpu time      0.2392: real time      0.2392
    --------------------------------------------
      LOOP:  cpu time      0.7655: real time      0.7658

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3123881E-03  (-0.3424453E-03)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9899703 magnetization 

 Broyden mixing:
  rms(total) = 0.76405E-02    rms(broyden)= 0.76379E-02
  rms(prec ) = 0.11170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8683
  1.8683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.38585995
  -Hartree energ DENC   =       -95.30698201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.96106782
  PAW double counting   =        75.89455042      -91.63688930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.82445794
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.01142752 eV

  energy without entropy =       -3.01142752  energy(sigma->0) =       -3.01142752


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1298: real time      0.1299
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0745: real time      0.0745
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2282: real time      0.2282
    MIXING:  cpu time      0.2137: real time      0.2137
    --------------------------------------------
      LOOP:  cpu time      0.7111: real time      0.7113

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.3896885E-03  (-0.4729122E-04)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9902162 magnetization 

 Broyden mixing:
  rms(total) = 0.16417E-02    rms(broyden)= 0.16413E-02
  rms(prec ) = 0.30959E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6878
  1.0031  2.3725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.38585995
  -Hartree energ DENC   =       -95.42542359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.96995075
  PAW double counting   =        76.09127726      -91.83322753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.71489822
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.01103783 eV

  energy without entropy =       -3.01103783  energy(sigma->0) =       -3.01103783


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1297: real time      0.1298
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0626: real time      0.0626
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2355: real time      0.2356
    MIXING:  cpu time      0.1994: real time      0.1994
    --------------------------------------------
      LOOP:  cpu time      0.6916: real time      0.6917

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.4916926E-04  (-0.5024985E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9903498 magnetization 

 Broyden mixing:
  rms(total) = 0.76099E-03    rms(broyden)= 0.76065E-03
  rms(prec ) = 0.15820E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9924
  1.0282  2.4746  2.4746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.38585995
  -Hartree energ DENC   =       -95.46869735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.97318671
  PAW double counting   =        76.11844777      -91.86123479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.67397450
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.01098866 eV

  energy without entropy =       -3.01098866  energy(sigma->0) =       -3.01098866


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1357: real time      0.1359
    SETDIJ:  cpu time      0.0752: real time      0.0752
     EDDAV:  cpu time      0.0567: real time      0.0567
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2511: real time      0.2511
    MIXING:  cpu time      0.2303: real time      0.2304
    --------------------------------------------
      LOOP:  cpu time      0.7490: real time      0.7494

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7498290E-05  (-0.1690386E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9905511 magnetization 

 Broyden mixing:
  rms(total) = 0.25371E-03    rms(broyden)= 0.25155E-03
  rms(prec ) = 0.69979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8709
  2.7766  2.7766  0.8911  1.0392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.38585995
  -Hartree energ DENC   =       -95.49548573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.97482411
  PAW double counting   =        76.05445643      -91.79893356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.64714091
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.01099616 eV

  energy without entropy =       -3.01099616  energy(sigma->0) =       -3.01099616


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1313: real time      0.1313
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0703: real time      0.0703
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2420: real time      0.2421
    MIXING:  cpu time      0.2031: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time      0.7112: real time      0.7116

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1313341E-04  (-0.3655306E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9906153 magnetization 

 Broyden mixing:
  rms(total) = 0.21116E-03    rms(broyden)= 0.21045E-03
  rms(prec ) = 0.50422E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3322
  4.4673  1.0269  1.0269  2.7894  2.3503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.38585995
  -Hartree energ DENC   =       -95.50339484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.97527198
  PAW double counting   =        76.04304854      -91.78793214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.63928633
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.01100929 eV

  energy without entropy =       -3.01100929  energy(sigma->0) =       -3.01100929


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1311: real time      0.1312
    SETDIJ:  cpu time      0.0644: real time      0.0645
     EDDAV:  cpu time      0.0624: real time      0.0624
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2308: real time      0.2308
    MIXING:  cpu time      0.2108: real time      0.2109
    --------------------------------------------
      LOOP:  cpu time      0.6996: real time      0.6998

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2855637E-04  (-0.9000718E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9906011 magnetization 

 Broyden mixing:
  rms(total) = 0.13180E-03    rms(broyden)= 0.13179E-03
  rms(prec ) = 0.25269E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1710
  4.3022  2.9921  2.5146  1.0296  1.0938  1.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.38585995
  -Hartree energ DENC   =       -95.50696708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.97528628
  PAW double counting   =        76.03727222      -91.78239309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.63551969
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.01103785 eV

  energy without entropy =       -3.01103785  energy(sigma->0) =       -3.01103785


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1295: real time      0.1297
    SETDIJ:  cpu time      0.0641: real time      0.0642
     EDDAV:  cpu time      0.0737: real time      0.0737
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2236: real time      0.2236
    MIXING:  cpu time      0.2128: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time      0.7038: real time      0.7041

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.1720922E-04  (-0.1520044E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9906215 magnetization 

 Broyden mixing:
  rms(total) = 0.93072E-04    rms(broyden)= 0.93009E-04
  rms(prec ) = 0.16264E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4250
  6.1164  3.4356  2.3792  2.1083  1.0090  1.0090  0.9176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.38585995
  -Hartree energ DENC   =       -95.50805872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.97530144
  PAW double counting   =        76.04819242      -91.79304973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.63472397
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.01105506 eV

  energy without entropy =       -3.01105506  energy(sigma->0) =       -3.01105506


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1294: real time      0.1295
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0557: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2251: real time      0.2253
    MIXING:  cpu time      0.2155: real time      0.2155
    --------------------------------------------
      LOOP:  cpu time      0.6897: real time      0.6901

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8452116E-05  (-0.5714304E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9906225 magnetization 

 Broyden mixing:
  rms(total) = 0.54933E-04    rms(broyden)= 0.54924E-04
  rms(prec ) = 0.98545E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6867
  7.7398  4.0650  2.9252  2.4173  0.9827  1.0997  1.1319  1.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.38585995
  -Hartree energ DENC   =       -95.50849338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.97531887
  PAW double counting   =        76.04711550      -91.79197453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.63431346
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.01106351 eV

  energy without entropy =       -3.01106351  energy(sigma->0) =       -3.01106351


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1303: real time      0.1304
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0557: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2257: real time      0.2257
    MIXING:  cpu time      0.2151: real time      0.2152
    --------------------------------------------
      LOOP:  cpu time      0.6922: real time      0.6924

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9979636E-05  (-0.7760963E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9906225 magnetization 

 Broyden mixing:
  rms(total) = 0.40932E-04    rms(broyden)= 0.40931E-04
  rms(prec ) = 0.57443E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9340
  8.5741  4.9814  3.1679  3.1679  2.4123  0.9863  1.0186  1.0486  1.0486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.38585995
  -Hartree energ DENC   =       -95.50901808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.97536926
  PAW double counting   =        76.04567971      -91.79058131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.63380656
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.01107349 eV

  energy without entropy =       -3.01107349  energy(sigma->0) =       -3.01107349


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1355: real time      0.1356
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0561: real time      0.0561
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2304: real time      0.2305
    MIXING:  cpu time      0.2116: real time      0.2116
    --------------------------------------------
      LOOP:  cpu time      0.6987: real time      0.6989

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5612363E-05  (-0.5462220E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9906220 magnetization 

 Broyden mixing:
  rms(total) = 0.49811E-04    rms(broyden)= 0.49810E-04
  rms(prec ) = 0.57539E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8046
  8.8186  5.3014  3.0674  3.0674  2.4069  1.3380  1.0598  1.0598  0.9486  0.9780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.38585995
  -Hartree energ DENC   =       -95.50752138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.97523403
  PAW double counting   =        76.03991754      -91.78495712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.63503566
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.01107910 eV

  energy without entropy =       -3.01107910  energy(sigma->0) =       -3.01107910


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




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1271
    SETDIJ:  cpu time      0.0643: real time      0.0644
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2531: real time      0.2532

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4245107E-06  (-0.2718370E-08)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9906220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -8.38585995
  -Hartree energ DENC   =       -95.50768598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.97524822
  PAW double counting   =        76.04190288      -91.78690544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.63492270
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.01107953 eV

  energy without entropy =       -3.01107953  energy(sigma->0) =       -3.01107953


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4356       2 -37.1352
 
 
 
 E-fermi :  -3.7288     XC(G=0):  -0.6150     alpha+bet : -0.1025

 val. band max:       -3.9786675650   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.1071468430   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.8715207220
 Fermi energy:        -3.7287673561

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.3388      2.00000
      2      -3.9787      2.00000
      3      -2.1071      0.00000
      4      -0.6805      0.00000
      5      -0.6805      0.00000
      6      -0.0819      0.00000
      7       0.3860      0.00000
      8       0.6421      0.00000
      9       0.9054      0.00000
     10       1.0638      0.00000
     11       1.0638      0.00000
     12       1.2014      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
-44.285   1.789  -0.000   0.025   0.000
  1.789  -8.048  -0.000   0.067   0.000
 -0.000  -0.000   0.150  -0.000   0.000
  0.025   0.067  -0.000   0.151   0.000
  0.000   0.000   0.000   0.000   0.150
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.006   0.000  -0.049  -0.000
 -0.006   0.603  -0.000   0.070   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.049   0.070  -0.000   0.009   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2631: real time      0.2631
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0319: real time      0.0319
    STRESS:  cpu time      0.2843: real time      0.2849
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2166: real time      0.2167
    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     0.02340     0.02340     0.02340
  Ewald      -9.20774    -9.20774    10.02961    -0.00000    -0.00000     0.00000
  Hartree    26.25565    26.25565    42.99641     0.00000    -0.00000     0.00000
  E(xc)     -15.52704   -15.52704   -15.40671    -0.00000    -0.00000     0.00000
  Local     -47.16976   -47.16976   -85.52119    -0.00000     0.00000    -0.00000
  n-local   -16.97598   -16.97598   -17.46108     0.00000     0.00000    -0.00000
  augment    18.40811    18.40811    18.50056     0.00000     0.00000     0.00000
  Kinetic    44.18979    44.18979    43.38792     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00357    -0.00357    -3.45106     0.00000     0.00000    -0.00000
  in kB      -0.00331    -0.00331    -3.19977     0.00000     0.00000    -0.00000
  external pressure =       -1.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.36 kB
  total pressure  =     -0.71 kB
  Total+kin.    -0.003      -0.003      -2.112       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.363E-08 -.325E-07 0.137E+02   -.204E-08 0.183E-07 -.770E+01   -.152E-08 0.113E-07 -.462E+01   -.358E-12 0.305E-11 0.704E-05
   -.229E-08 0.205E-07 -.864E+01   0.204E-08 -.183E-07 0.770E+01   -.123E-09 0.110E-08 -.458E+00   -.590E-13 0.493E-12 0.258E-04
 -----------------------------------------------------------------------------------------------
   0.134E-08 -.120E-07 0.508E+01   -.180E-17 0.142E-17 0.000E+00   -.165E-08 0.124E-07 -.508E+01   -.417E-12 0.354E-11 0.328E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.65886         0.000000     -0.000000      1.403764
      6.00000      6.00000      6.98742        -0.000000      0.000000     -1.403531
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000233


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.01107953 eV

  energy  without entropy=       -3.01107953  energy(sigma->0) =       -3.01107953
 d Force = 0.7962843E-01[ 0.798E-01, 0.794E-01]  d Energy = 0.7965924E-01-0.308E-04
 d Force =-0.4267907E+00[-0.438E+00,-0.416E+00]  d Ewald  =-0.4266624E+00-0.128E-03
 


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


    POTLOK:  cpu time      0.2177: real time      0.2178


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.011080  see above
  kinetic energy EKIN   =         0.627421
  kin. lattice  EKIN_LAT=         0.000000  (temperature 4853.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383659 eV

  maximum distance moved by ions :      0.44E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1363: real time      0.1363
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0123: real time      0.0124
     LOOP+:  cpu time      9.3579: real time      9.3633


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      0.1290: real time      0.1291
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2216: real time      0.2216
    MIXING:  cpu time      0.1948: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time      0.6650: real time      0.6652

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8603521E-01  (-0.1132787E+00)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9891829 magnetization 

 Broyden mixing:
  rms(total) = 0.14244E-01    rms(broyden)= 0.14234E-01
  rms(prec ) = 0.20331E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -95.98402512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.98966762
  PAW double counting   =        76.04292079      -91.78794219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.73970593
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09711431 eV

  energy without entropy =       -3.09711431  energy(sigma->0) =       -3.09711431


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1271
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0802: real time      0.0802
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2229: real time      0.2229
    MIXING:  cpu time      0.1962: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time      0.6905: real time      0.6906

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3412220E-03  (-0.4146641E-03)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9878146 magnetization 

 Broyden mixing:
  rms(total) = 0.84831E-02    rms(broyden)= 0.84803E-02
  rms(prec ) = 0.12274E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9037
  1.9037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -96.05671195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.99220573
  PAW double counting   =        76.26458170      -91.99652789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.68229119
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09677309 eV

  energy without entropy =       -3.09677309  energy(sigma->0) =       -3.09677309


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0735: real time      0.0735
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2237: real time      0.2238
    MIXING:  cpu time      0.1969: real time      0.1969
    --------------------------------------------
      LOOP:  cpu time      0.6857: real time      0.6858

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.4700182E-03  (-0.5982875E-04)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9880654 magnetization 

 Broyden mixing:
  rms(total) = 0.16419E-02    rms(broyden)= 0.16415E-02
  rms(prec ) = 0.31642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6782
  0.9848  2.3716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -96.19523474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.00268590
  PAW double counting   =        76.50855802      -92.23961762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.55466514
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09630307 eV

  energy without entropy =       -3.09630307  energy(sigma->0) =       -3.09630307


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0644: real time      0.0643
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2213: real time      0.2214
    MIXING:  cpu time      0.1990: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time      0.6735: real time      0.6737

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.5032604E-04  (-0.5157952E-05)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9882334 magnetization 

 Broyden mixing:
  rms(total) = 0.83703E-03    rms(broyden)= 0.83661E-03
  rms(prec ) = 0.17252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0581
  1.0168  2.5788  2.5788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -96.23943054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.00592127
  PAW double counting   =        76.53899732      -92.27073820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.51297311
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09625274 eV

  energy without entropy =       -3.09625274  energy(sigma->0) =       -3.09625274


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0553: real time      0.0553
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2184: real time      0.2184
    MIXING:  cpu time      0.1997: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time      0.6650: real time      0.6651

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6779880E-05  (-0.2218431E-05)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9884801 magnetization 

 Broyden mixing:
  rms(total) = 0.31063E-03    rms(broyden)= 0.30807E-03
  rms(prec ) = 0.73204E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8921
  2.7702  2.7702  1.0141  1.0141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -96.27007576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.00768015
  PAW double counting   =        76.45908422      -92.19281834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.48210030
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09625952 eV

  energy without entropy =       -3.09625952  energy(sigma->0) =       -3.09625952


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1294
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0684: real time      0.0684
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2184: real time      0.2188
    MIXING:  cpu time      0.2041: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time      0.6845: real time      0.6851

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1782620E-04  (-0.4976821E-06)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9885313 magnetization 

 Broyden mixing:
  rms(total) = 0.21702E-03    rms(broyden)= 0.21631E-03
  rms(prec ) = 0.53054E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2290
  4.0297  1.0060  1.0060  2.7488  2.3543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -96.27755752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.00814082
  PAW double counting   =        76.45391932      -92.18798868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.47476180
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09627735 eV

  energy without entropy =       -3.09627735  energy(sigma->0) =       -3.09627735


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2217: real time      0.2218
    MIXING:  cpu time      0.2038: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time      0.6791: real time      0.6793

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2916904E-04  (-0.7870468E-06)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9885163 magnetization 

 Broyden mixing:
  rms(total) = 0.13490E-03    rms(broyden)= 0.13489E-03
  rms(prec ) = 0.29089E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1936
  3.5067  3.5067  2.4990  1.0390  1.0390  1.5712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -96.28076089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.00814437
  PAW double counting   =        76.44901329      -92.18331261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.47136119
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09630652 eV

  energy without entropy =       -3.09630652  energy(sigma->0) =       -3.09630652


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1270
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0672: real time      0.0672
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2275: real time      0.2275
    MIXING:  cpu time      0.2044: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time      0.6906: real time      0.6907

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2427353E-04  (-0.2783676E-06)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9885459 magnetization 

 Broyden mixing:
  rms(total) = 0.11459E-03    rms(broyden)= 0.11450E-03
  rms(prec ) = 0.18416E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3374
  5.9328  3.2225  2.3549  1.9340  0.9785  0.9785  0.9609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -96.28176434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.00807654
  PAW double counting   =        76.45914939      -92.19314396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.47061892
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09633079 eV

  energy without entropy =       -3.09633079  energy(sigma->0) =       -3.09633079


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1263: real time      0.1264
    SETDIJ:  cpu time      0.0643: real time      0.0644
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2189: real time      0.2189
    MIXING:  cpu time      0.2081: real time      0.2081
    --------------------------------------------
      LOOP:  cpu time      0.6795: real time      0.6796

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.5069823E-05  (-0.3094575E-07)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9885471 magnetization 

 Broyden mixing:
  rms(total) = 0.61954E-04    rms(broyden)= 0.61935E-04
  rms(prec ) = 0.12081E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6579
  7.6479  4.0294  2.7464  2.3640  0.9950  1.1361  1.1724  1.1724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -96.28200251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.00809269
  PAW double counting   =        76.45578781      -92.18985682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.47032755
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09633586 eV

  energy without entropy =       -3.09633586  energy(sigma->0) =       -3.09633586


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1286: real time      0.1287
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2220: real time      0.2220
    MIXING:  cpu time      0.2096: real time      0.2096
    --------------------------------------------
      LOOP:  cpu time      0.6800: real time      0.6801

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1393805E-04  (-0.1246781E-06)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9885384 magnetization 

 Broyden mixing:
  rms(total) = 0.31396E-04    rms(broyden)= 0.31385E-04
  rms(prec ) = 0.56269E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7001
  8.0325  4.4576  2.8749  2.6046  2.0989  1.0036  1.0036  1.1126  1.1126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -96.28245678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.00813952
  PAW double counting   =        76.45511183      -92.18924138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.46987352
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09634980 eV

  energy without entropy =       -3.09634980  energy(sigma->0) =       -3.09634980


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




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1273
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2189: real time      0.2189
    MIXING:  cpu time      0.2120: real time      0.2120
    --------------------------------------------
      LOOP:  cpu time      0.6781: real time      0.6782

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6698423E-05  (-0.5123245E-07)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9885429 magnetization 

 Broyden mixing:
  rms(total) = 0.23492E-04    rms(broyden)= 0.23488E-04
  rms(prec ) = 0.34181E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7842
  8.7939  5.2225  3.0969  2.9307  2.3861  1.2371  1.1062  1.1062  0.9811  0.9811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -96.28173194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.00808068
  PAW double counting   =        76.45225194      -92.18643597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.47049172
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09635650 eV

  energy without entropy =       -3.09635650  energy(sigma->0) =       -3.09635650


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




--------------------------------------- Iteration     18(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1274
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0684: real time      0.0685
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2232: real time      0.2232
    MIXING:  cpu time      0.2149: real time      0.2149
    --------------------------------------------
      LOOP:  cpu time      0.6980: real time      0.6983

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1199356E-05  (-0.6512341E-08)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9885479 magnetization 

 Broyden mixing:
  rms(total) = 0.96740E-05    rms(broyden)= 0.96353E-05
  rms(prec ) = 0.15966E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9062
  9.2872  6.2021  3.7516  2.9238  2.4719  1.9336  1.1643  1.1643  0.9889  1.0191
  1.0619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -96.28144891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.00805123
  PAW double counting   =        76.45305203      -92.18721772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.47076483
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09635770 eV

  energy without entropy =       -3.09635770  energy(sigma->0) =       -3.09635770


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




--------------------------------------- Iteration     18(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0622: real time      0.0622
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2536: real time      0.2536

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.7796610E-06  (-0.5217046E-08)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9885479 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.90517293
  -Hartree energ DENC   =       -96.28139311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.00805282
  PAW double counting   =        76.45303685      -92.18723524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.47079030
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.09635848 eV

  energy without entropy =       -3.09635848  energy(sigma->0) =       -3.09635848


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.3296       2 -37.0945
 
 
 
 E-fermi :  -3.6996     XC(G=0):  -0.6041     alpha+bet : -0.1025

 val. band max:       -4.0030826292   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -2.0524624941   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      1.9506201350
 Fermi energy:        -3.6995696325

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.2323      2.00000
      2      -4.0031      2.00000
      3      -2.0525      0.00000
      4      -0.6463      0.00000
      5      -0.6463      0.00000
      6      -0.0719      0.00000
      7       0.4238      0.00000
      8       0.6508      0.00000
      9       0.9072      0.00000
     10       1.0767      0.00000
     11       1.0767      0.00000
     12       1.2228      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
-44.229   1.807  -0.000   0.026   0.000
  1.807  -8.069  -0.000   0.069   0.000
 -0.000  -0.000   0.149  -0.000  -0.000
  0.026   0.069  -0.000   0.150   0.000
  0.000   0.000  -0.000   0.000   0.149
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.005   0.000  -0.051  -0.000
 -0.005   0.616  -0.000   0.075   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.051   0.075  -0.000   0.010   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2795: real time      0.2798
    FORLOC:  cpu time      0.0268: real time      0.0268
    FORNL :  cpu time      0.0326: real time      0.0326
    STRESS:  cpu time      0.2992: real time      0.2993
    FORHAR:  cpu time      0.0354: real time      0.0355
    MIXING:  cpu time      0.2229: real time      0.2229
    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     0.02340     0.02340     0.02340
  Ewald      -9.20194    -9.20194    10.49870    -0.00000    -0.00000     0.00000
  Hartree    26.47782    26.47782    43.32562    -0.00000    -0.00000     0.00000
  E(xc)     -15.56214   -15.56214   -15.44083    -0.00000    -0.00000     0.00000
  Local     -47.40508   -47.40508   -86.32627    -0.00000     0.00000    -0.00000
  n-local   -17.13206   -17.13206   -17.66725     0.00000     0.00000    -0.00000
  augment    18.36168    18.36168    18.45771     0.00000     0.00000     0.00000
  Kinetic    44.43425    44.43425    43.77060     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00406    -0.00406    -3.35832     0.00000     0.00000    -0.00000
  in kB      -0.00377    -0.00377    -3.11379     0.00000     0.00000    -0.00000
  external pressure =       -1.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.41 kB
  total pressure  =     -0.63 kB
  Total+kin.    -0.004      -0.004      -1.873       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.410E-08 -.370E-07 0.144E+02   -.233E-08 0.210E-07 -.814E+01   -.141E-08 0.125E-07 -.484E+01   0.422E-13 -.674E-12 0.113E-03
   -.259E-08 0.233E-07 -.905E+01   0.233E-08 -.210E-07 0.814E+01   -.141E-09 0.127E-08 -.489E+00   -.144E-13 0.353E-13 -.234E-04
 -----------------------------------------------------------------------------------------------
   0.151E-08 -.136E-07 0.533E+01   -.179E-17 0.147E-17 0.000E+00   -.155E-08 0.138E-07 -.533E+01   0.278E-13 -.639E-12 0.897E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.66644         0.000000     -0.000000      1.402920
      6.00000      6.00000      6.93426        -0.000000      0.000000     -1.402736
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000184


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.09635848 eV

  energy  without entropy=       -3.09635848  energy(sigma->0) =       -3.09635848
 d Force = 0.8523412E-01[ 0.852E-01, 0.853E-01]  d Energy = 0.8527895E-01-0.448E-04
 d Force =-0.4808600E+00[-0.494E+00,-0.467E+00]  d Ewald  =-0.4806870E+00-0.173E-03
 


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


    POTLOK:  cpu time      0.2380: real time      0.2381


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.096358  see above
  kinetic energy EKIN   =         0.712654
  kin. lattice  EKIN_LAT=         0.000000  (temperature 5513.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383704 eV

  maximum distance moved by ions :      0.47E-02

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.2062: real time      0.2064
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0140: real time      0.0140
     LOOP+:  cpu time      9.8788: real time      9.8838


--------------------------------------- Ionic step       19  -------------------------------------------




--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1295: real time      0.1296
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0567: real time      0.0568
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2579: real time      0.2579
    MIXING:  cpu time      0.2070: real time      0.2070
    --------------------------------------------
      LOOP:  cpu time      0.7160: real time      0.7163

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9115557E-01  (-0.1289253E+00)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9866286 magnetization 

 Broyden mixing:
  rms(total) = 0.15594E-01    rms(broyden)= 0.15583E-01
  rms(prec ) = 0.21943E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -96.80997813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.02394716
  PAW double counting   =        76.45290506      -92.18711270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.59116183
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18751326 eV

  energy without entropy =       -3.18751326  energy(sigma->0) =       -3.18751326


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1353: real time      0.1354
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0691: real time      0.0691
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2306: real time      0.2306
    MIXING:  cpu time      0.1963: real time      0.1963
    --------------------------------------------
      LOOP:  cpu time      0.6956: real time      0.6958

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3714158E-03  (-0.4920271E-03)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9857644 magnetization 

 Broyden mixing:
  rms(total) = 0.92342E-02    rms(broyden)= 0.92319E-02
  rms(prec ) = 0.13295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9686
  1.9686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -96.89436405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.02738686
  PAW double counting   =        76.71951072      -92.43872352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.52483904
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18714185 eV

  energy without entropy =       -3.18714185  energy(sigma->0) =       -3.18714185


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0641: real time      0.0642
     EDDAV:  cpu time      0.0734: real time      0.0734
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2214: real time      0.2215
    MIXING:  cpu time      0.1991: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time      0.6856: real time      0.6858

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.5419751E-03  (-0.7983298E-04)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9855007 magnetization 

 Broyden mixing:
  rms(total) = 0.16635E-02    rms(broyden)= 0.16630E-02
  rms(prec ) = 0.32589E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7029
  0.9966  2.4092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -97.05228109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.03918765
  PAW double counting   =        77.02304410      -92.73743332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.38300439
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18659987 eV

  energy without entropy =       -3.18659987  energy(sigma->0) =       -3.18659987


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1329: real time      0.1330
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0634: real time      0.0634
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2425: real time      0.2425
    MIXING:  cpu time      0.2002: real time      0.2002
    --------------------------------------------
      LOOP:  cpu time      0.7038: real time      0.7040

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.5394560E-04  (-0.4938412E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9856253 magnetization 

 Broyden mixing:
  rms(total) = 0.82561E-03    rms(broyden)= 0.82543E-03
  rms(prec ) = 0.18120E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9051
  1.0049  2.3552  2.3552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -97.09920483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.04260793
  PAW double counting   =        77.05202988      -92.76828203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.33758406
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18654593 eV

  energy without entropy =       -3.18654593  energy(sigma->0) =       -3.18654593


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1302: real time      0.1303
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0558: real time      0.0558
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2295: real time      0.2296
    MIXING:  cpu time      0.2050: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time      0.6847: real time      0.6848

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8801067E-05  (-0.2115132E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9858584 magnetization 

 Broyden mixing:
  rms(total) = 0.34255E-03    rms(broyden)= 0.34100E-03
  rms(prec ) = 0.84306E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9995
  3.1115  2.5275  1.0184  1.3404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -97.13129354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.04458671
  PAW double counting   =        76.96523223      -92.68643604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.30253126
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18655473 eV

  energy without entropy =       -3.18655473  energy(sigma->0) =       -3.18655473


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1328: real time      0.1329
    SETDIJ:  cpu time      0.0644: real time      0.0645
     EDDAV:  cpu time      0.0625: real time      0.0626
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2335: real time      0.2335
    MIXING:  cpu time      0.2023: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time      0.6955: real time      0.6958

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1855514E-04  (-0.8742010E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9859614 magnetization 

 Broyden mixing:
  rms(total) = 0.26641E-03    rms(broyden)= 0.26548E-03
  rms(prec ) = 0.57619E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2997
  4.1110  0.9911  0.9911  2.9837  2.4215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -97.14428765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.04541201
  PAW double counting   =        76.95630369      -92.67768641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.29020209
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18657328 eV

  energy without entropy =       -3.18657328  energy(sigma->0) =       -3.18657328


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1272
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2277: real time      0.2277
    MIXING:  cpu time      0.2061: real time      0.2062
    --------------------------------------------
      LOOP:  cpu time      0.6869: real time      0.6871

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3574883E-04  (-0.1043149E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9859250 magnetization 

 Broyden mixing:
  rms(total) = 0.20787E-03    rms(broyden)= 0.20787E-03
  rms(prec ) = 0.33921E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0226
  3.7914  2.8543  2.2675  0.9373  1.0216  1.2633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -97.14526862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.04511755
  PAW double counting   =        76.95130994      -92.67151119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.29014389
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18660903 eV

  energy without entropy =       -3.18660903  energy(sigma->0) =       -3.18660903


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1361: real time      0.1362
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0650: real time      0.0650
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2602: real time      0.2603
    MIXING:  cpu time      0.2113: real time      0.2113
    --------------------------------------------
      LOOP:  cpu time      0.7377: real time      0.7379

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1480934E-04  (-0.9601772E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9859491 magnetization 

 Broyden mixing:
  rms(total) = 0.10026E-03    rms(broyden)= 0.10017E-03
  rms(prec ) = 0.21905E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3229
  5.8623  3.2688  2.4367  1.6750  1.0289  1.0289  0.9593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -97.14519710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.04505313
  PAW double counting   =        76.95592024      -92.67638177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.28990552
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18662384 eV

  energy without entropy =       -3.18662384  energy(sigma->0) =       -3.18662384


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1379: real time      0.1381
    SETDIJ:  cpu time      0.0658: real time      0.0660
     EDDAV:  cpu time      0.0636: real time      0.0637
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2558: real time      0.2559
    MIXING:  cpu time      0.2280: real time      0.2280
    --------------------------------------------
      LOOP:  cpu time      0.7512: real time      0.7518

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1787621E-04  (-0.1814445E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9859423 magnetization 

 Broyden mixing:
  rms(total) = 0.68605E-04    rms(broyden)= 0.68603E-04
  rms(prec ) = 0.13089E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5771
  7.3649  3.8077  2.5899  2.5899  1.2311  1.1003  0.9243  1.0084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -97.14584292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.04504324
  PAW double counting   =        76.95989754      -92.68027489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.28935187
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18664172 eV

  energy without entropy =       -3.18664172  energy(sigma->0) =       -3.18664172


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




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1353: real time      0.1353
    SETDIJ:  cpu time      0.0712: real time      0.0712
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2271: real time      0.2273
    MIXING:  cpu time      0.2132: real time      0.2132
    --------------------------------------------
      LOOP:  cpu time      0.7025: real time      0.7028

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1568536E-04  (-0.1306827E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9859393 magnetization 

 Broyden mixing:
  rms(total) = 0.47226E-04    rms(broyden)= 0.47222E-04
  rms(prec ) = 0.69605E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6759
  8.2005  4.4654  3.0628  2.4156  1.7924  1.1340  1.1340  0.8848  0.9939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -97.14715080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.04518919
  PAW double counting   =        76.95963674      -92.68044386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.28777585
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18665740 eV

  energy without entropy =       -3.18665740  energy(sigma->0) =       -3.18665740


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




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1297: real time      0.1298
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0557: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2288: real time      0.2288
    MIXING:  cpu time      0.2162: real time      0.2163
    --------------------------------------------
      LOOP:  cpu time      0.6960: real time      0.6962

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7023270E-05  (-0.4416307E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9859517 magnetization 

 Broyden mixing:
  rms(total) = 0.40370E-04    rms(broyden)= 0.40329E-04
  rms(prec ) = 0.52202E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8406
  8.8569  5.3951  3.1681  3.1681  2.4013  1.4222  1.0392  1.0392  0.9436  0.9720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -97.14690101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.04516115
  PAW double counting   =        76.95985277      -92.68042496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.28823956
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18666443 eV

  energy without entropy =       -3.18666443  energy(sigma->0) =       -3.18666443


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




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1279
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2284: real time      0.2285
    MIXING:  cpu time      0.2185: real time      0.2185
    --------------------------------------------
      LOOP:  cpu time      0.7017: real time      0.7019

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2774996E-05  (-0.2483785E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9859551 magnetization 

 Broyden mixing:
  rms(total) = 0.25074E-04    rms(broyden)= 0.25059E-04
  rms(prec ) = 0.30895E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9349
  9.3675  6.0745  3.5144  2.8959  2.8548  2.3232  1.3069  1.0154  1.0154  0.9580
  0.9580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -97.14535497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.04500679
  PAW double counting   =        76.95754533      -92.67793535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.28981619
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18666720 eV

  energy without entropy =       -3.18666720  energy(sigma->0) =       -3.18666720


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




--------------------------------------- Iteration     19(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1298: real time      0.1299
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0620: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2573: real time      0.2575

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.7297810E-06  (-0.4639400E-08)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9859551 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -7.36325627
  -Hartree energ DENC   =       -97.14570856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.04506190
  PAW double counting   =        76.95691160      -92.67757894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.28924110
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.18666793 eV

  energy without entropy =       -3.18666793  energy(sigma->0) =       -3.18666793


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2119       2 -37.0512
 
 
 
 E-fermi :  -3.7064     XC(G=0):  -0.5939     alpha+bet : -0.1025

 val. band max:       -4.0305333672   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.9941394591   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.0363939080
 Fermi energy:        -3.7064490271

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.1141      2.00000
      2      -4.0305      2.00000
      3      -1.9941      0.00000
      4      -0.6103      0.00000
      5      -0.6103      0.00000
      6      -0.0620      0.00000
      7       0.4620      0.00000
      8       0.6609      0.00000
      9       0.9106      0.00000
     10       1.0897      0.00000
     11       1.0897      0.00000
     12       1.2301      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
-44.167   1.828  -0.000   0.026   0.000
  1.828  -8.091  -0.000   0.072   0.000
 -0.000  -0.000   0.148  -0.000  -0.000
  0.026   0.072  -0.000   0.150   0.000
  0.000   0.000  -0.000   0.000   0.148
 total augmentation occupancy for first ion, spin component:            1
  1.999  -0.005   0.000  -0.052  -0.000
 -0.005   0.633  -0.000   0.081   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.052   0.081  -0.000   0.012   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2610: real time      0.2612
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0320: real time      0.0320
    STRESS:  cpu time      0.2872: real time      0.2873
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2228: real time      0.2228
    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     0.02340     0.02340     0.02340
  Ewald      -9.19585    -9.19585    11.02843    -0.00000    -0.00000     0.00000
  Hartree    26.72867    26.72867    43.68820    -0.00000    -0.00000     0.00000
  E(xc)     -15.60194   -15.60194   -15.47967    -0.00000    -0.00000     0.00000
  Local     -47.67197   -47.67197   -87.21749     0.00000     0.00000    -0.00000
  n-local   -17.32639   -17.32639   -17.92276     0.00000     0.00000    -0.00000
  augment    18.30417    18.30417    18.40415     0.00000    -0.00000    -0.00000
  Kinetic    44.73527    44.73527    44.24052    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00464    -0.00464    -3.23521     0.00000     0.00000    -0.00000
  in kB      -0.00430    -0.00430    -2.99964     0.00000     0.00000    -0.00000
  external pressure =       -1.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.47 kB
  total pressure  =     -0.53 kB
  Total+kin.    -0.004      -0.004      -1.595       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.465E-08 -.421E-07 0.151E+02   -.267E-08 0.241E-07 -.865E+01   -.158E-08 0.140E-07 -.509E+01   0.608E-13 -.450E-12 0.854E-04
   -.293E-08 0.265E-07 -.951E+01   0.267E-08 -.241E-07 0.865E+01   -.163E-09 0.148E-08 -.524E+00   0.125E-13 -.980E-13 -.166E-04
 -----------------------------------------------------------------------------------------------
   0.172E-08 -.156E-07 0.562E+01   -.176E-17 0.152E-17 0.000E+00   -.175E-08 0.155E-07 -.562E+01   0.733E-13 -.548E-12 0.688E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.67451         0.000000     -0.000000      1.391260
      6.00000      6.00000      6.87772        -0.000000      0.000000     -1.390673
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000587


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.18666793 eV

  energy  without entropy=       -3.18666793  energy(sigma->0) =       -3.18666793
 d Force = 0.9024525E-01[ 0.899E-01, 0.906E-01]  d Energy = 0.9030945E-01-0.642E-04
 d Force =-0.5421493E+00[-0.559E+00,-0.526E+00]  d Ewald  =-0.5419167E+00-0.233E-03
 


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


    POTLOK:  cpu time      0.2230: real time      0.2231


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.186668  see above
  kinetic energy EKIN   =         0.802888
  kin. lattice  EKIN_LAT=         0.000000  (temperature 6211.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383780 eV

  maximum distance moved by ions :      0.50E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1381: real time      0.1381
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time     10.0717: real time     10.0768


--------------------------------------- Ionic step       20  -------------------------------------------




--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1286: real time      0.1287
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2274: real time      0.2274
    MIXING:  cpu time      0.1991: real time      0.1992
    --------------------------------------------
      LOOP:  cpu time      0.6762: real time      0.6764

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9526368E-01  (-0.1456736E+00)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9834496 magnetization 

 Broyden mixing:
  rms(total) = 0.17082E-01    rms(broyden)= 0.17068E-01
  rms(prec ) = 0.23693E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -97.73182405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.06255305
  PAW double counting   =        76.95693650      -92.67762716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.42742962
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28193088 eV

  energy without entropy =       -3.28193088  energy(sigma->0) =       -3.28193088


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1298: real time      0.1300
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2294: real time      0.2294
    MIXING:  cpu time      0.1999: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      0.6860: real time      0.6862

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.3814469E-03  (-0.5983427E-03)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9824934 magnetization 

 Broyden mixing:
  rms(total) = 0.10245E-01    rms(broyden)= 0.10241E-01
  rms(prec ) = 0.14556E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9978
  1.9978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -97.82948395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.06705153
  PAW double counting   =        77.27534252      -92.97903555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.35088437
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28154943 eV

  energy without entropy =       -3.28154943  energy(sigma->0) =       -3.28154943


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1282: real time      0.1282
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0736: real time      0.0737
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2298: real time      0.2299
    MIXING:  cpu time      0.2005: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time      0.6976: real time      0.6978

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.6430131E-03  (-0.9338692E-04)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9821727 magnetization 

 Broyden mixing:
  rms(total) = 0.17212E-02    rms(broyden)= 0.17205E-02
  rms(prec ) = 0.34117E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6870
  0.9657  2.4084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -98.01321205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.08101460
  PAW double counting   =        77.65280335      -93.34998027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.18699245
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28090642 eV

  energy without entropy =       -3.28090642  energy(sigma->0) =       -3.28090642


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1287: real time      0.1288
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2234: real time      0.2234
    MIXING:  cpu time      0.2024: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time      0.6819: real time      0.6821

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.5678175E-04  (-0.5094639E-05)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9823263 magnetization 

 Broyden mixing:
  rms(total) = 0.91402E-03    rms(broyden)= 0.91382E-03
  rms(prec ) = 0.19930E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8033
  0.9922  2.2089  2.2089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -98.06075766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.08436102
  PAW double counting   =        77.68776502      -93.38646343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.14121499
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28084964 eV

  energy without entropy =       -3.28084964  energy(sigma->0) =       -3.28084964


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1279
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2245: real time      0.2245
    MIXING:  cpu time      0.2038: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time      0.6771: real time      0.6772

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8021478E-05  (-0.2475742E-05)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9826137 magnetization 

 Broyden mixing:
  rms(total) = 0.45027E-03    rms(broyden)= 0.44851E-03
  rms(prec ) = 0.10322E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9835
  2.9021  2.5832  1.0191  1.4294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -98.09051519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.08599290
  PAW double counting   =        77.59975513      -93.30324188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.10830902
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28085766 eV

  energy without entropy =       -3.28085766  energy(sigma->0) =       -3.28085766


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1299: real time      0.1299
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0621: real time      0.0621
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2301: real time      0.2302
    MIXING:  cpu time      0.2059: real time      0.2059
    --------------------------------------------
      LOOP:  cpu time      0.6935: real time      0.6938

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1839896E-04  (-0.1415187E-05)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9827057 magnetization 

 Broyden mixing:
  rms(total) = 0.28060E-03    rms(broyden)= 0.27966E-03
  rms(prec ) = 0.62522E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0063
  3.4381  0.9650  0.9650  2.6111  2.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -98.10927372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.08726472
  PAW double counting   =        77.57673310      -93.28119736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.08986319
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28087606 eV

  energy without entropy =       -3.28087606  energy(sigma->0) =       -3.28087606


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1288: real time      0.1289
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2289: real time      0.2290
    MIXING:  cpu time      0.2065: real time      0.2066
    --------------------------------------------
      LOOP:  cpu time      0.6914: real time      0.6916

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2984745E-04  (-0.4635546E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9827011 magnetization 

 Broyden mixing:
  rms(total) = 0.16775E-03    rms(broyden)= 0.16768E-03
  rms(prec ) = 0.39624E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2201
  4.3309  3.0995  2.3589  1.5785  0.9763  0.9763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -98.11086390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.08709969
  PAW double counting   =        77.57093272      -93.27482309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.08871171
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28090590 eV

  energy without entropy =       -3.28090590  energy(sigma->0) =       -3.28090590


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1274
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2293: real time      0.2293
    MIXING:  cpu time      0.2074: real time      0.2073
    --------------------------------------------
      LOOP:  cpu time      0.6845: real time      0.6846

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3709138E-04  (-0.4662680E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9827054 magnetization 

 Broyden mixing:
  rms(total) = 0.13564E-03    rms(broyden)= 0.13563E-03
  rms(prec ) = 0.23068E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4292
  6.1707  3.3179  2.4532  1.8635  1.0008  1.0330  1.1653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -98.10896304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.08666624
  PAW double counting   =        77.58133435      -93.28436964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.09107130
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28094299 eV

  energy without entropy =       -3.28094299  energy(sigma->0) =       -3.28094299


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1284: real time      0.1285
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0618: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2227: real time      0.2228
    MIXING:  cpu time      0.2116: real time      0.2116
    --------------------------------------------
      LOOP:  cpu time      0.6897: real time      0.6900

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1897308E-04  (-0.1694451E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9826932 magnetization 

 Broyden mixing:
  rms(total) = 0.53435E-04    rms(broyden)= 0.53433E-04
  rms(prec ) = 0.11548E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6437
  7.5936  3.7890  2.6807  2.6362  1.4247  0.9700  1.0277  1.0277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -98.11150051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.08687711
  PAW double counting   =        77.58314767      -93.28648589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.08846075
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28096197 eV

  energy without entropy =       -3.28096197  energy(sigma->0) =       -3.28096197


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




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2242: real time      0.2243
    MIXING:  cpu time      0.2121: real time      0.2121
    --------------------------------------------
      LOOP:  cpu time      0.6846: real time      0.6848

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1587643E-04  (-0.1154242E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9826945 magnetization 

 Broyden mixing:
  rms(total) = 0.51447E-04    rms(broyden)= 0.51445E-04
  rms(prec ) = 0.75638E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7680
  8.4167  4.5176  2.9000  2.4036  2.4036  1.2896  1.0364  0.9808  0.9638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -98.11226904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.08698985
  PAW double counting   =        77.58191854      -93.28569209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.08738549
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28097784 eV

  energy without entropy =       -3.28097784  energy(sigma->0) =       -3.28097784


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




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1294
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2230: real time      0.2230
    MIXING:  cpu time      0.2149: real time      0.2149
    --------------------------------------------
      LOOP:  cpu time      0.6879: real time      0.6881

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7832606E-05  (-0.5454966E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9827065 magnetization 

 Broyden mixing:
  rms(total) = 0.20149E-04    rms(broyden)= 0.20070E-04
  rms(prec ) = 0.32727E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8944
  9.0168  5.4922  3.4428  3.0000  2.4013  1.4096  0.9817  0.9817  1.1090  1.1090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -98.11101603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.08685300
  PAW double counting   =        77.58244295      -93.28582473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.08890127
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28098568 eV

  energy without entropy =       -3.28098568  energy(sigma->0) =       -3.28098568


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




--------------------------------------- Iteration     20(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2240: real time      0.2240
    MIXING:  cpu time      0.2173: real time      0.2174
    --------------------------------------------
      LOOP:  cpu time      0.6960: real time      0.6963

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2019320E-05  (-0.1797269E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9827109 magnetization 

 Broyden mixing:
  rms(total) = 0.23628E-04    rms(broyden)= 0.23605E-04
  rms(prec ) = 0.29109E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8508
  9.1121  5.9827  3.1989  3.1989  2.3243  2.3243  1.3150  1.0568  0.9711  0.9711
  0.9035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -98.11025108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.08678093
  PAW double counting   =        77.57939194      -93.28282780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.08954208
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28098770 eV

  energy without entropy =       -3.28098770  energy(sigma->0) =       -3.28098770


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




--------------------------------------- Iteration     20(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1301: real time      0.1301
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0620: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2571: real time      0.2572

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.7847174E-06  (-0.4051072E-08)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9827109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.75168305
  -Hartree energ DENC   =       -98.11041809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.08681644
  PAW double counting   =        77.57974345      -93.28337386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.08921682
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.28098848 eV

  energy without entropy =       -3.28098848  energy(sigma->0) =       -3.28098848


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.0819       2 -37.0060
 
 
 
 E-fermi :  -3.6887     XC(G=0):  -0.5834     alpha+bet : -0.1025

 val. band max:       -4.0612770949   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.9323086951   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.1289683998
 Fermi energy:        -3.6887470049

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.9833      2.00000
      2      -4.0613      2.00000
      3      -1.9323      0.00000
      4      -0.5725      0.00000
      5      -0.5725      0.00000
      6      -0.0519      0.00000
      7       0.4993      0.00000
      8       0.6716      0.00000
      9       0.9139      0.00000
     10       1.1027      0.00000
     11       1.1027      0.00000
     12       1.2363      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
-44.098   1.852  -0.000   0.027   0.000
  1.852  -8.117  -0.000   0.075   0.000
 -0.000  -0.000   0.146  -0.000   0.000
  0.027   0.075  -0.000   0.149   0.000
  0.000   0.000   0.000   0.000   0.146
 total augmentation occupancy for first ion, spin component:            1
  2.000  -0.004   0.000  -0.054  -0.000
 -0.004   0.654  -0.000   0.088   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.054   0.088  -0.000   0.013   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2686: real time      0.2687
    FORLOC:  cpu time      0.0264: real time      0.0264
    FORNL :  cpu time      0.0322: real time      0.0322
    STRESS:  cpu time      0.2890: real time      0.2896
    FORHAR:  cpu time      0.0351: real time      0.0351
    MIXING:  cpu time      0.2221: real time      0.2221
    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     0.02340     0.02340     0.02340
  Ewald      -9.18949    -9.18949    11.62730    -0.00000    -0.00000     0.00000
  Hartree    27.01179    27.01179    44.08682     0.00000    -0.00000     0.00000
  E(xc)     -15.64706   -15.64706   -15.52394     0.00000    -0.00000     0.00000
  Local     -47.97445   -47.97445   -88.20277    -0.00000     0.00000    -0.00000
  n-local   -17.56816   -17.56816   -18.24009     0.00000     0.00000    -0.00000
  augment    18.23293    18.23293    18.33698     0.00000     0.00000     0.00000
  Kinetic    45.10578    45.10578    44.81799     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00525    -0.00525    -3.07431     0.00000     0.00000     0.00000
  in kB      -0.00487    -0.00487    -2.85045     0.00000     0.00000     0.00000
  external pressure =       -0.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.53 kB
  total pressure  =     -0.43 kB
  Total+kin.    -0.005      -0.005      -1.275       0.000       0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.529E-08 -.480E-07 0.160E+02   -.306E-08 0.278E-07 -.923E+01   -.176E-08 0.157E-07 -.538E+01   -.372E-13 0.200E-12 -.693E-05
   -.333E-08 0.302E-07 -.100E+02   0.306E-08 -.278E-07 0.923E+01   -.192E-09 0.171E-08 -.564E+00   -.868E-14 0.484E-13 0.942E-06
 -----------------------------------------------------------------------------------------------
   0.196E-08 -.178E-07 0.594E+01   -.177E-17 0.149E-17 0.000E+00   -.195E-08 0.174E-07 -.594E+01   -.459E-13 0.248E-12 -.599E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.68305         0.000000     -0.000000      1.362667
      6.00000      6.00000      6.81782        -0.000000      0.000000     -1.362677
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.28098848 eV

  energy  without entropy=       -3.28098848  energy(sigma->0) =       -3.28098848
 d Force = 0.9422760E-01[ 0.933E-01, 0.952E-01]  d Energy = 0.9432055E-01-0.929E-04
 d Force =-0.6118855E+00[-0.632E+00,-0.592E+00]  d Ewald  =-0.6115732E+00-0.312E-03
 


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


    POTLOK:  cpu time      0.2211: real time      0.2212


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.280988  see above
  kinetic energy EKIN   =         0.897089
  kin. lattice  EKIN_LAT=         0.000000  (temperature 6940.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.383899 eV

  maximum distance moved by ions :      0.53E-02

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1657: real time      0.1658
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0126: real time      0.0126
     LOOP+:  cpu time      9.8786: real time      9.8836


--------------------------------------- Ionic step       21  -------------------------------------------




--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1279
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0556: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2238: real time      0.2238
    MIXING:  cpu time      0.1983: real time      0.1983
    --------------------------------------------
      LOOP:  cpu time      0.6709: real time      0.6711

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9773619E-01  (-0.1634180E+00)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9795356 magnetization 

 Broyden mixing:
  rms(total) = 0.18718E-01    rms(broyden)= 0.18700E-01
  rms(prec ) = 0.25556E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -98.75953111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.10601687
  PAW double counting   =        77.57974021      -93.28338283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.24806356
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37872389 eV

  energy without entropy =       -3.37872389  energy(sigma->0) =       -3.37872389


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1284: real time      0.1285
    SETDIJ:  cpu time      0.0649: real time      0.0650
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2294: real time      0.2294
    MIXING:  cpu time      0.1991: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time      0.6836: real time      0.6839

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.3760174E-03  (-0.7244349E-03)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9784366 magnetization 

 Broyden mixing:
  rms(total) = 0.11348E-01    rms(broyden)= 0.11343E-01
  rms(prec ) = 0.15894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0545
  2.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -98.87314760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.11193298
  PAW double counting   =        77.95977917      -93.64429410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.15911485
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37834787 eV

  energy without entropy =       -3.37834787  energy(sigma->0) =       -3.37834787


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1284: real time      0.1286
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0735: real time      0.0735
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2295: real time      0.2296
    MIXING:  cpu time      0.2002: real time      0.2002
    --------------------------------------------
      LOOP:  cpu time      0.6967: real time      0.6970

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.7639342E-03  (-0.1106716E-03)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9780558 magnetization 

 Broyden mixing:
  rms(total) = 0.17341E-02    rms(broyden)= 0.17330E-02
  rms(prec ) = 0.34850E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6736
  0.9378  2.4094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -99.08828396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.12850102
  PAW double counting   =        78.43312487      -94.10897634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.96844604
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37758394 eV

  energy without entropy =       -3.37758394  energy(sigma->0) =       -3.37758394


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1286: real time      0.1287
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0619: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2231: real time      0.2231
    MIXING:  cpu time      0.2010: real time      0.2011
    --------------------------------------------
      LOOP:  cpu time      0.6805: real time      0.6807

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.5426149E-04  (-0.4570884E-05)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9782305 magnetization 

 Broyden mixing:
  rms(total) = 0.10180E-02    rms(broyden)= 0.10178E-02
  rms(prec ) = 0.21922E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7382
  0.9868  2.1139  2.1139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -99.13285031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.13148914
  PAW double counting   =        78.46806541      -94.14508989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.92564055
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37752968 eV

  energy without entropy =       -3.37752968  energy(sigma->0) =       -3.37752968


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1434: real time      0.1435
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2364: real time      0.2364
    MIXING:  cpu time      0.2028: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time      0.7034: real time      0.7035

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5712989E-05  (-0.3036485E-05)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9785532 magnetization 

 Broyden mixing:
  rms(total) = 0.56884E-03    rms(broyden)= 0.56716E-03
  rms(prec ) = 0.12309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9778
  2.6723  2.6723  1.0175  1.5491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -99.16092172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.13281310
  PAW double counting   =        78.38093622      -94.06243187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.89442764
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37753539 eV

  energy without entropy =       -3.37753539  energy(sigma->0) =       -3.37753539


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1285: real time      0.1286
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0620: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2295: real time      0.2296
    MIXING:  cpu time      0.2054: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time      0.6906: real time      0.6908

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1979755E-04  (-0.2283794E-05)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9786390 magnetization 

 Broyden mixing:
  rms(total) = 0.31935E-03    rms(broyden)= 0.31849E-03
  rms(prec ) = 0.69304E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9103
  3.3036  2.6099  0.9420  0.9420  1.7537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -99.18560196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.13453354
  PAW double counting   =        78.34595250      -94.02906853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.86986726
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37755519 eV

  energy without entropy =       -3.37755519  energy(sigma->0) =       -3.37755519


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0651: real time      0.0652
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2218: real time      0.2219
    MIXING:  cpu time      0.2065: real time      0.2065
    --------------------------------------------
      LOOP:  cpu time      0.6828: real time      0.6830

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2539070E-04  (-0.3102983E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9786653 magnetization 

 Broyden mixing:
  rms(total) = 0.19528E-03    rms(broyden)= 0.19505E-03
  rms(prec ) = 0.47097E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2507
  4.7223  3.0200  2.4364  0.9812  0.9812  1.3631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -99.18684137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.13434488
  PAW double counting   =        78.33904129      -94.02188814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.86873376
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37758058 eV

  energy without entropy =       -3.37758058  energy(sigma->0) =       -3.37758058


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1297: real time      0.1298
    SETDIJ:  cpu time      0.0647: real time      0.0648
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2246: real time      0.2246
    MIXING:  cpu time      0.2083: real time      0.2084
    --------------------------------------------
      LOOP:  cpu time      0.6829: real time      0.6830

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5132814E-04  (-0.7894619E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9786558 magnetization 

 Broyden mixing:
  rms(total) = 0.13583E-03    rms(broyden)= 0.13583E-03
  rms(prec ) = 0.23708E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3988
  5.7715  3.4241  2.3202  2.1704  0.9710  1.0671  1.0671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -99.18476888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.13381293
  PAW double counting   =        78.35064756      -94.03221895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.87160109
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37763191 eV

  energy without entropy =       -3.37763191  energy(sigma->0) =       -3.37763191


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




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1281: real time      0.1281
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2308: real time      0.2309
    MIXING:  cpu time      0.2105: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time      0.6962: real time      0.6963

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2713016E-04  (-0.1916176E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9786629 magnetization 

 Broyden mixing:
  rms(total) = 0.10741E-03    rms(broyden)= 0.10739E-03
  rms(prec ) = 0.16782E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5931
  7.5155  3.6009  2.7306  2.4621  1.4834  0.9970  0.9970  0.9584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -99.18654116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.13392026
  PAW double counting   =        78.35322326      -94.03524262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.86951530
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37765904 eV

  energy without entropy =       -3.37765904  energy(sigma->0) =       -3.37765904


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




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1279
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2219: real time      0.2219
    MIXING:  cpu time      0.2129: real time      0.2130
    --------------------------------------------
      LOOP:  cpu time      0.6894: real time      0.6896

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1360471E-04  (-0.1450519E-06)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9786510 magnetization 

 Broyden mixing:
  rms(total) = 0.59503E-04    rms(broyden)= 0.59486E-04
  rms(prec ) = 0.96685E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7188
  8.1538  4.4683  2.6578  2.6578  2.1701  1.4156  0.9815  0.9815  0.9828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -99.18826862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.13414336
  PAW double counting   =        78.35205635      -94.03439114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.86770911
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37767264 eV

  energy without entropy =       -3.37767264  energy(sigma->0) =       -3.37767264


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




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1297: real time      0.1297
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2281: real time      0.2281
    MIXING:  cpu time      0.2143: real time      0.2143
    --------------------------------------------
      LOOP:  cpu time      0.6925: real time      0.6927

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1037264E-04  (-0.7435629E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9786656 magnetization 

 Broyden mixing:
  rms(total) = 0.25197E-04    rms(broyden)= 0.25136E-04
  rms(prec ) = 0.42981E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7599
  8.8314  5.1277  2.9874  2.9874  2.4429  1.4106  0.9949  0.9949  0.9755  0.8459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -99.18586904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.13390636
  PAW double counting   =        78.35052809      -94.03258014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.87016481
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37768301 eV

  energy without entropy =       -3.37768301  energy(sigma->0) =       -3.37768301


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




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1277
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0617: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2233: real time      0.2233
    MIXING:  cpu time      0.2179: real time      0.2179
    --------------------------------------------
      LOOP:  cpu time      0.6956: real time      0.6959

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2410575E-05  (-0.1910370E-07)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9786690 magnetization 

 Broyden mixing:
  rms(total) = 0.14460E-04    rms(broyden)= 0.14424E-04
  rms(prec ) = 0.22594E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9072
  9.2939  6.1289  3.2729  3.2729  2.3419  2.3419  1.4075  1.0332  0.9794  0.9794
  0.9273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -99.18599917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.13391413
  PAW double counting   =        78.34970953      -94.03176888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.87003755
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37768543 eV

  energy without entropy =       -3.37768543  energy(sigma->0) =       -3.37768543


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




--------------------------------------- Iteration     21(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1295: real time      0.1296
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0620: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2292: real time      0.2293
    MIXING:  cpu time      0.2197: real time      0.2197
    --------------------------------------------
      LOOP:  cpu time      0.7053: real time      0.7055

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1300474E-05  (-0.8547827E-08)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9786671 magnetization 

 Broyden mixing:
  rms(total) = 0.88875E-05    rms(broyden)= 0.88867E-05
  rms(prec ) = 0.12759E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8782
  9.7474  6.5888  3.9286  2.8177  2.8177  2.4446  1.3943  0.9983  0.9983  0.9707
  0.9159  0.9159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -99.18584832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.13392778
  PAW double counting   =        78.34882279      -94.03108940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.86999610
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37768673 eV

  energy without entropy =       -3.37768673  energy(sigma->0) =       -3.37768673


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




--------------------------------------- Iteration     21(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1283: real time      0.1284
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2555: real time      0.2555

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3163039E-06  (-0.1570289E-08)
 number of electron       4.0000011 magnetization 
 augmentation part        0.9786671 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -6.06064693
  -Hartree energ DENC   =       -99.18592965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.13393488
  PAW double counting   =        78.34884939      -94.03115321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.86988497
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37768704 eV

  energy without entropy =       -3.37768704  energy(sigma->0) =       -3.37768704


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -70.9392       2 -36.9595
 
 
 
 E-fermi :  -3.8296     XC(G=0):  -0.5716     alpha+bet : -0.1025

 val. band max:       -4.0952659510   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.8670854651   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.2281804859
 Fermi energy:        -3.8296443372

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.8397      2.00000
      2      -4.0953      2.00000
      3      -1.8671      0.00000
      4      -0.5335      0.00000
      5      -0.5335      0.00000
      6      -0.0409      0.00000
      7       0.5341      0.00000
      8       0.6812      0.00000
      9       0.9160      0.00000
     10       1.1169      0.00000
     11       1.1169      0.00000
     12       1.2541      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
-44.024   1.878  -0.000   0.027   0.000
  1.878  -8.145  -0.000   0.078   0.000
 -0.000  -0.000   0.144  -0.000  -0.000
  0.027   0.078  -0.000   0.147   0.000
  0.000   0.000  -0.000   0.000   0.144
 total augmentation occupancy for first ion, spin component:            1
  2.000  -0.003   0.000  -0.056  -0.000
 -0.003   0.679  -0.000   0.096   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.056   0.096  -0.000   0.015   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.3174: real time      0.3175
    FORLOC:  cpu time      0.0264: real time      0.0264
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.2874: real time      0.2877
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2268: real time      0.2268
    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     0.02340     0.02340     0.02340
  Ewald      -9.18291    -9.18291    12.30516    -0.00000    -0.00000     0.00000
  Hartree    27.33110    27.33110    44.52354    -0.00000    -0.00000     0.00000
  E(xc)     -15.69823   -15.69823   -15.57440    -0.00000    -0.00000     0.00000
  Local     -48.31701   -48.31701   -89.28968    -0.00000     0.00000    -0.00000
  n-local   -17.86851   -17.86851   -18.63436     0.00000     0.00000    -0.00000
  augment    18.14494    18.14494    18.25291    -0.00000     0.00000    -0.00000
  Kinetic    45.56123    45.56123    45.52765    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00600    -0.00600    -2.86577    -0.00000     0.00000    -0.00000
  in kB      -0.00556    -0.00556    -2.65710    -0.00000     0.00000    -0.00000
  external pressure =       -0.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.58 kB
  total pressure  =     -0.30 kB
  Total+kin.    -0.006      -0.006      -0.904      -0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.603E-08 -.549E-07 0.169E+02   -.354E-08 0.323E-07 -.992E+01   -.237E-08 0.184E-07 -.570E+01   0.960E-13 -.600E-12 0.601E-04
   -.379E-08 0.345E-07 -.106E+02   0.354E-08 -.323E-07 0.992E+01   -.216E-09 0.200E-08 -.609E+00   0.214E-13 -.121E-12 -.101E-04
 -----------------------------------------------------------------------------------------------
   0.224E-08 -.204E-07 0.630E+01   -.181E-17 0.151E-17 0.000E+00   -.258E-08 0.204E-07 -.630E+01   0.117E-12 -.721E-12 0.500E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.69206         0.000000     -0.000000      1.311584
      6.00000      6.00000      6.75463        -0.000000      0.000000     -1.312288
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000705


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.37768704 eV

  energy  without entropy=       -3.37768704  energy(sigma->0) =       -3.37768704
 d Force = 0.9656282E-01[ 0.947E-01, 0.984E-01]  d Energy = 0.9669856E-01-0.136E-03
 d Force =-0.6914545E+00[-0.716E+00,-0.667E+00]  d Ewald  =-0.6910361E+00-0.418E-03
 


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


    POTLOK:  cpu time      0.2244: real time      0.2245


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.377687  see above
  kinetic energy EKIN   =         0.993605
  kin. lattice  EKIN_LAT=         0.000000  (temperature 7686.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.384082 eV

  maximum distance moved by ions :      0.55E-02

      MLFF:  cpu time      0.0003: real time      0.0012
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1375: real time      0.1375
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time     10.6271: real time     10.6323


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1279
    SETDIJ:  cpu time      0.0649: real time      0.0650
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2285: real time      0.2285
    MIXING:  cpu time      0.1980: real time      0.1980
    --------------------------------------------
      LOOP:  cpu time      0.6748: real time      0.6751

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9770293E-01  (-0.1819351E+00)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9745791 magnetization 

 Broyden mixing:
  rms(total) = 0.20582E-01    rms(broyden)= 0.20560E-01
  rms(prec ) = 0.27604E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =       -99.90341850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.15490952
  PAW double counting   =        78.34916169      -94.03136008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.05299355
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47538966 eV

  energy without entropy =       -3.47538966  energy(sigma->0) =       -3.47538966


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1282: real time      0.1283
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2287: real time      0.2287
    MIXING:  cpu time      0.1992: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time      0.6834: real time      0.6835

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.3450538E-03  (-0.8746823E-03)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9733785 magnetization 

 Broyden mixing:
  rms(total) = 0.12585E-01    rms(broyden)= 0.12579E-01
  rms(prec ) = 0.17349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1050
  2.1050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.03589870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.16263060
  PAW double counting   =        78.80460488      -94.46555904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.94913360
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47504460 eV

  energy without entropy =       -3.47504460  energy(sigma->0) =       -3.47504460


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1283: real time      0.1283
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2210: real time      0.2211
    MIXING:  cpu time      0.2018: real time      0.2018
    --------------------------------------------
      LOOP:  cpu time      0.6784: real time      0.6786

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.9078884E-03  (-0.1285155E-03)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9729648 magnetization 

 Broyden mixing:
  rms(total) = 0.18614E-02    rms(broyden)= 0.18597E-02
  rms(prec ) = 0.36921E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6560
  0.9099  2.4020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.28647926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18223020
  PAW double counting   =        79.39677702      -95.04620736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.72876858
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47413671 eV

  energy without entropy =       -3.47413671  energy(sigma->0) =       -3.47413671


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0649: real time      0.0650
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2259: real time      0.2260
    MIXING:  cpu time      0.2032: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time      0.6832: real time      0.6835

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.4975883E-04  (-0.6952683E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9731970 magnetization 

 Broyden mixing:
  rms(total) = 0.11514E-02    rms(broyden)= 0.11511E-02
  rms(prec ) = 0.24171E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6420
  1.0109  2.2863  1.6287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.32675803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18468805
  PAW double counting   =        79.43548336      -95.08490395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.69090765
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47408696 eV

  energy without entropy =       -3.47408696  energy(sigma->0) =       -3.47408696


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1350: real time      0.1351
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0561: real time      0.0561
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2309: real time      0.2311
    MIXING:  cpu time      0.2035: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time      0.6914: real time      0.6918

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1528351E-05  (-0.3662795E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9735061 magnetization 

 Broyden mixing:
  rms(total) = 0.64753E-03    rms(broyden)= 0.64560E-03
  rms(prec ) = 0.14450E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8626
  2.5215  2.5215  1.0532  1.3541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.35070719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18557405
  PAW double counting   =        79.35261240      -95.00592847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.66395055
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47408848 eV

  energy without entropy =       -3.47408848  energy(sigma->0) =       -3.47408848


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1314: real time      0.1315
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0633: real time      0.0633
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2308: real time      0.2308
    MIXING:  cpu time      0.2031: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time      0.6942: real time      0.6945

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1729485E-04  (-0.2575475E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9735931 magnetization 

 Broyden mixing:
  rms(total) = 0.29358E-03    rms(broyden)= 0.29253E-03
  rms(prec ) = 0.71017E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8496
  3.1355  2.6785  1.4845  0.9747  0.9747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.38055248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18749279
  PAW double counting   =        79.29279014      -94.94901345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.63313405
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47410578 eV

  energy without entropy =       -3.47410578  energy(sigma->0) =       -3.47410578


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1311: real time      0.1311
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2334: real time      0.2334
    MIXING:  cpu time      0.2049: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time      0.6957: real time      0.6958

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2727339E-04  (-0.3339754E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9736398 magnetization 

 Broyden mixing:
  rms(total) = 0.23082E-03    rms(broyden)= 0.23051E-03
  rms(prec ) = 0.54227E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3081
  5.0721  3.0175  2.5243  1.0136  1.1105  1.1105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.38343397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18749734
  PAW double counting   =        79.28990649      -94.94601779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.63039638
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47413305 eV

  energy without entropy =       -3.47413305  energy(sigma->0) =       -3.47413305


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1301: real time      0.1301
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0563: real time      0.0563
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2523: real time      0.2524
    MIXING:  cpu time      0.2429: real time      0.2429
    --------------------------------------------
      LOOP:  cpu time      0.7477: real time      0.7479

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6879495E-04  (-0.1401272E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9735858 magnetization 

 Broyden mixing:
  rms(total) = 0.19769E-03    rms(broyden)= 0.19765E-03
  rms(prec ) = 0.31073E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2588
  5.2687  3.0149  2.2508  2.2508  1.0273  1.0273  0.9722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.38374372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18717953
  PAW double counting   =        79.30380249      -94.95877714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.63097427
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47420185 eV

  energy without entropy =       -3.47420185  energy(sigma->0) =       -3.47420185


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1269: real time      0.1270
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2267: real time      0.2267
    MIXING:  cpu time      0.2104: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time      0.6900: real time      0.6902

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2984100E-04  (-0.4095697E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9736447 magnetization 

 Broyden mixing:
  rms(total) = 0.29408E-03    rms(broyden)= 0.29400E-03
  rms(prec ) = 0.39520E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5145
  7.0701  3.6803  2.5940  2.5449  1.3143  0.9794  0.9794  0.9535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.38156958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18684081
  PAW double counting   =        79.30390226      -94.95915981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.63255663
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47423169 eV

  energy without entropy =       -3.47423169  energy(sigma->0) =       -3.47423169


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




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1350: real time      0.1351
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0626: real time      0.0626
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2310: real time      0.2310
    MIXING:  cpu time      0.2109: real time      0.2109
    --------------------------------------------
      LOOP:  cpu time      0.7058: real time      0.7060

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1383572E-04  (-0.2562847E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9736365 magnetization 

 Broyden mixing:
  rms(total) = 0.10816E-03    rms(broyden)= 0.10816E-03
  rms(prec ) = 0.14428E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4113
  7.6234  3.7530  2.5599  2.5599  1.3454  1.0318  1.0318  0.8984  0.8984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.38457847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18715751
  PAW double counting   =        79.30635623      -94.96170923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.62978283
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47424552 eV

  energy without entropy =       -3.47424552  energy(sigma->0) =       -3.47424552


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




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1294
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2407: real time      0.2408
    MIXING:  cpu time      0.2170: real time      0.2170
    --------------------------------------------
      LOOP:  cpu time      0.7074: real time      0.7077

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7075737E-05  (-0.3306287E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9736302 magnetization 

 Broyden mixing:
  rms(total) = 0.44525E-04    rms(broyden)= 0.44522E-04
  rms(prec ) = 0.71627E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6768
  8.7145  4.7747  3.0136  2.5673  2.2878  1.5180  0.9780  0.9780  1.0012  0.9349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.38375318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18711795
  PAW double counting   =        79.30304363      -94.95844653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.63052574
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47425260 eV

  energy without entropy =       -3.47425260  energy(sigma->0) =       -3.47425260


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




--------------------------------------- Iteration     22(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1294: real time      0.1295
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2402: real time      0.2403
    MIXING:  cpu time      0.2413: real time      0.2413
    --------------------------------------------
      LOOP:  cpu time      0.7313: real time      0.7315

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8608882E-05  (-0.7512832E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9736267 magnetization 

 Broyden mixing:
  rms(total) = 0.22485E-04    rms(broyden)= 0.22481E-04
  rms(prec ) = 0.32477E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7212
  9.1069  5.6658  2.9781  2.9781  2.4549  1.3774  1.3774  0.9998  0.9998  0.9411
  1.0543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.38307116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18706266
  PAW double counting   =        79.29992098      -94.95537121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.63111374
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47426121 eV

  energy without entropy =       -3.47426121  energy(sigma->0) =       -3.47426121


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




--------------------------------------- Iteration     22(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1324: real time      0.1325
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2301: real time      0.2301
    MIXING:  cpu time      0.2206: real time      0.2207
    --------------------------------------------
      LOOP:  cpu time      0.7097: real time      0.7099

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1807759E-05  (-0.1115114E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9736258 magnetization 

 Broyden mixing:
  rms(total) = 0.17753E-04    rms(broyden)= 0.17753E-04
  rms(prec ) = 0.23313E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8816
  9.7500  6.6034  3.9923  2.7991  2.6087  2.3946  1.5190  0.9795  0.9795  0.9634
  0.9949  0.9949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.38259908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18703160
  PAW double counting   =        79.30092759      -94.95634636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.63158804
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47426302 eV

  energy without entropy =       -3.47426302  energy(sigma->0) =       -3.47426302


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




--------------------------------------- Iteration     22(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1276
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2544: real time      0.2545

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.9021264E-06  (-0.7247028E-08)
 number of electron       4.0000009 magnetization 
 augmentation part        0.9736258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -5.27883219
  -Hartree energ DENC   =      -100.38283002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18705146
  PAW double counting   =        79.30182992      -94.95728353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.63134301
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.47426392 eV

  energy without entropy =       -3.47426392  energy(sigma->0) =       -3.47426392


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -70.7837       2 -36.9136
 
 
 
 E-fermi :  -3.8079     XC(G=0):  -0.5595     alpha+bet : -0.1025

 val. band max:       -4.1325905193   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.7991204988   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.3334700206
 Fermi energy:        -3.8078752894

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6831      2.00000
      2      -4.1326      2.00000
      3      -1.7991      0.00000
      4      -0.4934      0.00000
      5      -0.4934      0.00000
      6      -0.0290      0.00000
      7       0.5687      0.00000
      8       0.6929      0.00000
      9       0.9189      0.00000
     10       1.1314      0.00000
     11       1.1314      0.00000
     12       1.2616      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
-43.943   1.907  -0.000   0.028   0.000
  1.907  -8.177  -0.000   0.081   0.000
 -0.000  -0.000   0.142  -0.000   0.000
  0.028   0.081  -0.000   0.145   0.000
  0.000   0.000   0.000   0.000   0.142
 total augmentation occupancy for first ion, spin component:            1
  2.000  -0.002   0.000  -0.057  -0.000
 -0.002   0.712  -0.000   0.106   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.057   0.106  -0.000   0.017   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2589: real time      0.2589
    FORLOC:  cpu time      0.0264: real time      0.0264
    FORNL :  cpu time      0.0320: real time      0.0320
    STRESS:  cpu time      0.2856: real time      0.2857
    FORHAR:  cpu time      0.0351: real time      0.0351
    MIXING:  cpu time      0.2244: real time      0.2245
    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     0.02340     0.02340     0.02340
  Ewald      -9.17613    -9.17613    13.07342    -0.00000    -0.00000     0.00000
  Hartree    27.69090    27.69090    45.00090    -0.00000    -0.00000     0.00000
  E(xc)     -15.75624   -15.75624   -15.63185     0.00000    -0.00000     0.00000
  Local     -48.70438   -48.70438   -90.48649     0.00000     0.00000    -0.00000
  n-local   -18.24179   -18.24179   -19.12481     0.00000     0.00000    -0.00000
  augment    18.03615    18.03615    18.14802     0.00000     0.00000     0.00000
  Kinetic    46.12139    46.12139    46.40096    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00669    -0.00669    -2.59643     0.00000     0.00000    -0.00000
  in kB      -0.00620    -0.00620    -2.40738     0.00000     0.00000    -0.00000
  external pressure =       -0.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.64 kB
  total pressure  =     -0.16 kB
  Total+kin.    -0.006      -0.006      -0.474       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.690E-08 -.631E-07 0.180E+02   -.411E-08 0.376E-07 -.107E+02   -.198E-08 0.213E-07 -.606E+01   0.192E-12 -.128E-11 0.614E-04
   -.433E-08 0.396E-07 -.113E+02   0.411E-08 -.376E-07 0.107E+02   -.257E-09 0.234E-08 -.661E+00   0.244E-13 -.103E-12 -.194E-04
 -----------------------------------------------------------------------------------------------
   0.257E-08 -.235E-07 0.672E+01   -.170E-17 0.142E-17 0.000E+00   -.224E-08 0.237E-07 -.672E+01   0.216E-12 -.138E-11 0.421E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.70153         0.000000     -0.000000      1.229068
      6.00000      6.00000      6.68828        -0.000000      0.000000     -1.230218
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.001151


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.47426392 eV

  energy  without entropy=       -3.47426392  energy(sigma->0) =       -3.47426392
 d Force = 0.9637328E-01[ 0.933E-01, 0.995E-01]  d Energy = 0.9657688E-01-0.204E-03
 d Force =-0.7823743E+00[-0.813E+00,-0.752E+00]  d Ewald  =-0.7818147E+00-0.560E-03
 


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


    POTLOK:  cpu time      0.2218: real time      0.2218


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.474264  see above
  kinetic energy EKIN   =         1.089907
  kin. lattice  EKIN_LAT=         0.000000  (temperature 8431.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.384357 eV

  maximum distance moved by ions :      0.58E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1383: real time      0.1383
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0126: real time      0.0127
     LOOP+:  cpu time     10.6847: real time     10.6896


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1281: real time      0.1282
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2304: real time      0.2304
    MIXING:  cpu time      0.1986: real time      0.1986
    --------------------------------------------
      LOOP:  cpu time      0.6776: real time      0.6777

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9393785E-01  (-0.2008065E+00)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9682815 magnetization 

 Broyden mixing:
  rms(total) = 0.22740E-01    rms(broyden)= 0.22716E-01
  rms(prec ) = 0.29963E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.17454620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.20993053
  PAW double counting   =        79.30150862      -94.95696711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.84187563
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56820086 eV

  energy without entropy =       -3.56820086  energy(sigma->0) =       -3.56820086


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0622: real time      0.0622
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2214: real time      0.2214
    MIXING:  cpu time      0.1988: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time      0.6752: real time      0.6753

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.3207675E-03  (-0.1040181E-02)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9670661 magnetization 

 Broyden mixing:
  rms(total) = 0.13967E-01    rms(broyden)= 0.13961E-01
  rms(prec ) = 0.18909E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1748
  2.1748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.32983818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.21991372
  PAW double counting   =        79.85169508      -95.48354419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.71985546
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56788009 eV

  energy without entropy =       -3.56788009  energy(sigma->0) =       -3.56788009


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1296: real time      0.1297
    SETDIJ:  cpu time      0.0649: real time      0.0650
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2263: real time      0.2263
    MIXING:  cpu time      0.1999: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      0.6825: real time      0.6828

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.1060867E-02  (-0.1542860E-03)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9666027 magnetization 

 Broyden mixing:
  rms(total) = 0.21114E-02    rms(broyden)= 0.21096E-02
  rms(prec ) = 0.39527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6384
  0.8832  2.3936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.62074757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24303946
  PAW double counting   =        80.59477439      -96.21106637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.46656806
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56681923 eV

  energy without entropy =       -3.56681923  energy(sigma->0) =       -3.56681923


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1281: real time      0.1282
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2257: real time      0.2258
    MIXING:  cpu time      0.2012: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time      0.6816: real time      0.6818

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.4386504E-04  (-0.6678126E-05)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9668721 magnetization 

 Broyden mixing:
  rms(total) = 0.13050E-02    rms(broyden)= 0.13047E-02
  rms(prec ) = 0.26711E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6230
  2.3138  1.0294  1.5259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.65295770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24471533
  PAW double counting   =        80.62211824      -96.23816872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.43623143
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56677536 eV

  energy without entropy =       -3.56677536  energy(sigma->0) =       -3.56677536


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1280: real time      0.1281
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0553: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2221: real time      0.2221
    MIXING:  cpu time      0.2036: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time      0.6739: real time      0.6740

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7123478E-05  (-0.4873147E-05)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9672092 magnetization 

 Broyden mixing:
  rms(total) = 0.72192E-03    rms(broyden)= 0.71991E-03
  rms(prec ) = 0.15979E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8317
  2.4631  2.4631  1.0760  1.3247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.67644930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24534356
  PAW double counting   =        80.54247482      -96.16191091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.40997534
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56676824 eV

  energy without entropy =       -3.56676824  energy(sigma->0) =       -3.56676824


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1300: real time      0.1302
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0619: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2266: real time      0.2266
    MIXING:  cpu time      0.2037: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time      0.6871: real time      0.6873

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2065132E-04  (-0.3070100E-05)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9673212 magnetization 

 Broyden mixing:
  rms(total) = 0.29745E-03    rms(broyden)= 0.29604E-03
  rms(prec ) = 0.74936E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8506
  3.1698  2.6799  1.4449  0.9793  0.9793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.70885819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24732991
  PAW double counting   =        80.47103993      -96.09360516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.37644432
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56678889 eV

  energy without entropy =       -3.56678889  energy(sigma->0) =       -3.56678889


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




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1271
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2211: real time      0.2213
    MIXING:  cpu time      0.2054: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time      0.6802: real time      0.6804

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3051271E-04  (-0.4293778E-06)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9673792 magnetization 

 Broyden mixing:
  rms(total) = 0.25082E-03    rms(broyden)= 0.25039E-03
  rms(prec ) = 0.57968E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3235
  5.1253  3.0335  2.5257  1.1259  1.1259  1.0048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.71338458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24744499
  PAW double counting   =        80.46667377      -96.08928561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.37201690
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56681940 eV

  energy without entropy =       -3.56681940  energy(sigma->0) =       -3.56681940


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




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1302: real time      0.1302
    SETDIJ:  cpu time      0.0651: real time      0.0652
     EDDAV:  cpu time      0.0557: real time      0.0557
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2230: real time      0.2231
    MIXING:  cpu time      0.2077: real time      0.2078
    --------------------------------------------
      LOOP:  cpu time      0.6817: real time      0.6820

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8488824E-04  (-0.1860800E-05)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9673067 magnetization 

 Broyden mixing:
  rms(total) = 0.26404E-03    rms(broyden)= 0.26398E-03
  rms(prec ) = 0.39007E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2029
  5.2176  2.9964  2.4286  1.8074  1.0036  1.0036  0.9632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.71361904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24714471
  PAW double counting   =        80.48229947      -96.10387151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.37260686
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56690429 eV

  energy without entropy =       -3.56690429  energy(sigma->0) =       -3.56690429


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




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1287: real time      0.1289
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2278: real time      0.2278
    MIXING:  cpu time      0.2105: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time      0.6935: real time      0.6937

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2750368E-04  (-0.4960351E-06)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9673721 magnetization 

 Broyden mixing:
  rms(total) = 0.29031E-03    rms(broyden)= 0.29022E-03
  rms(prec ) = 0.39445E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4840
  6.8966  3.6383  2.5256  2.5256  1.3602  0.9702  0.9702  0.9852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.71043454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24668160
  PAW double counting   =        80.48349237      -96.10515120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.37526896
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56693180 eV

  energy without entropy =       -3.56693180  energy(sigma->0) =       -3.56693180


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




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2212: real time      0.2215
    MIXING:  cpu time      0.2122: real time      0.2122
    --------------------------------------------
      LOOP:  cpu time      0.6878: real time      0.6882

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2014718E-04  (-0.3007430E-06)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9673698 magnetization 

 Broyden mixing:
  rms(total) = 0.13214E-03    rms(broyden)= 0.13214E-03
  rms(prec ) = 0.17557E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4371
  7.7043  3.7871  2.5806  2.5806  1.3757  1.0381  1.0381  0.9145  0.9145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.71350279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24698774
  PAW double counting   =        80.48516285      -96.10698561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.37236306
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56695194 eV

  energy without entropy =       -3.56695194  energy(sigma->0) =       -3.56695194


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




--------------------------------------- Iteration     23(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2227: real time      0.2227
    MIXING:  cpu time      0.2138: real time      0.2140
    --------------------------------------------
      LOOP:  cpu time      0.6840: real time      0.6843

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8161364E-05  (-0.4611249E-07)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9673667 magnetization 

 Broyden mixing:
  rms(total) = 0.64540E-04    rms(broyden)= 0.64537E-04
  rms(prec ) = 0.91063E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7212
  8.8089  4.8185  3.2288  2.4430  2.4430  1.5659  0.9826  0.9826  1.0034  0.9359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.71282750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24697276
  PAW double counting   =        80.48211541      -96.10401207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.37295763
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56696010 eV

  energy without entropy =       -3.56696010  energy(sigma->0) =       -3.56696010


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




--------------------------------------- Iteration     23(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2261: real time      0.2266
    MIXING:  cpu time      0.2163: real time      0.2163
    --------------------------------------------
      LOOP:  cpu time      0.6896: real time      0.6903

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9579537E-05  (-0.9401863E-07)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9673624 magnetization 

 Broyden mixing:
  rms(total) = 0.25268E-04    rms(broyden)= 0.25263E-04
  rms(prec ) = 0.34732E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6855
  9.1072  5.4921  2.9207  2.9207  2.4360  1.3332  1.3332  1.0098  1.0098  1.0470
  0.9311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.71220090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24692500
  PAW double counting   =        80.47806299      -96.10002818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.37347752
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56696968 eV

  energy without entropy =       -3.56696968  energy(sigma->0) =       -3.56696968


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




--------------------------------------- Iteration     23(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0619: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2278: real time      0.2281
    MIXING:  cpu time      0.2193: real time      0.2193
    --------------------------------------------
      LOOP:  cpu time      0.7015: real time      0.7019

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1513255E-05  (-0.6884909E-08)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9673584 magnetization 

 Broyden mixing:
  rms(total) = 0.25590E-04    rms(broyden)= 0.25586E-04
  rms(prec ) = 0.34014E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8815
  9.7118  6.6553  3.7481  3.1213  2.4462  2.4462  1.5593  0.9818  0.9818  1.0169
  0.9567  0.9530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.71163367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24689586
  PAW double counting   =        80.47931448      -96.10124690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.37404990
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56697120 eV

  energy without entropy =       -3.56697120  energy(sigma->0) =       -3.56697120


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




--------------------------------------- Iteration     23(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1280: real time      0.1281
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0621: real time      0.0621
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2228: real time      0.2228
    MIXING:  cpu time      0.2216: real time      0.2217
    --------------------------------------------
      LOOP:  cpu time      0.6991: real time      0.6993

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1209922E-05  (-0.1139954E-07)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9673620 magnetization 

 Broyden mixing:
  rms(total) = 0.67298E-05    rms(broyden)= 0.67209E-05
  rms(prec ) = 0.90298E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8083
  9.9721  6.7832  4.2131  2.7258  2.7258  2.4377  1.5484  1.1246  1.1246  0.9887
  0.9887  0.9717  0.9034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.71175253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24690059
  PAW double counting   =        80.48031838      -96.10228194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.37390583
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56697241 eV

  energy without entropy =       -3.56697241  energy(sigma->0) =       -3.56697241


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




--------------------------------------- Iteration     23(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2536: real time      0.2537

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1848641E-06  (-0.7804459E-09)
 number of electron       4.0000006 magnetization 
 augmentation part        0.9673620 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -4.39339452
  -Hartree energ DENC   =      -101.71185470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24690814
  PAW double counting   =        80.47991237      -96.10188540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.37380193
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.56697259 eV

  energy without entropy =       -3.56697259  energy(sigma->0) =       -3.56697259


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -70.6159       2 -36.8708
 
 
 
 E-fermi :  -3.8029     XC(G=0):  -0.5483     alpha+bet : -0.1025

 val. band max:       -4.1729194288   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.7291016182   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.4438178106
 Fermi energy:        -3.8029221056

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.5140      2.00000
      2      -4.1729      2.00000
      3      -1.7291      0.00000
      4      -0.4528      0.00000
      5      -0.4528      0.00000
      6      -0.0184      0.00000
      7       0.5996      0.00000
      8       0.7029      0.00000
      9       0.9201      0.00000
     10       1.1440      0.00000
     11       1.1440      0.00000
     12       1.2759      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
-43.856   1.939  -0.000   0.028   0.000
  1.939  -8.212  -0.000   0.084   0.000
 -0.000  -0.000   0.139  -0.000  -0.000
  0.028   0.084  -0.000   0.143   0.000
  0.000   0.000  -0.000   0.000   0.139
 total augmentation occupancy for first ion, spin component:            1
  2.000  -0.001   0.000  -0.059  -0.000
 -0.001   0.752  -0.000   0.118   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.059   0.118  -0.000   0.020   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2656: real time      0.2657
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0323: real time      0.0323
    STRESS:  cpu time      0.2858: real time      0.2859
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2271: real time      0.2272
    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     0.02340     0.02340     0.02340
  Ewald      -9.16921    -9.16921    13.94503    -0.00000    -0.00000     0.00000
  Hartree    28.09560    28.09560    45.52052    -0.00000    -0.00000     0.00000
  E(xc)     -15.82196   -15.82196   -15.69719     0.00000    -0.00000     0.00000
  Local     -49.14155   -49.14155   -91.80025     0.00000     0.00000    -0.00000
  n-local   -18.70356   -18.70356   -19.73309     0.00000     0.00000    -0.00000
  augment    17.90201    17.90201    18.01787     0.00000    -0.00000    -0.00000
  Kinetic    46.80770    46.80770    47.47418    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00756    -0.00756    -2.24953     0.00000     0.00000    -0.00000
  in kB      -0.00701    -0.00701    -2.08573     0.00000     0.00000    -0.00000
  external pressure =       -0.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.70 kB
  total pressure  =      0.00 kB
  Total+kin.    -0.007      -0.007       0.025       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.793E-08 -.728E-07 0.192E+02   -.481E-08 0.442E-07 -.117E+02   -.302E-08 0.243E-07 -.647E+01   0.108E-14 -.189E-12 -.109E-05
   -.497E-08 0.456E-07 -.120E+02   0.481E-08 -.442E-07 0.117E+02   -.298E-09 0.274E-08 -.720E+00   -.336E-14 -.148E-13 -.176E-04
 -----------------------------------------------------------------------------------------------
   0.296E-08 -.271E-07 0.719E+01   -.181E-17 0.143E-17 0.000E+00   -.332E-08 0.270E-07 -.719E+01   -.228E-14 -.204E-12 -.187E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.71142         0.000000     -0.000000      1.102442
      6.00000      6.00000      6.61896        -0.000000      0.000000     -1.103214
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000772


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.56697259 eV

  energy  without entropy=       -3.56697259  energy(sigma->0) =       -3.56697259
 d Force = 0.9240249E-01[ 0.874E-01, 0.974E-01]  d Energy = 0.9270867E-01-0.306E-03
 d Force =-0.8861839E+00[-0.923E+00,-0.849E+00]  d Ewald  =-0.8854377E+00-0.746E-03
 


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


    POTLOK:  cpu time      0.2194: real time      0.2194


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.566973  see above
  kinetic energy EKIN   =         1.182207
  kin. lattice  EKIN_LAT=         0.000000  (temperature 9145.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.384766 eV

  maximum distance moved by ions :      0.60E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1372: real time      0.1372
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time     11.1918: real time     11.1978


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1279
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2238: real time      0.2239
    MIXING:  cpu time      0.1972: real time      0.1972
    --------------------------------------------
      LOOP:  cpu time      0.6691: real time      0.6693

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8468782E-01  (-0.2193210E+00)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9603536 magnetization 

 Broyden mixing:
  rms(total) = 0.25242E-01    rms(broyden)= 0.25216E-01
  rms(prec ) = 0.32622E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -102.58223165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.27170527
  PAW double counting   =        80.47949547      -96.10145592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.61612939
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65166023 eV

  energy without entropy =       -3.65166023  energy(sigma->0) =       -3.65166023


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2217: real time      0.2217
    MIXING:  cpu time      0.1990: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time      0.6684: real time      0.6686

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2888115E-03  (-0.1238234E-02)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9592323 magnetization 

 Broyden mixing:
  rms(total) = 0.15559E-01    rms(broyden)= 0.15554E-01
  rms(prec ) = 0.20662E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1997
  2.1997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -102.76312330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.28428487
  PAW double counting   =        81.15159183      -96.74698528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.47409554
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65137142 eV

  energy without entropy =       -3.65137142  energy(sigma->0) =       -3.65137142


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1280: real time      0.1281
    SETDIJ:  cpu time      0.0644: real time      0.0645
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2285: real time      0.2286
    MIXING:  cpu time      0.2000: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      0.6829: real time      0.6831

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.1201820E-02  (-0.1907573E-03)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9587006 magnetization 

 Broyden mixing:
  rms(total) = 0.26270E-02    rms(broyden)= 0.26252E-02
  rms(prec ) = 0.45087E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6148
  0.8480  2.3816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -103.09582969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.31137378
  PAW double counting   =        82.06492914      -97.64057902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.18701982
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65016960 eV

  energy without entropy =       -3.65016960  energy(sigma->0) =       -3.65016960


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1280: real time      0.1281
    SETDIJ:  cpu time      0.0647: real time      0.0648
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2240: real time      0.2242
    MIXING:  cpu time      0.2003: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      0.6788: real time      0.6792

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.4959019E-04  (-0.7533993E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9590311 magnetization 

 Broyden mixing:
  rms(total) = 0.15395E-02    rms(broyden)= 0.15391E-02
  rms(prec ) = 0.29933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5961
  2.3312  1.0611  1.3961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -103.12232266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.31242177
  PAW double counting   =        82.08900365      -97.66392353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.16225524
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65012001 eV

  energy without entropy =       -3.65012001  energy(sigma->0) =       -3.65012001


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2223: real time      0.2223
    MIXING:  cpu time      0.2034: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time      0.6730: real time      0.6732

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1597447E-04  (-0.6521089E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9594067 magnetization 

 Broyden mixing:
  rms(total) = 0.76556E-03    rms(broyden)= 0.76312E-03
  rms(prec ) = 0.17249E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8190
  2.4784  2.4784  1.1596  1.1596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -103.14454770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.31269485
  PAW double counting   =        82.01533640      -97.59271071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.13783287
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65010403 eV

  energy without entropy =       -3.65010403  energy(sigma->0) =       -3.65010403


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1286: real time      0.1286
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0618: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2283: real time      0.2284
    MIXING:  cpu time      0.2051: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time      0.6886: real time      0.6888

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2471473E-04  (-0.3296033E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9595832 magnetization 

 Broyden mixing:
  rms(total) = 0.33827E-03    rms(broyden)= 0.33609E-03
  rms(prec ) = 0.81234E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8564
  3.1808  2.6858  1.4533  0.9810  0.9810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -103.17662609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.31441723
  PAW double counting   =        81.92970855      -97.51021699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.10436745
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65012875 eV

  energy without entropy =       -3.65012875  energy(sigma->0) =       -3.65012875


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0648: real time      0.0649
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2264: real time      0.2265
    MIXING:  cpu time      0.2064: real time      0.2064
    --------------------------------------------
      LOOP:  cpu time      0.6870: real time      0.6872

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3900904E-04  (-0.6965947E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9596414 magnetization 

 Broyden mixing:
  rms(total) = 0.25707E-03    rms(broyden)= 0.25644E-03
  rms(prec ) = 0.59827E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3129
  5.1386  2.9517  2.5146  0.9910  1.1407  1.1407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -103.18470614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.31481794
  PAW double counting   =        81.92479878      -97.50554082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.09649352
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65016775 eV

  energy without entropy =       -3.65016775  energy(sigma->0) =       -3.65016775


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




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1298: real time      0.1299
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2230: real time      0.2231
    MIXING:  cpu time      0.2082: real time      0.2082
    --------------------------------------------
      LOOP:  cpu time      0.6874: real time      0.6876

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.9697747E-04  (-0.2164569E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9595526 magnetization 

 Broyden mixing:
  rms(total) = 0.31953E-03    rms(broyden)= 0.31944E-03
  rms(prec ) = 0.45906E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1507
  5.1033  2.9683  2.5099  1.5956  0.9756  0.9756  0.9263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -103.18465127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.31453808
  PAW double counting   =        81.93775228      -97.51795394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.09690587
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65026473 eV

  energy without entropy =       -3.65026473  energy(sigma->0) =       -3.65026473


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




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    SETDIJ:  cpu time      0.0648: real time      0.0649
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2289: real time      0.2289
    MIXING:  cpu time      0.2094: real time      0.2094
    --------------------------------------------
      LOOP:  cpu time      0.6929: real time      0.6931

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2681140E-04  (-0.4416451E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9596077 magnetization 

 Broyden mixing:
  rms(total) = 0.22055E-03    rms(broyden)= 0.22048E-03
  rms(prec ) = 0.31637E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4397
  6.7576  3.5710  2.4065  2.4065  1.4429  0.9676  0.9676  0.9978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -103.18138295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.31405932
  PAW double counting   =        81.94304744      -97.52301583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.09995553
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65029154 eV

  energy without entropy =       -3.65029154  energy(sigma->0) =       -3.65029154


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




--------------------------------------- Iteration     24(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2210: real time      0.2211
    MIXING:  cpu time      0.2120: real time      0.2120
    --------------------------------------------
      LOOP:  cpu time      0.6875: real time      0.6878

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2565265E-04  (-0.2982020E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9596111 magnetization 

 Broyden mixing:
  rms(total) = 0.13259E-03    rms(broyden)= 0.13258E-03
  rms(prec ) = 0.18113E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4891
  7.8842  3.8780  2.6162  2.6162  1.4375  1.0542  1.0147  0.9506  0.9506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -103.18391371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.31427909
  PAW double counting   =        81.94457081      -97.52462962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.09757976
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65031720 eV

  energy without entropy =       -3.65031720  energy(sigma->0) =       -3.65031720


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




--------------------------------------- Iteration     24(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1272
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2227: real time      0.2230
    MIXING:  cpu time      0.2144: real time      0.2144
    --------------------------------------------
      LOOP:  cpu time      0.6845: real time      0.6848

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1095679E-04  (-0.7585460E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9596158 magnetization 

 Broyden mixing:
  rms(total) = 0.75048E-04    rms(broyden)= 0.75034E-04
  rms(prec ) = 0.99149E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7457
  8.8273  4.7915  3.2411  2.5500  2.5500  1.6134  0.9858  0.9858  1.0013  0.9112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -103.18346655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.31429825
  PAW double counting   =        81.94228103      -97.52241491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.09798198
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65032815 eV

  energy without entropy =       -3.65032815  energy(sigma->0) =       -3.65032815


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




--------------------------------------- Iteration     24(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2213: real time      0.2214
    MIXING:  cpu time      0.2174: real time      0.2174
    --------------------------------------------
      LOOP:  cpu time      0.6870: real time      0.6872

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9998149E-05  (-0.9733127E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9596139 magnetization 

 Broyden mixing:
  rms(total) = 0.26466E-04    rms(broyden)= 0.26463E-04
  rms(prec ) = 0.33721E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6926
  9.1933  5.5200  2.9304  2.9304  2.4784  1.4814  1.1480  1.0058  1.0058  1.0255
  0.8992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -103.18245144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.31420778
  PAW double counting   =        81.93665088      -97.51690999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.09879138
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65033815 eV

  energy without entropy =       -3.65033815  energy(sigma->0) =       -3.65033815


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




--------------------------------------- Iteration     24(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1298: real time      0.1300
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2563: real time      0.2565

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.9267521E-06  (-0.4075746E-08)
 number of electron       4.0000005 magnetization 
 augmentation part        0.9596139 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -3.39018745
  -Hartree energ DENC   =      -103.18227520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.31421914
  PAW double counting   =        81.93780240      -97.51805699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.09898443
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.65033908 eV

  energy without entropy =       -3.65033908  energy(sigma->0) =       -3.65033908


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -70.4374       2 -36.8339
 
 
 
 E-fermi :  -3.9729     XC(G=0):  -0.5319     alpha+bet : -0.1025

 val. band max:       -4.2155306301   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.6576735165   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.5578571136
 Fermi energy:        -3.9729237707

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.3340      2.00000
      2      -4.2155      2.00000
      3      -1.6577      0.00000
      4      -0.4118      0.00000
      5      -0.4118      0.00000
      6      -0.0012      0.00000
      7       0.6385      0.00000
      8       0.7241      0.00000
      9       0.9297      0.00000
     10       1.1650      0.00000
     11       1.1650      0.00000
     12       1.2553      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
-43.764   1.974  -0.000   0.027   0.000
  1.974  -8.250  -0.000   0.087   0.000
 -0.000  -0.000   0.135  -0.000   0.000
  0.027   0.087  -0.000   0.139   0.000
  0.000   0.000   0.000   0.000   0.135
 total augmentation occupancy for first ion, spin component:            1
  2.000   0.000   0.000  -0.060  -0.000
  0.000   0.801  -0.000   0.132   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.060   0.132  -0.000   0.024   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2631: real time      0.2631
    FORLOC:  cpu time      0.0262: real time      0.0263
    FORNL :  cpu time      0.0320: real time      0.0320
    STRESS:  cpu time      0.2862: real time      0.2862
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2219: real time      0.2219
    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     0.02340     0.02340     0.02340
  Ewald      -9.16222    -9.16222    14.93426    -0.00000    -0.00000     0.00000
  Hartree    28.54948    28.54948    46.08291     0.00000    -0.00000     0.00000
  E(xc)     -15.89629   -15.89629   -15.77127     0.00000    -0.00000     0.00000
  Local     -49.63331   -49.63331   -93.23596    -0.00000     0.00000    -0.00000
  n-local   -19.27237   -19.27237   -20.48636     0.00000     0.00000    -0.00000
  augment    17.73725    17.73725    17.85692     0.00000    -0.00000     0.00000
  Kinetic    47.64527    47.64527    48.79070     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00878    -0.00878    -1.80540     0.00000     0.00000    -0.00000
  in kB      -0.00814    -0.00814    -1.67395     0.00000     0.00000    -0.00000
  external pressure =       -0.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.76 kB
  total pressure  =      0.20 kB
  Total+kin.    -0.008      -0.008       0.602       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.916E-08 -.842E-07 0.206E+02   -.568E-08 0.522E-07 -.128E+02   -.307E-08 0.283E-07 -.693E+01   0.691E-13 -.645E-12 0.163E-03
   -.573E-08 0.527E-07 -.129E+02   0.568E-08 -.522E-07 0.128E+02   -.348E-09 0.323E-08 -.786E+00   -.224E-13 0.242E-12 0.525E-04
 -----------------------------------------------------------------------------------------------
   0.343E-08 -.315E-07 0.772E+01   -.178E-17 0.144E-17 0.000E+00   -.342E-08 0.315E-07 -.772E+01   0.467E-13 -.403E-12 0.216E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.72169         0.000000     -0.000000      0.912746
      6.00000      6.00000      6.54698        -0.000000      0.000000     -0.913315
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000569


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.65033908 eV

  energy  without entropy=       -3.65033908  energy(sigma->0) =       -3.65033908
 d Force = 0.8292023E-01[ 0.751E-01, 0.907E-01]  d Energy = 0.8336649E-01-0.446E-03
 d Force =-0.1004197E+01[-0.105E+01,-0.959E+00]  d Ewald  =-0.1003207E+01-0.990E-03
 


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


    POTLOK:  cpu time      0.2212: real time      0.2212


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.650339  see above
  kinetic energy EKIN   =         1.264995
  kin. lattice  EKIN_LAT=         0.000000  (temperature 9786.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.385344 eV

  maximum distance moved by ions :      0.62E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1381: real time      0.1381
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0125: real time      0.0125
     LOOP+:  cpu time      9.7807: real time      9.7854


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1281: real time      0.1281
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2212: real time      0.2212
    MIXING:  cpu time      0.1976: real time      0.1976
    --------------------------------------------
      LOOP:  cpu time      0.6669: real time      0.6671

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6775889E-01  (-0.2363835E+00)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9508794 magnetization 

 Broyden mixing:
  rms(total) = 0.27984E-01    rms(broyden)= 0.27951E-01
  rms(prec ) = 0.35492E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.13449347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.34093786
  PAW double counting   =        81.93929026      -97.51957613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.37692972
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71809704 eV

  energy without entropy =       -3.71809704  energy(sigma->0) =       -3.71809704


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1296: real time      0.1297
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2283: real time      0.2284
    MIXING:  cpu time      0.1989: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time      0.6836: real time      0.6837

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.2908662E-03  (-0.1443902E-02)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9497393 magnetization 

 Broyden mixing:
  rms(total) = 0.17277E-01    rms(broyden)= 0.17269E-01
  rms(prec ) = 0.22485E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2279
  2.2279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.34293569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.35638506
  PAW double counting   =        82.76144065      -98.31112490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.21424546
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71780618 eV

  energy without entropy =       -3.71780618  energy(sigma->0) =       -3.71780618


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    SETDIJ:  cpu time      0.0647: real time      0.0648
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2227: real time      0.2227
    MIXING:  cpu time      0.1999: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      0.6771: real time      0.6773

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.1304909E-02  (-0.2334252E-03)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9490740 magnetization 

 Broyden mixing:
  rms(total) = 0.31596E-02    rms(broyden)= 0.31568E-02
  rms(prec ) = 0.50536E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5995
  0.8306  2.3685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.71929034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.38770507
  PAW double counting   =        83.87867616      -99.40373476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.89253156
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71650127 eV

  energy without entropy =       -3.71650127  energy(sigma->0) =       -3.71650127


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1282: real time      0.1282
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2290: real time      0.2291
    MIXING:  cpu time      0.2019: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time      0.6857: real time      0.6859

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.5175757E-04  (-0.8053805E-05)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9494417 magnetization 

 Broyden mixing:
  rms(total) = 0.17543E-02    rms(broyden)= 0.17540E-02
  rms(prec ) = 0.32714E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6018
  2.3395  1.0634  1.4024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.73902313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.38808354
  PAW double counting   =        83.89539207      -99.41942354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.87415261
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71644951 eV

  energy without entropy =       -3.71644951  energy(sigma->0) =       -3.71644951


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2287: real time      0.2288
    MIXING:  cpu time      0.2029: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time      0.6794: real time      0.6795

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2355286E-04  (-0.8173887E-05)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9498405 magnetization 

 Broyden mixing:
  rms(total) = 0.77546E-03    rms(broyden)= 0.77274E-03
  rms(prec ) = 0.17907E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8516
  2.5473  2.5473  1.1558  1.1558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.76213950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.38821919
  PAW double counting   =        83.83308611      -99.35873507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.84953084
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71642596 eV

  energy without entropy =       -3.71642596  energy(sigma->0) =       -3.71642596


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1299: real time      0.1300
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2230: real time      0.2230
    MIXING:  cpu time      0.2038: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time      0.6842: real time      0.6844

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3435662E-04  (-0.3831637E-05)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9500659 magnetization 

 Broyden mixing:
  rms(total) = 0.42564E-03    rms(broyden)= 0.42321E-03
  rms(prec ) = 0.87516E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8622
  3.2186  2.6828  1.4738  0.9950  0.9409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.79436696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.38973649
  PAW double counting   =        83.73371920      -99.26244952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.81577368
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71646031 eV

  energy without entropy =       -3.71646031  energy(sigma->0) =       -3.71646031


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




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1322: real time      0.1323
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0626: real time      0.0627
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2377: real time      0.2380
    MIXING:  cpu time      0.2051: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time      0.7032: real time      0.7035

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4621449E-04  (-0.9812860E-06)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9501199 magnetization 

 Broyden mixing:
  rms(total) = 0.26181E-03    rms(broyden)= 0.26104E-03
  rms(prec ) = 0.61159E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2641
  5.0106  2.7939  2.4591  0.9747  1.1732  1.1732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.80422971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.39032381
  PAW double counting   =        83.73342712      -99.26236871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.80633319
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71650653 eV

  energy without entropy =       -3.71650653  energy(sigma->0) =       -3.71650653


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




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1319: real time      0.1320
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0624: real time      0.0624
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2330: real time      0.2330
    MIXING:  cpu time      0.2073: real time      0.2074
    --------------------------------------------
      LOOP:  cpu time      0.6993: real time      0.6995

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1067130E-03  (-0.2301378E-05)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9500342 magnetization 

 Broyden mixing:
  rms(total) = 0.31403E-03    rms(broyden)= 0.31394E-03
  rms(prec ) = 0.45737E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1349
  5.1336  2.9355  2.5343  1.5354  0.9740  0.9740  0.8572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.80330302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.38995309
  PAW double counting   =        83.74128722      -99.27011889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.80710580
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71661324 eV

  energy without entropy =       -3.71661324  energy(sigma->0) =       -3.71661324


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




--------------------------------------- Iteration     25(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1287: real time      0.1287
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2349: real time      0.2350
    MIXING:  cpu time      0.2083: real time      0.2083
    --------------------------------------------
      LOOP:  cpu time      0.6983: real time      0.6985

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2878763E-04  (-0.2958884E-06)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9500640 magnetization 

 Broyden mixing:
  rms(total) = 0.14283E-03    rms(broyden)= 0.14280E-03
  rms(prec ) = 0.23952E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4154
  6.6969  3.5799  2.4588  2.1288  1.5005  0.9729  0.9729  1.0128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.80007394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.38952797
  PAW double counting   =        83.75122860      -99.27967256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.81032625
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71664203 eV

  energy without entropy =       -3.71664203  energy(sigma->0) =       -3.71664203


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




--------------------------------------- Iteration     25(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1283: real time      0.1283
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0623: real time      0.0623
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2453: real time      0.2453
    MIXING:  cpu time      0.2381: real time      0.2382
    --------------------------------------------
      LOOP:  cpu time      0.7386: real time      0.7388

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3035658E-04  (-0.3083491E-06)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9500682 magnetization 

 Broyden mixing:
  rms(total) = 0.97628E-04    rms(broyden)= 0.97621E-04
  rms(prec ) = 0.14711E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5238
  8.0401  3.9279  2.6454  2.6454  1.5253  1.0133  1.0133  0.9520  0.9520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.80204462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.38967227
  PAW double counting   =        83.75350427      -99.28193526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.80854321
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71667239 eV

  energy without entropy =       -3.71667239  energy(sigma->0) =       -3.71667239


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




--------------------------------------- Iteration     25(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1301: real time      0.1302
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2333: real time      0.2333
    MIXING:  cpu time      0.2157: real time      0.2157
    --------------------------------------------
      LOOP:  cpu time      0.7052: real time      0.7054

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1277850E-04  (-0.9400896E-07)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9500829 magnetization 

 Broyden mixing:
  rms(total) = 0.78091E-04    rms(broyden)= 0.78054E-04
  rms(prec ) = 0.98328E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7842
  8.8949  4.8708  3.0753  3.0753  2.4638  1.5954  0.9840  0.9840  0.9769  0.9217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.80215110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.38973789
  PAW double counting   =        83.75250256      -99.28095399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.80849468
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71668516 eV

  energy without entropy =       -3.71668516  energy(sigma->0) =       -3.71668516


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




--------------------------------------- Iteration     25(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1346: real time      0.1347
    SETDIJ:  cpu time      0.0651: real time      0.0650
     EDDAV:  cpu time      0.0562: real time      0.0562
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2303: real time      0.2304
    MIXING:  cpu time      0.2150: real time      0.2150
    --------------------------------------------
      LOOP:  cpu time      0.7012: real time      0.7014

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1067414E-04  (-0.9733741E-07)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9500859 magnetization 

 Broyden mixing:
  rms(total) = 0.41862E-04    rms(broyden)= 0.41848E-04
  rms(prec ) = 0.47335E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7046
  9.2250  5.5562  3.0387  2.9185  2.4984  1.5589  0.9914  0.9914  1.0414  1.0414
  0.8897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.79981785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.38952212
  PAW double counting   =        83.74452725      -99.27315473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.81044680
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71669584 eV

  energy without entropy =       -3.71669584  energy(sigma->0) =       -3.71669584


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




--------------------------------------- Iteration     25(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1281: real time      0.1282
    SETDIJ:  cpu time      0.0651: real time      0.0654
     EDDAV:  cpu time      0.0618: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2550: real time      0.2555

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.6070959E-06  (-0.2848678E-08)
 number of electron       4.0000007 magnetization 
 augmentation part        0.9500859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -2.25446929
  -Hartree energ DENC   =      -104.80035753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.38958881
  PAW double counting   =        83.74599001      -99.27461941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.80997248
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.71669645 eV

  energy without entropy =       -3.71669645  energy(sigma->0) =       -3.71669645


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -70.2505       2 -36.8085
 
 
 
 E-fermi :  -3.9449     XC(G=0):  -0.5191     alpha+bet : -0.1025

 val. band max:       -4.2595933132   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.5857190249   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.6738742883
 Fermi energy:        -3.9449024111

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.1454      2.00000
      2      -4.2596      2.00000
      3      -1.5857      0.00000
      4      -0.3716      0.00000
      5      -0.3716      0.00000
      6       0.0117      0.00000
      7       0.6657      0.00000
      8       0.7356      0.00000
      9       0.9314      0.00000
     10       1.1793      0.00000
     11       1.1793      0.00000
     12       1.2656      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
-43.669   2.012  -0.000   0.026   0.000
  2.012  -8.290  -0.000   0.089   0.000
 -0.000  -0.000   0.130  -0.000   0.000
  0.026   0.089  -0.000   0.133   0.000
  0.000   0.000   0.000   0.000   0.130
 total augmentation occupancy for first ion, spin component:            1
  2.000   0.002   0.000  -0.060  -0.000
  0.002   0.862  -0.000   0.150   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.060   0.150  -0.000   0.028   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2841: real time      0.2841
    FORLOC:  cpu time      0.0270: real time      0.0270
    FORNL :  cpu time      0.0324: real time      0.0324
    STRESS:  cpu time      0.2842: real time      0.2842
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2321: real time      0.2322
    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     0.02340     0.02340     0.02340
  Ewald      -9.15524    -9.15524    16.05600    -0.00000    -0.00000     0.00000
  Hartree    29.05600    29.05600    46.68805     0.00000    -0.00000     0.00000
  E(xc)     -15.97995   -15.97995   -15.85475    -0.00000    -0.00000     0.00000
  Local     -50.18346   -50.18346   -94.79699    -0.00000     0.00000    -0.00000
  n-local   -19.96684   -19.96684   -21.41542     0.00000     0.00000    -0.00000
  augment    17.53663    17.53663    17.65943    -0.00000    -0.00000     0.00000
  Kinetic    48.65959    48.65959    50.39789    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00987    -0.00987    -1.24240    -0.00000     0.00000     0.00000
  in kB      -0.00915    -0.00915    -1.15194    -0.00000     0.00000     0.00000
  external pressure =       -0.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.81 kB
  total pressure  =      0.42 kB
  Total+kin.    -0.009      -0.009       1.265      -0.000       0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.106E-07 -.981E-07 0.222E+02   -.675E-08 0.622E-07 -.141E+02   -.327E-08 0.331E-07 -.748E+01   0.131E-12 -.172E-11 0.376E-04
   -.664E-08 0.612E-07 -.138E+02   0.675E-08 -.622E-07 0.141E+02   -.411E-09 0.381E-08 -.859E+00   0.311E-13 -.450E-12 0.156E-04
 -----------------------------------------------------------------------------------------------
   0.399E-08 -.368E-07 0.833E+01   -.178E-17 0.145E-17 0.000E+00   -.368E-08 0.369E-07 -.833E+01   0.162E-12 -.217E-11 0.532E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.73227         0.000000     -0.000000      0.637875
      6.00000      6.00000      6.47280        -0.000000      0.000000     -0.637439
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000436


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.71669645 eV

  energy  without entropy=       -3.71669645  energy(sigma->0) =       -3.71669645
 d Force = 0.6572373E-01[ 0.540E-01, 0.774E-01]  d Energy = 0.6635737E-01-0.634E-03
 d Force =-0.1137020E+01[-0.119E+01,-0.108E+01]  d Ewald  =-0.1135718E+01-0.130E-02
 


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


    POTLOK:  cpu time      0.2349: real time      0.2349


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.716696  see above
  kinetic energy EKIN   =         1.330572
  kin. lattice  EKIN_LAT=         0.000000  (temperature10293.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.386125 eV

  maximum distance moved by ions :      0.63E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1669: real time      0.1669
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0124: real time      0.0125
     LOOP+:  cpu time      9.9881: real time      9.9929


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1276
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2250: real time      0.2251
    MIXING:  cpu time      0.1974: real time      0.1974
    --------------------------------------------
      LOOP:  cpu time      0.6704: real time      0.6707

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4056665E-01  (-0.2504296E+00)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9395003 magnetization 

 Broyden mixing:
  rms(total) = 0.30857E-01    rms(broyden)= 0.30809E-01
  rms(prec ) = 0.38360E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -105.83422348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.41816759
  PAW double counting   =        83.74746865      -99.27616321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.12720343
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75726249 eV

  energy without entropy =       -3.75726249  energy(sigma->0) =       -3.75726249


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1299: real time      0.1300
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0622: real time      0.0622
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2370: real time      0.2371
    MIXING:  cpu time      0.1986: real time      0.1986
    --------------------------------------------
      LOOP:  cpu time      0.6937: real time      0.6939

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.2290727E-03  (-0.1678864E-02)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9382115 magnetization 

 Broyden mixing:
  rms(total) = 0.19134E-01    rms(broyden)= 0.19122E-01
  rms(prec ) = 0.24377E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2446
  2.2446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -106.06995812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.43663925
  PAW double counting   =        84.74572691     -100.23980627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.94432659
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75703342 eV

  energy without entropy =       -3.75703342  energy(sigma->0) =       -3.75703342


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1288: real time      0.1289
    SETDIJ:  cpu time      0.0647: real time      0.0649
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2239: real time      0.2239
    MIXING:  cpu time      0.1997: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time      0.6792: real time      0.6796

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.1362525E-02  (-0.2815239E-03)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9373362 magnetization 

 Broyden mixing:
  rms(total) = 0.38624E-02    rms(broyden)= 0.38581E-02
  rms(prec ) = 0.58019E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5871
  0.8166  2.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -106.49002810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.47249004
  PAW double counting   =        86.11222856     -101.57529534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.58975745
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75567089 eV

  energy without entropy =       -3.75567089  energy(sigma->0) =       -3.75567089


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1277
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2277: real time      0.2278
    MIXING:  cpu time      0.2007: real time      0.2007
    --------------------------------------------
      LOOP:  cpu time      0.6823: real time      0.6825

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.6078359E-04  (-0.9295732E-05)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9377016 magnetization 

 Broyden mixing:
  rms(total) = 0.20610E-02    rms(broyden)= 0.20609E-02
  rms(prec ) = 0.36269E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6321
  2.3570  1.0325  1.5067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -106.50370471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.47220243
  PAW double counting   =        86.12783568     -101.58940695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.57722796
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75561011 eV

  energy without entropy =       -3.75561011  energy(sigma->0) =       -3.75561011


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1271
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2252: real time      0.2252
    MIXING:  cpu time      0.2013: real time      0.2013
    --------------------------------------------
      LOOP:  cpu time      0.6740: real time      0.6741

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3560368E-04  (-0.1102419E-04)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9381436 magnetization 

 Broyden mixing:
  rms(total) = 0.80175E-03    rms(broyden)= 0.79887E-03
  rms(prec ) = 0.18307E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8438
  2.4930  2.4930  1.0683  1.3206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -106.52904688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.47221568
  PAW double counting   =        86.08951897     -101.55140430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.55154938
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75557450 eV

  energy without entropy =       -3.75557450  energy(sigma->0) =       -3.75557450


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1447: real time      0.1448
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2363: real time      0.2363
    MIXING:  cpu time      0.2046: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time      0.7120: real time      0.7122

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4465469E-04  (-0.4386361E-05)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9383798 magnetization 

 Broyden mixing:
  rms(total) = 0.40005E-03    rms(broyden)= 0.39729E-03
  rms(prec ) = 0.86886E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9238
  3.4775  2.6274  1.5500  0.9821  0.9821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -106.56047896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.47359460
  PAW double counting   =        85.98177126     -101.44657889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.51861857
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75561916 eV

  energy without entropy =       -3.75561916  energy(sigma->0) =       -3.75561916


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




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2290: real time      0.2293
    MIXING:  cpu time      0.2061: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time      0.6890: real time      0.6895

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4890178E-04  (-0.1133578E-05)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9384405 magnetization 

 Broyden mixing:
  rms(total) = 0.24898E-03    rms(broyden)= 0.24796E-03
  rms(prec ) = 0.60007E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2848
  4.9528  2.9009  2.4344  0.9865  1.0697  1.3643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -106.57264409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.47428853
  PAW double counting   =        85.98229641     -101.44733594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.50696437
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75566806 eV

  energy without entropy =       -3.75566806  energy(sigma->0) =       -3.75566806


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




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1301: real time      0.1302
    SETDIJ:  cpu time      0.0648: real time      0.0649
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2218: real time      0.2218
    MIXING:  cpu time      0.2075: real time      0.2076
    --------------------------------------------
      LOOP:  cpu time      0.6862: real time      0.6864

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1179404E-03  (-0.2585647E-05)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9383629 magnetization 

 Broyden mixing:
  rms(total) = 0.28576E-03    rms(broyden)= 0.28569E-03
  rms(prec ) = 0.42358E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1958
  5.1149  3.1198  2.5740  1.6385  0.9873  0.9873  0.9484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -106.56893121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.47373312
  PAW double counting   =        85.99062954     -101.45578093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.51012792
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75578600 eV

  energy without entropy =       -3.75578600  energy(sigma->0) =       -3.75578600


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




--------------------------------------- Iteration     26(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2268: real time      0.2268
    MIXING:  cpu time      0.2090: real time      0.2090
    --------------------------------------------
      LOOP:  cpu time      0.6899: real time      0.6900

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3587455E-04  (-0.4781181E-06)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9383988 magnetization 

 Broyden mixing:
  rms(total) = 0.24260E-03    rms(broyden)= 0.24256E-03
  rms(prec ) = 0.33310E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4714
  6.9036  3.6329  2.4100  2.3174  1.5366  0.9759  0.9759  1.0188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -106.56600308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.47327834
  PAW double counting   =        86.00529515     -101.46988345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.51320023
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75582188 eV

  energy without entropy =       -3.75582188  energy(sigma->0) =       -3.75582188


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




--------------------------------------- Iteration     26(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2238: real time      0.2238
    MIXING:  cpu time      0.2110: real time      0.2110
    --------------------------------------------
      LOOP:  cpu time      0.6889: real time      0.6891

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2449643E-04  (-0.3060469E-06)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9384034 magnetization 

 Broyden mixing:
  rms(total) = 0.89628E-04    rms(broyden)= 0.89613E-04
  rms(prec ) = 0.13583E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4953
  7.9637  3.7887  2.6126  2.6126  1.5399  1.0139  1.0139  0.9564  0.9564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -106.56868199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.47353033
  PAW double counting   =        86.00164779     -101.46632694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.51070696
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75584637 eV

  energy without entropy =       -3.75584637  energy(sigma->0) =       -3.75584637


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




--------------------------------------- Iteration     26(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1281
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2283: real time      0.2284
    MIXING:  cpu time      0.2145: real time      0.2146
    --------------------------------------------
      LOOP:  cpu time      0.6968: real time      0.6976

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1064700E-04  (-0.5826919E-07)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9384143 magnetization 

 Broyden mixing:
  rms(total) = 0.69277E-04    rms(broyden)= 0.69239E-04
  rms(prec ) = 0.93625E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7909
  9.0305  4.9388  2.9703  2.9703  2.5220  1.5898  0.9965  0.9965  0.9788  0.9159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -106.56837606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.47354351
  PAW double counting   =        85.99976308     -101.46448089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.51099805
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75585702 eV

  energy without entropy =       -3.75585702  energy(sigma->0) =       -3.75585702


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




--------------------------------------- Iteration     26(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2227: real time      0.2228
    MIXING:  cpu time      0.2163: real time      0.2163
    --------------------------------------------
      LOOP:  cpu time      0.6871: real time      0.6873

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1095496E-04  (-0.9993676E-07)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9384123 magnetization 

 Broyden mixing:
  rms(total) = 0.38216E-04    rms(broyden)= 0.38213E-04
  rms(prec ) = 0.46586E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6878
  9.2390  5.4538  2.9427  2.9427  2.5101  1.5836  0.9981  0.9981  1.0081  1.0081
  0.8816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -106.56653694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.47340646
  PAW double counting   =        85.99347448     -101.45843209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.51247127
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75586797 eV

  energy without entropy =       -3.75586797  energy(sigma->0) =       -3.75586797


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




--------------------------------------- Iteration     26(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1270
    SETDIJ:  cpu time      0.0649: real time      0.0650
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2537: real time      0.2538

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.9089443E-06  (-0.3363272E-08)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9384123 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        -0.97245205
  -Hartree energ DENC   =      -106.56675708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.47343067
  PAW double counting   =        85.99401575     -101.45895720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.51229243
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75586888 eV

  energy without entropy =       -3.75586888  energy(sigma->0) =       -3.75586888


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -70.0595       2 -36.8009
 
 
 
 E-fermi :  -3.9430     XC(G=0):  -0.5068     alpha+bet : -0.1025

 val. band max:       -4.3034912497   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.5159911248   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.7875001249
 Fermi energy:        -3.9429678873

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.9527      2.00000
      2      -4.3035      2.00000
      3      -1.5160      0.00000
      4      -0.3327      0.00000
      5      -0.3327      0.00000
      6       0.0244      0.00000
      7       0.6914      0.00000
      8       0.7480      0.00000
      9       0.9336      0.00000
     10       1.1923      0.00000
     11       1.1923      0.00000
     12       1.2731      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
-43.574   2.052  -0.000   0.023   0.000
  2.052  -8.334  -0.000   0.091   0.000
 -0.000  -0.000   0.123  -0.000   0.000
  0.023   0.091  -0.000   0.125   0.000
  0.000   0.000   0.000   0.000   0.123
 total augmentation occupancy for first ion, spin component:            1
  2.000   0.005   0.000  -0.059  -0.000
  0.005   0.937  -0.000   0.172   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.059   0.172  -0.000   0.033   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.3058: real time      0.3060
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.2847: real time      0.2847
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2214: real time      0.2214
    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     0.02340     0.02340     0.02340
  Ewald      -9.14835    -9.14835    17.32424    -0.00000    -0.00000     0.00000
  Hartree    29.61719    29.61719    47.33204    -0.00000    -0.00000     0.00000
  E(xc)     -16.07354   -16.07354   -15.94814     0.00000    -0.00000     0.00000
  Local     -50.79400   -50.79400   -96.47857    -0.00000     0.00000    -0.00000
  n-local   -20.81145   -20.81145   -22.56095     0.00000     0.00000    -0.00000
  augment    17.29300    17.29300    17.41713     0.00000     0.00000     0.00000
  Kinetic    49.88257    49.88257    52.35273     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01117    -0.01117    -0.53812     0.00000     0.00000     0.00000
  in kB      -0.01036    -0.01036    -0.49894     0.00000     0.00000     0.00000
  external pressure =       -0.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.84 kB
  total pressure  =      0.67 kB
  Total+kin.    -0.010      -0.010       2.019       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.124E-07 -.115E-06 0.240E+02   -.809E-08 0.748E-07 -.156E+02   -.431E-08 0.388E-07 -.811E+01   -.155E-13 0.168E-12 0.227E-04
   -.773E-08 0.715E-07 -.149E+02   0.809E-08 -.748E-07 0.156E+02   -.491E-09 0.451E-08 -.938E+00   0.331E-13 -.303E-12 0.394E-04
 -----------------------------------------------------------------------------------------------
   0.468E-08 -.433E-07 0.905E+01   -.177E-17 0.146E-17 0.000E+00   -.480E-08 0.433E-07 -.905E+01   0.175E-13 -.135E-12 0.621E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.74307         0.000000     -0.000000      0.247893
      6.00000      6.00000      6.39708        -0.000000      0.000000     -0.247693
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000200


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.75586888 eV

  energy  without entropy=       -3.75586888  energy(sigma->0) =       -3.75586888
 d Force = 0.3829491E-01[ 0.214E-01, 0.552E-01]  d Energy = 0.3917244E-01-0.878E-03
 d Force =-0.1283704E+01[-0.135E+01,-0.122E+01]  d Ewald  =-0.1282017E+01-0.169E-02
 


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


    POTLOK:  cpu time      0.2185: real time      0.2188


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.755869  see above
  kinetic energy EKIN   =         1.368748
  kin. lattice  EKIN_LAT=         0.000000  (temperature10589.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.387121 eV

  maximum distance moved by ions :      0.64E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1367: real time      0.1367
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0126: real time      0.0126
     LOOP+:  cpu time      9.8781: real time      9.8837


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1279
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2384: real time      0.2385
    MIXING:  cpu time      0.1991: real time      0.1992
    --------------------------------------------
      LOOP:  cpu time      0.6857: real time      0.6859

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6489988E-03  (-0.2591788E+00)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9255317 magnetization 

 Broyden mixing:
  rms(total) = 0.33968E-01    rms(broyden)= 0.33901E-01
  rms(prec ) = 0.41448E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -107.67651157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.50366907
  PAW double counting   =        85.99613390     -101.46106460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.87158962
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75651697 eV

  energy without entropy =       -3.75651697  energy(sigma->0) =       -3.75651697


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1271
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2233: real time      0.2234
    MIXING:  cpu time      0.1979: real time      0.1979
    --------------------------------------------
      LOOP:  cpu time      0.6747: real time      0.6748

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.1253498E-03  (-0.1924026E-02)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9243105 magnetization 

 Broyden mixing:
  rms(total) = 0.20900E-01    rms(broyden)= 0.20884E-01
  rms(prec ) = 0.26064E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2909
  2.2909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -107.94259089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.52566744
  PAW double counting   =        87.20658783     -102.63315563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.66574621
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75639162 eV

  energy without entropy =       -3.75639162  energy(sigma->0) =       -3.75639162


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1292: real time      0.1293
    SETDIJ:  cpu time      0.0647: real time      0.0648
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2281: real time      0.2282
    MIXING:  cpu time      0.1991: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time      0.6830: real time      0.6833

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.1377435E-02  (-0.3205723E-03)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9231877 magnetization 

 Broyden mixing:
  rms(total) = 0.44181E-02    rms(broyden)= 0.44124E-02
  rms(prec ) = 0.63320E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5776
  0.8148  2.3404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -108.40086580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.56546170
  PAW double counting   =        88.87178860     -104.25826107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.28598347
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75501419 eV

  energy without entropy =       -3.75501419  energy(sigma->0) =       -3.75501419


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2219: real time      0.2219
    MIXING:  cpu time      0.1997: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time      0.6758: real time      0.6760

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.6240695E-04  (-0.1067398E-04)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9235033 magnetization 

 Broyden mixing:
  rms(total) = 0.22987E-02    rms(broyden)= 0.22986E-02
  rms(prec ) = 0.38472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6882
  2.3908  1.0007  1.6731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -108.40516799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.56428840
  PAW double counting   =        88.87257612     -104.25773585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.28175831
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75495178 eV

  energy without entropy =       -3.75495178  energy(sigma->0) =       -3.75495178


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2228: real time      0.2228
    MIXING:  cpu time      0.2020: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time      0.6730: real time      0.6731

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4454459E-04  (-0.1301558E-04)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9239442 magnetization 

 Broyden mixing:
  rms(total) = 0.83265E-03    rms(broyden)= 0.83055E-03
  rms(prec ) = 0.18159E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8015
  2.3450  2.3450  1.0406  1.4753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -108.43707791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.56465641
  PAW double counting   =        88.88416515     -104.26801051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.25148621
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75490724 eV

  energy without entropy =       -3.75490724  energy(sigma->0) =       -3.75490724


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




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1298: real time      0.1299
    SETDIJ:  cpu time      0.0647: real time      0.0648
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2284: real time      0.2286
    MIXING:  cpu time      0.2042: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time      0.6890: real time      0.6893

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.6075396E-04  (-0.5516711E-05)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9241529 magnetization 

 Broyden mixing:
  rms(total) = 0.37496E-03    rms(broyden)= 0.37262E-03
  rms(prec ) = 0.85323E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0065
  3.8165  2.6055  1.6137  0.9984  0.9984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -108.46850974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.56618642
  PAW double counting   =        88.77618754     -104.16292700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.21875107
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75496799 eV

  energy without entropy =       -3.75496799  energy(sigma->0) =       -3.75496799


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




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2274: real time      0.2275
    MIXING:  cpu time      0.2054: real time      0.2055
    --------------------------------------------
      LOOP:  cpu time      0.6866: real time      0.6868

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4534563E-04  (-0.1100948E-05)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9242425 magnetization 

 Broyden mixing:
  rms(total) = 0.24470E-03    rms(broyden)= 0.24337E-03
  rms(prec ) = 0.57898E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2485
  4.6211  2.9523  2.4473  1.0051  1.0401  1.4252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -108.48135537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.56674052
  PAW double counting   =        88.77702374     -104.16375813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.20650994
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75501334 eV

  energy without entropy =       -3.75501334  energy(sigma->0) =       -3.75501334


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




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1269
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2278: real time      0.2279
    MIXING:  cpu time      0.2066: real time      0.2066
    --------------------------------------------
      LOOP:  cpu time      0.6815: real time      0.6816

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1205459E-03  (-0.2620496E-05)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9241840 magnetization 

 Broyden mixing:
  rms(total) = 0.27953E-03    rms(broyden)= 0.27951E-03
  rms(prec ) = 0.42103E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3943
  5.7319  3.2800  2.7066  1.8827  0.9795  1.0897  1.0897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -108.47460801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.56603013
  PAW double counting   =        88.78569965     -104.17242831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.21267318
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75513388 eV

  energy without entropy =       -3.75513388  energy(sigma->0) =       -3.75513388


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




--------------------------------------- Iteration     27(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1281
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0618: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2224: real time      0.2224
    MIXING:  cpu time      0.2093: real time      0.2093
    --------------------------------------------
      LOOP:  cpu time      0.6861: real time      0.6865

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4004707E-04  (-0.7955635E-06)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9242326 magnetization 

 Broyden mixing:
  rms(total) = 0.38333E-03    rms(broyden)= 0.38328E-03
  rms(prec ) = 0.49398E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6010
  7.4325  3.1600  3.1339  2.5631  1.5824  0.9935  0.9714  0.9714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -108.47173571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.56544907
  PAW double counting   =        88.79697948     -104.18324933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.21546328
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75517393 eV

  energy without entropy =       -3.75517393  energy(sigma->0) =       -3.75517393


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




--------------------------------------- Iteration     27(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1281: real time      0.1281
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2279: real time      0.2280
    MIXING:  cpu time      0.2114: real time      0.2115
    --------------------------------------------
      LOOP:  cpu time      0.6939: real time      0.6941

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2289690E-04  (-0.5700082E-06)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9242272 magnetization 

 Broyden mixing:
  rms(total) = 0.68288E-04    rms(broyden)= 0.68257E-04
  rms(prec ) = 0.10849E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4888
  7.9653  3.7344  2.6161  2.6161  1.6499  1.0098  1.0098  0.9742  0.8232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -108.47619608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.56596455
  PAW double counting   =        88.79009857     -104.17671021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.21119950
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75519683 eV

  energy without entropy =       -3.75519683  energy(sigma->0) =       -3.75519683


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




--------------------------------------- Iteration     27(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1272
    SETDIJ:  cpu time      0.0648: real time      0.0648
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2233: real time      0.2234
    MIXING:  cpu time      0.2142: real time      0.2142
    --------------------------------------------
      LOOP:  cpu time      0.6912: real time      0.6914

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.5105749E-05  (-0.1857569E-07)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9242321 magnetization 

 Broyden mixing:
  rms(total) = 0.71893E-04    rms(broyden)= 0.71877E-04
  rms(prec ) = 0.10629E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6161
  8.4923  4.1491  2.7765  2.7765  2.4711  1.6240  1.0076  1.0076  0.9896  0.8668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -108.47487883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.56589103
  PAW double counting   =        88.78868137     -104.17533232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.21240904
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75520193 eV

  energy without entropy =       -3.75520193  energy(sigma->0) =       -3.75520193


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




--------------------------------------- Iteration     27(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1281
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2276: real time      0.2277
    MIXING:  cpu time      0.2168: real time      0.2168
    --------------------------------------------
      LOOP:  cpu time      0.6926: real time      0.6928

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1136522E-04  (-0.8970974E-07)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9242389 magnetization 

 Broyden mixing:
  rms(total) = 0.40584E-04    rms(broyden)= 0.40572E-04
  rms(prec ) = 0.51483E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7019
  9.2921  5.4814  2.9747  2.7790  2.7058  1.6329  0.9619  0.9887  0.9887  0.9578
  0.9578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -108.47170469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.56561678
  PAW double counting   =        88.78408910     -104.17083386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.21522647
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75521330 eV

  energy without entropy =       -3.75521330  energy(sigma->0) =       -3.75521330


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




--------------------------------------- Iteration     27(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1269: real time      0.1269
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2530: real time      0.2531

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.8285850E-06  (-0.4290838E-08)
 number of electron       4.0000010 magnetization 
 augmentation part        0.9242389 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         0.46570240
  -Hartree energ DENC   =      -108.47246159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.56567833
  PAW double counting   =        88.78544804     -104.17216502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.21455973
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.75521413 eV

  energy without entropy =       -3.75521413  energy(sigma->0) =       -3.75521413


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.8707       2 -36.8213
 
 
 
 E-fermi :  -4.0828     XC(G=0):  -0.4949     alpha+bet : -0.1025

 val. band max:       -4.3452402137   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.4490260116   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.8962142022
 Fermi energy:        -4.0828452912

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.7620      2.00000
      2      -4.3452      2.00000
      3      -1.4490      0.00000
      4      -0.2958      0.00000
      5      -0.2958      0.00000
      6       0.0368      0.00000
      7       0.7142      0.00000
      8       0.7592      0.00000
      9       0.9347      0.00000
     10       1.2039      0.00000
     11       1.2039      0.00000
     12       1.2820      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
-43.481   2.093  -0.000   0.019   0.000
  2.093  -8.379  -0.000   0.092   0.000
 -0.000  -0.000   0.115   0.000   0.000
  0.019   0.092   0.000   0.113  -0.000
  0.000   0.000   0.000  -0.000   0.115
 total augmentation occupancy for first ion, spin component:            1
  2.000   0.008   0.000  -0.056  -0.000
  0.008   1.028  -0.000   0.201   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.056   0.201  -0.000   0.041   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2587: real time      0.2589
    FORLOC:  cpu time      0.0262: real time      0.0263
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.2846: real time      0.2847
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2211: real time      0.2211
    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     0.02340     0.02340     0.02340
  Ewald      -9.14167    -9.14167    18.74903    -0.00000    -0.00000     0.00000
  Hartree    30.23206    30.23206    48.00856     0.00000    -0.00000     0.00000
  E(xc)     -16.17709   -16.17709   -16.05123    -0.00000    -0.00000     0.00000
  Local     -51.46314   -51.46314   -98.26878    -0.00000     0.00000    -0.00000
  n-local   -21.82876   -21.82876   -23.96241     0.00000     0.00000    -0.00000
  augment    17.00021    17.00021    17.12209     0.00000     0.00000     0.00000
  Kinetic    51.34266    51.34266    54.70930    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01232    -0.01232     0.32996     0.00000    -0.00000     0.00000
  in kB      -0.01142    -0.01142     0.30593     0.00000    -0.00000     0.00000
  external pressure =        0.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.85 kB
  total pressure  =      0.95 kB
  Total+kin.    -0.011      -0.011       2.864       0.000       0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.146E-07 -.135E-06 0.260E+02   -.977E-08 0.906E-07 -.174E+02   -.464E-08 0.464E-07 -.888E+01   0.113E-12 -.596E-12 -.205E-03
   -.904E-08 0.838E-07 -.161E+02   0.977E-08 -.906E-07 0.174E+02   -.581E-09 0.533E-08 -.102E+01   0.903E-13 -.700E-12 0.376E-04
 -----------------------------------------------------------------------------------------------
   0.554E-08 -.514E-07 0.990E+01   -.166E-17 0.148E-17 0.000E+00   -.522E-08 0.517E-07 -.990E+01   0.203E-12 -.130E-11 -.167E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.75396         0.000000      0.000000     -0.289795
      6.00000      6.00000      6.32077         0.000000     -0.000000      0.289799
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.75521413 eV

  energy  without entropy=       -3.75521413  energy(sigma->0) =       -3.75521413
 d Force =-0.1834795E-02[-0.253E-01, 0.216E-01]  d Energy =-0.6547571E-03-0.118E-02
 d Force =-0.1440286E+01[-0.152E+01,-0.136E+01]  d Ewald  =-0.1438154E+01-0.213E-02
 


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


    POTLOK:  cpu time      0.2214: real time      0.2215


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.755214  see above
  kinetic energy EKIN   =         1.366921
  kin. lattice  EKIN_LAT=         0.000000  (temperature10574.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.388293 eV

  maximum distance moved by ions :      0.63E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.1373: real time      0.1374
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0123: real time      0.0123
     LOOP+:  cpu time      9.7957: real time      9.8004


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2275: real time      0.2276
    MIXING:  cpu time      0.1970: real time      0.1970
    --------------------------------------------
      LOOP:  cpu time      0.6724: real time      0.6726

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5508967E-01  (-0.4769806E-02)
 number of electron       4.0000008 magnetization 
 augmentation part        0.9059164 magnetization 

 Broyden mixing:
  rms(total) = 0.35065E-02    rms(broyden)= 0.33924E-02
  rms(prec ) = 0.36426E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         2.06050115
  -Hartree energ DENC   =      -110.51074367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.66693948
  PAW double counting   =        92.15376833     -107.44746576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.91026662
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.70012363 eV

  energy without entropy =       -3.70012363  energy(sigma->0) =       -3.70012363


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1295: real time      0.1296
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2219: real time      0.2220
    MIXING:  cpu time      0.1984: real time      0.1984
    --------------------------------------------
      LOOP:  cpu time      0.6761: real time      0.6764

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3231544E-03  (-0.3119229E-03)
 number of electron       4.0000008 magnetization 
 augmentation part        0.9067267 magnetization 

 Broyden mixing:
  rms(total) = 0.23828E-02    rms(broyden)= 0.23695E-02
  rms(prec ) = 0.25374E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0709
  1.0709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         2.06050115
  -Hartree energ DENC   =      -110.51697956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.66775366
  PAW double counting   =        92.26458059     -107.55402632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.90941976
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.70044678 eV

  energy without entropy =       -3.70044678  energy(sigma->0) =       -3.70044678


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0734: real time      0.0734
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2224: real time      0.2225
    MIXING:  cpu time      0.1998: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      0.6884: real time      0.6886

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.1841781E-04  (-0.6911356E-05)
 number of electron       4.0000008 magnetization 
 augmentation part        0.9073377 magnetization 

 Broyden mixing:
  rms(total) = 0.14980E-02    rms(broyden)= 0.14920E-02
  rms(prec ) = 0.15979E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3038
  1.3038  1.3038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         2.06050115
  -Hartree energ DENC   =      -110.51153478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.66715257
  PAW double counting   =        92.27664971     -107.56571600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.91466130
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.70046520 eV

  energy without entropy =       -3.70046520  energy(sigma->0) =       -3.70046520


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1283: real time      0.1284
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2283: real time      0.2283
    MIXING:  cpu time      0.2011: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time      0.6848: real time      0.6849

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1516599E-04  (-0.3093401E-06)
 number of electron       4.0000008 magnetization 
 augmentation part        0.9073591 magnetization 

 Broyden mixing:
  rms(total) = 0.69144E-03    rms(broyden)= 0.69076E-03
  rms(prec ) = 0.73286E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5678
  2.5808  1.0613  1.0613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         2.06050115
  -Hartree energ DENC   =      -110.50037856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.66611336
  PAW double counting   =        92.23406294     -107.52491522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.92300748
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.70048037 eV

  energy without entropy =       -3.70048037  energy(sigma->0) =       -3.70048037


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1280: real time      0.1281
    SETDIJ:  cpu time      0.0646: real time      0.0647
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2215: real time      0.2215
    MIXING:  cpu time      0.2025: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time      0.6784: real time      0.6786

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.7136019E-05  (-0.2290961E-06)
 number of electron       4.0000008 magnetization 
 augmentation part        0.9073471 magnetization 

 Broyden mixing:
  rms(total) = 0.13479E-03    rms(broyden)= 0.13464E-03
  rms(prec ) = 0.16556E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7894
  2.4030  2.4030  0.9837  1.3682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         2.06050115
  -Hartree energ DENC   =      -110.49181583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.66533827
  PAW double counting   =        92.20628279     -107.49850413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.92943319
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.70048750 eV

  energy without entropy =       -3.70048750  energy(sigma->0) =       -3.70048750


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2541: real time      0.2541

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2124063E-06  (-0.3567318E-07)
 number of electron       4.0000008 magnetization 
 augmentation part        0.9073471 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         2.06050115
  -Hartree energ DENC   =      -110.49523958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.66571351
  PAW double counting   =        92.22633527     -107.51811793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.92682358
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.70048772 eV

  energy without entropy =       -3.70048772  energy(sigma->0) =       -3.70048772


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.6918       2 -36.8816
 
 
 
 E-fermi :  -4.0492     XC(G=0):  -0.4856     alpha+bet : -0.1025

 val. band max:       -4.3818266786   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.3879647342   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.9938619444
 Fermi energy:        -4.0492359934

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.5816      2.00000
      2      -4.3818      2.00000
      3      -1.3880      0.00000
      4      -0.2633      0.00000
      5      -0.2633      0.00000
      6       0.0480      0.00000
      7       0.7226      0.00000
      8       0.7583      0.00000
      9       0.9272      0.00000
     10       1.2089      0.00000
     11       1.2089      0.00000
     12       1.3253      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
-43.395   2.135  -0.000   0.013   0.000
  2.135  -8.426  -0.000   0.091   0.000
 -0.000  -0.000   0.105   0.000   0.000
  0.013   0.091   0.000   0.094  -0.000
  0.000   0.000   0.000  -0.000   0.105
 total augmentation occupancy for first ion, spin component:            1
  2.001   0.011   0.000  -0.052  -0.000
  0.011   1.136  -0.000   0.237   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.052   0.237  -0.000   0.051   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2655: real time      0.2656
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.2851: real time      0.2852
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2059: real time      0.2059
    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     0.02340     0.02340     0.02340
  Ewald      -9.13532    -9.13532    20.33113    -0.00000    -0.00000     0.00000
  Hartree    30.89425    30.89425    48.70473    -0.00000    -0.00000     0.00000
  E(xc)     -16.29004   -16.29004   -16.16310    -0.00000    -0.00000     0.00000
  Local     -52.18335   -52.18335  -100.13992    -0.00000     0.00000    -0.00000
  n-local   -23.03349   -23.03349   -25.64858     0.00000     0.00000    -0.00000
  augment    16.65430    16.65430    16.76771     0.00000    -0.00000    -0.00000
  Kinetic    53.05585    53.05585    57.50442     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01440    -0.01440     1.37979     0.00000    -0.00000     0.00000
  in kB      -0.01335    -0.01335     1.27932     0.00000    -0.00000     0.00000
  external pressure =        0.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.84 kB
  total pressure  =      1.25 kB
  Total+kin.    -0.013      -0.013       3.791       0.000      -0.000      -0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.172E-07 -.160E-06 0.283E+02   -.119E-07 0.111E-06 -.195E+02   -.615E-08 0.553E-07 -.979E+01   0.129E-11 -.115E-10 0.412E-03
   -.106E-07 0.986E-07 -.174E+02   0.119E-07 -.111E-06 0.195E+02   -.681E-09 0.629E-08 -.111E+01   0.395E-13 -.239E-12 -.189E-03
 -----------------------------------------------------------------------------------------------
   0.662E-08 -.615E-07 0.109E+02   -.177E-17 0.148E-17 0.000E+00   -.683E-08 0.616E-07 -.109E+02   0.133E-11 -.117E-10 0.223E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.76474        -0.000000      0.000000     -1.013217
      6.00000      6.00000      6.24515         0.000000     -0.000000      1.012816
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000401


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.70048772 eV

  energy  without entropy=       -3.70048772  energy(sigma->0) =       -3.70048772
 d Force =-0.5627874E-01[-0.875E-01,-0.250E-01]  d Energy =-0.5472641E-01-0.155E-02
 d Force =-0.1597388E+01[-0.169E+01,-0.151E+01]  d Ewald  =-0.1594799E+01-0.259E-02
 


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


    POTLOK:  cpu time      0.2245: real time      0.2246


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.700488  see above
  kinetic energy EKIN   =         1.310967
  kin. lattice  EKIN_LAT=         0.000000  (temperature10142.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.389521 eV

  maximum distance moved by ions :      0.61E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1649: real time      0.1649
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0125: real time      0.0125
     LOOP+:  cpu time      5.0070: real time      5.0100


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1280
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2254: real time      0.2255
    MIXING:  cpu time      0.1971: real time      0.1971
    --------------------------------------------
      LOOP:  cpu time      0.6705: real time      0.6706

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1213960E+00  (-0.2478867E+00)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8871388 magnetization 

 Broyden mixing:
  rms(total) = 0.40155E-01    rms(broyden)= 0.40067E-01
  rms(prec ) = 0.47151E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -111.70116721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.69807022
  PAW double counting   =        92.22298036     -107.51486866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.36542070
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57909152 eV

  energy without entropy =       -3.57909152  energy(sigma->0) =       -3.57909152


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1298: real time      0.1299
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2286: real time      0.2286
    MIXING:  cpu time      0.1980: real time      0.1981
    --------------------------------------------
      LOOP:  cpu time      0.6777: real time      0.6780

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2158723E-03  (-0.2246319E-02)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8873295 magnetization 

 Broyden mixing:
  rms(total) = 0.24214E-01    rms(broyden)= 0.24199E-01
  rms(prec ) = 0.28935E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3441
  2.3441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.02598355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.72731923
  PAW double counting   =        94.00446889     -109.24964818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.11677825
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57930739 eV

  energy without entropy =       -3.57930739  energy(sigma->0) =       -3.57930739


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1280
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0620: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2245: real time      0.2245
    MIXING:  cpu time      0.1994: real time      0.1994
    --------------------------------------------
      LOOP:  cpu time      0.6789: real time      0.6790

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.1088873E-02  (-0.4107519E-03)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8863588 magnetization 

 Broyden mixing:
  rms(total) = 0.52479E-02    rms(broyden)= 0.52437E-02
  rms(prec ) = 0.70012E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5433
  0.7719  2.3147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.54075365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77359332
  PAW double counting   =        96.39114177     -111.57942431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.70409012
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57821851 eV

  energy without entropy =       -3.57821851  energy(sigma->0) =       -3.57821851


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1284: real time      0.1285
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0620: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2310: real time      0.2310
    MIXING:  cpu time      0.2013: real time      0.2013
    --------------------------------------------
      LOOP:  cpu time      0.6873: real time      0.6874

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.6239262E-04  (-0.1602576E-04)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8869898 magnetization 

 Broyden mixing:
  rms(total) = 0.26760E-02    rms(broyden)= 0.26758E-02
  rms(prec ) = 0.40005E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6785
  0.9833  2.3186  1.7337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.52560251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77069498
  PAW double counting   =        96.35824455     -111.54471967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71808796
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57815612 eV

  energy without entropy =       -3.57815612  energy(sigma->0) =       -3.57815612


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1315: real time      0.1317
    SETDIJ:  cpu time      0.0646: real time      0.0645
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2285: real time      0.2286
    MIXING:  cpu time      0.2011: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time      0.6813: real time      0.6816

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3652761E-04  (-0.1252233E-04)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8873611 magnetization 

 Broyden mixing:
  rms(total) = 0.74350E-03    rms(broyden)= 0.74200E-03
  rms(prec ) = 0.16672E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6420
  2.3648  1.9983  1.1025  1.1025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.54758001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77007527
  PAW double counting   =        96.44510300     -111.62389627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.70313606
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57811959 eV

  energy without entropy =       -3.57811959  energy(sigma->0) =       -3.57811959


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1282: real time      0.1283
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0620: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2283: real time      0.2285
    MIXING:  cpu time      0.2030: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time      0.6869: real time      0.6871

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2424535E-04  (-0.2306344E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8876827 magnetization 

 Broyden mixing:
  rms(total) = 0.62316E-03    rms(broyden)= 0.62083E-03
  rms(prec ) = 0.12209E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7876
  2.7591  2.7591  1.6209  0.9994  0.7997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.56752792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77114468
  PAW double counting   =        96.44365610     -111.62192626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.68480493
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57814384 eV

  energy without entropy =       -3.57814384  energy(sigma->0) =       -3.57814384


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




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1353: real time      0.1353
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0627: real time      0.0628
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2309: real time      0.2309
    MIXING:  cpu time      0.2084: real time      0.2085
    --------------------------------------------
      LOOP:  cpu time      0.7021: real time      0.7023

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.6558138E-04  (-0.2665336E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8876480 magnetization 

 Broyden mixing:
  rms(total) = 0.44411E-03    rms(broyden)= 0.44402E-03
  rms(prec ) = 0.67555E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8405
  3.8206  2.4789  1.5322  1.3775  1.0080  0.8260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.58429467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77148104
  PAW double counting   =        96.34423416     -111.52462939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66631504
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57820942 eV

  energy without entropy =       -3.57820942  energy(sigma->0) =       -3.57820942


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




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1347: real time      0.1349
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2278: real time      0.2278
    MIXING:  cpu time      0.2086: real time      0.2086
    --------------------------------------------
      LOOP:  cpu time      0.6912: real time      0.6914

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3765925E-04  (-0.2879361E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8876666 magnetization 

 Broyden mixing:
  rms(total) = 0.18305E-03    rms(broyden)= 0.18296E-03
  rms(prec ) = 0.42796E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2879
  5.8860  3.1787  2.4411  1.6112  1.0252  1.0252  0.8476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.58872000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77168152
  PAW double counting   =        96.38622306     -111.56546970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66327644
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57824708 eV

  energy without entropy =       -3.57824708  energy(sigma->0) =       -3.57824708


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




--------------------------------------- Iteration     29(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1372: real time      0.1372
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0625: real time      0.0626
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2446: real time      0.2446
    MIXING:  cpu time      0.2082: real time      0.2082
    --------------------------------------------
      LOOP:  cpu time      0.7172: real time      0.7174

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.8780771E-04  (-0.2001604E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8876172 magnetization 

 Broyden mixing:
  rms(total) = 0.15862E-03    rms(broyden)= 0.15851E-03
  rms(prec ) = 0.23468E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3900
  6.8888  2.7750  2.7750  2.2527  1.6187  1.0045  0.9694  0.8360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.58384059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77114294
  PAW double counting   =        96.38064272     -111.56074943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66684501
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57833489 eV

  energy without entropy =       -3.57833489  energy(sigma->0) =       -3.57833489


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




--------------------------------------- Iteration     29(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1424: real time      0.1425
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2268: real time      0.2268
    MIXING:  cpu time      0.2110: real time      0.2111
    --------------------------------------------
      LOOP:  cpu time      0.7067: real time      0.7069

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3008761E-04  (-0.3504297E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8876319 magnetization 

 Broyden mixing:
  rms(total) = 0.10624E-03    rms(broyden)= 0.10623E-03
  rms(prec ) = 0.15332E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5430
  8.1163  4.0671  2.6484  2.6484  1.5943  1.0595  1.0014  0.9121  0.8397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.58873816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77148040
  PAW double counting   =        96.40044315     -111.57959915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66326570
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57836498 eV

  energy without entropy =       -3.57836498  energy(sigma->0) =       -3.57836498


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




--------------------------------------- Iteration     29(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1289: real time      0.1290
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2273: real time      0.2274
    MIXING:  cpu time      0.2132: real time      0.2132
    --------------------------------------------
      LOOP:  cpu time      0.6957: real time      0.6959

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.8774799E-05  (-0.1019559E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8876636 magnetization 

 Broyden mixing:
  rms(total) = 0.98868E-04    rms(broyden)= 0.98754E-04
  rms(prec ) = 0.11556E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5567
  8.5984  4.4424  2.8102  2.3147  2.1005  1.5247  0.8754  0.8754  0.9802  1.0452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.58573167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77128725
  PAW double counting   =        96.39767136     -111.57693442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66598074
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57837375 eV

  energy without entropy =       -3.57837375  energy(sigma->0) =       -3.57837375


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




--------------------------------------- Iteration     29(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1327: real time      0.1328
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0561: real time      0.0561
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2221: real time      0.2223
    MIXING:  cpu time      0.2146: real time      0.2147
    --------------------------------------------
      LOOP:  cpu time      0.6907: real time      0.6911

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8596890E-05  (-0.5829598E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8876649 magnetization 

 Broyden mixing:
  rms(total) = 0.52850E-04    rms(broyden)= 0.52837E-04
  rms(prec ) = 0.68927E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7007
  9.2968  5.4815  3.0413  3.0413  2.5126  1.6075  1.0160  1.0160  0.8823  0.9061
  0.9061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.58495507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77122836
  PAW double counting   =        96.39071143     -111.57030047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66638107
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57838235 eV

  energy without entropy =       -3.57838235  energy(sigma->0) =       -3.57838235


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




--------------------------------------- Iteration     29(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2315: real time      0.2316
    MIXING:  cpu time      0.2243: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time      0.7093: real time      0.7094

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2091066E-05  (-0.1771390E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8876658 magnetization 

 Broyden mixing:
  rms(total) = 0.36081E-04    rms(broyden)= 0.36077E-04
  rms(prec ) = 0.40688E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6905
  9.4992  5.5823  3.3375  2.5616  2.4690  2.4690  1.6036  1.0449  0.9986  0.9986
  0.8612  0.8612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.58320430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77107500
  PAW double counting   =        96.38409229     -111.56385283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66780907
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57838444 eV

  energy without entropy =       -3.57838444  energy(sigma->0) =       -3.57838444


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




--------------------------------------- Iteration     29(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1284: real time      0.1285
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2228: real time      0.2228
    MIXING:  cpu time      0.2197: real time      0.2198
    --------------------------------------------
      LOOP:  cpu time      0.6970: real time      0.6972

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1130987E-05  (-0.7943363E-08)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8876661 magnetization 

 Broyden mixing:
  rms(total) = 0.96085E-05    rms(broyden)= 0.96062E-05
  rms(prec ) = 0.12128E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7852
  9.9515  6.7619  4.0835  2.8127  2.8127  2.5354  1.6076  1.0153  1.0153  0.9578
  0.9578  0.8477  0.8477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.58383943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77113196
  PAW double counting   =        96.38764202     -111.56729335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66734126
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57838557 eV

  energy without entropy =       -3.57838557  energy(sigma->0) =       -3.57838557


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




--------------------------------------- Iteration     29(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1267
    SETDIJ:  cpu time      0.0642: real time      0.0643
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2526: real time      0.2528

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1907704E-06  (-0.1021865E-08)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8876661 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         3.79417103
  -Hartree energ DENC   =      -112.58374042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.77112804
  PAW double counting   =        96.38760103     -111.56727662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66741227
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.57838576 eV

  energy without entropy =       -3.57838576  energy(sigma->0) =       -3.57838576


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.5339       2 -36.9956
 
 
 
 E-fermi :  -4.0289     XC(G=0):  -0.4779     alpha+bet : -0.1025

 val. band max:       -4.4109967083   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.3302615357   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.0807351726
 Fermi energy:        -4.0289055543

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.4227      2.00000
      2      -4.4110      2.00000
      3      -1.3303      0.00000
      4      -0.2331      0.00000
      5      -0.2331      0.00000
      6       0.0567      0.00000
      7       0.7388      0.00000
      8       0.7656      0.00000
      9       0.9248      0.00000
     10       1.2158      0.00000
     11       1.2158      0.00000
     12       1.3296      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
-43.323   2.176  -0.000   0.004   0.000
  2.176  -8.471  -0.000   0.088   0.000
 -0.000  -0.000   0.091   0.000   0.000
  0.004   0.088   0.000   0.069  -0.000
  0.000   0.000   0.000  -0.000   0.091
 total augmentation occupancy for first ion, spin component:            1
  2.001   0.016   0.000  -0.044  -0.000
  0.016   1.263  -0.000   0.284   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.044   0.284  -0.000   0.065   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.3038: real time      0.3038
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0318: real time      0.0319
    STRESS:  cpu time      0.2824: real time      0.2824
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2255: real time      0.2255
    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     0.02340     0.02340     0.02340
  Ewald      -9.12944    -9.12944    22.05305    -0.00000    -0.00000     0.00000
  Hartree    31.59008    31.59008    49.40351    -0.00000    -0.00000     0.00000
  E(xc)     -16.40970   -16.40970   -16.28071    -0.00000    -0.00000     0.00000
  Local     -52.93832   -52.93832  -102.04848     0.00000     0.00000    -0.00000
  n-local   -24.42136   -24.42136   -27.62417     0.00000     0.00000    -0.00000
  augment    16.25672    16.25672    16.35212     0.00000    -0.00000     0.00000
  Kinetic    55.01335    55.01335    60.73487     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01527    -0.01527     2.61358     0.00000    -0.00000     0.00000
  in kB      -0.01416    -0.01416     2.42327     0.00000    -0.00000     0.00000
  external pressure =        0.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.78 kB
  total pressure  =      1.58 kB
  Total+kin.    -0.014      -0.014       4.775       0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.205E-07 -.190E-06 0.309E+02   -.146E-07 0.136E-06 -.220E+02   -.684E-08 0.669E-07 -.109E+02   -.408E-13 0.347E-12 0.775E-04
   -.125E-07 0.116E-06 -.189E+02   0.146E-07 -.136E-06 0.220E+02   -.791E-09 0.732E-08 -.119E+01   -.874E-13 0.843E-12 -.108E-04
 -----------------------------------------------------------------------------------------------
   0.797E-08 -.742E-07 0.121E+02   -.171E-17 0.147E-17 0.000E+00   -.764E-08 0.742E-07 -.121E+02   -.128E-12 0.119E-11 0.667E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.77518        -0.000000      0.000000     -1.952086
      6.00000      6.00000      6.17197         0.000000     -0.000000      1.952232
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000147


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.57838576 eV

  energy  without entropy=       -3.57838576  energy(sigma->0) =       -3.57838576
 d Force =-0.1239610E+00[-0.163E+00,-0.847E-01]  d Energy =-0.1221020E+00-0.186E-02
 d Force =-0.1736622E+01[-0.184E+01,-0.163E+01]  d Ewald  =-0.1733670E+01-0.295E-02
 


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


    POTLOK:  cpu time      0.2201: real time      0.2202


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.578386  see above
  kinetic energy EKIN   =         1.187965
  kin. lattice  EKIN_LAT=         0.000000  (temperature 9190.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.390420 eV

  maximum distance moved by ions :      0.57E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1365: real time      0.1365
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0123: real time      0.0124
     LOOP+:  cpu time     11.3190: real time     11.3240


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2220: real time      0.2220
    MIXING:  cpu time      0.1964: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time      0.6653: real time      0.6655

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1960173E+00  (-0.2208242E+00)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8646970 magnetization 

 Broyden mixing:
  rms(total) = 0.41684E-01    rms(broyden)= 0.41581E-01
  rms(prec ) = 0.48153E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -113.78212578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.80350883
  PAW double counting   =        96.38735748     -111.56703417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.12885174
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38236823 eV

  energy without entropy =       -3.38236823  energy(sigma->0) =       -3.38236823


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1267
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2368: real time      0.2374
    MIXING:  cpu time      0.1985: real time      0.1986
    --------------------------------------------
      LOOP:  cpu time      0.6821: real time      0.6828

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4229874E-03  (-0.2274127E-02)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8654177 magnetization 

 Broyden mixing:
  rms(total) = 0.24892E-01    rms(broyden)= 0.24877E-01
  rms(prec ) = 0.29139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3359
  2.3359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.12001777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.83496048
  PAW double counting   =        98.46094456     -113.59010143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.87335422
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38279122 eV

  energy without entropy =       -3.38279122  energy(sigma->0) =       -3.38279122


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2252: real time      0.2252
    MIXING:  cpu time      0.1979: real time      0.1980
    --------------------------------------------
      LOOP:  cpu time      0.6768: real time      0.6770

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.6676901E-03  (-0.4089747E-03)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8645586 magnetization 

 Broyden mixing:
  rms(total) = 0.53746E-02    rms(broyden)= 0.53700E-02
  rms(prec ) = 0.69603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5543
  0.8171  2.2914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.62718153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.88106622
  PAW double counting   =       101.18574712     -116.25139320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.47513928
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38212353 eV

  energy without entropy =       -3.38212353  energy(sigma->0) =       -3.38212353


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1271
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2221: real time      0.2225
    MIXING:  cpu time      0.1996: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time      0.6746: real time      0.6750

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.6043336E-04  (-0.1920032E-04)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8652873 magnetization 

 Broyden mixing:
  rms(total) = 0.27385E-02    rms(broyden)= 0.27382E-02
  rms(prec ) = 0.38574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7116
  0.9532  2.3188  1.8627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.60939919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.87789875
  PAW double counting   =       101.17022414     -116.23303399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.49252996
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38206310 eV

  energy without entropy =       -3.38206310  energy(sigma->0) =       -3.38206310


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1266
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2204: real time      0.2205
    MIXING:  cpu time      0.2014: real time      0.2014
    --------------------------------------------
      LOOP:  cpu time      0.6683: real time      0.6684

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2280679E-04  (-0.1068707E-04)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8656121 magnetization 

 Broyden mixing:
  rms(total) = 0.76003E-03    rms(broyden)= 0.75863E-03
  rms(prec ) = 0.15434E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6555
  2.4225  1.9780  1.1107  1.1107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.63053184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.87734844
  PAW double counting   =       101.33459954     -116.38647759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48175600
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38204029 eV

  energy without entropy =       -3.38204029  energy(sigma->0) =       -3.38204029


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




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1278
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2250: real time      0.2251
    MIXING:  cpu time      0.2025: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time      0.6812: real time      0.6815

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2119743E-04  (-0.1646299E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8658673 magnetization 

 Broyden mixing:
  rms(total) = 0.56386E-03    rms(broyden)= 0.56219E-03
  rms(prec ) = 0.11352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7677
  2.7083  2.7083  1.6078  1.0092  0.8050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.64722959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.87829474
  PAW double counting   =       101.34636379     -116.39749420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.46677338
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38206149 eV

  energy without entropy =       -3.38206149  energy(sigma->0) =       -3.38206149


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




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1265: real time      0.1265
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2200: real time      0.2200
    MIXING:  cpu time      0.2041: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time      0.6764: real time      0.6766

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.5514393E-04  (-0.2014064E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8658457 magnetization 

 Broyden mixing:
  rms(total) = 0.39772E-03    rms(broyden)= 0.39765E-03
  rms(prec ) = 0.63122E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7870
  3.4695  2.5296  1.4457  1.4457  0.9961  0.8357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.66086039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.87839903
  PAW double counting   =       101.26098639     -116.31343747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.45198134
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38211663 eV

  energy without entropy =       -3.38211663  energy(sigma->0) =       -3.38211663


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




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1294
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2198: real time      0.2198
    MIXING:  cpu time      0.2061: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time      0.6748: real time      0.6749

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3389224E-04  (-0.3097781E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8658536 magnetization 

 Broyden mixing:
  rms(total) = 0.20198E-03    rms(broyden)= 0.20193E-03
  rms(prec ) = 0.41046E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2695
  5.8518  3.0126  2.4892  1.6344  0.8749  1.0119  1.0119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.66660843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.87866124
  PAW double counting   =       101.30050850     -116.35176480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.44772418
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38215052 eV

  energy without entropy =       -3.38215052  energy(sigma->0) =       -3.38215052


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




--------------------------------------- Iteration     30(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2261: real time      0.2261
    MIXING:  cpu time      0.2081: real time      0.2081
    --------------------------------------------
      LOOP:  cpu time      0.6877: real time      0.6879

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.7306197E-04  (-0.1600896E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8658064 magnetization 

 Broyden mixing:
  rms(total) = 0.13133E-03    rms(broyden)= 0.13120E-03
  rms(prec ) = 0.20333E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4690
  7.1061  2.9178  2.9178  2.3070  1.6685  0.9929  0.9825  0.8593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.66407595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.87832964
  PAW double counting   =       101.29141115     -116.34365406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.44901153
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38222358 eV

  energy without entropy =       -3.38222358  energy(sigma->0) =       -3.38222358


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




--------------------------------------- Iteration     30(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1264: real time      0.1265
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2210: real time      0.2211
    MIXING:  cpu time      0.2095: real time      0.2095
    --------------------------------------------
      LOOP:  cpu time      0.6826: real time      0.6828

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2928018E-04  (-0.4121372E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8658219 magnetization 

 Broyden mixing:
  rms(total) = 0.13219E-03    rms(broyden)= 0.13218E-03
  rms(prec ) = 0.17590E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5435
  8.0949  4.0371  2.6405  2.6405  1.5987  1.0823  1.0034  0.9377  0.8561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.66855499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.87866002
  PAW double counting   =       101.31301510     -116.36434421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.44580594
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38225286 eV

  energy without entropy =       -3.38225286  energy(sigma->0) =       -3.38225286


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




--------------------------------------- Iteration     30(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1287: real time      0.1288
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2258: real time      0.2258
    MIXING:  cpu time      0.2123: real time      0.2124
    --------------------------------------------
      LOOP:  cpu time      0.6929: real time      0.6930

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.7244756E-05  (-0.8279941E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8658481 magnetization 

 Broyden mixing:
  rms(total) = 0.84611E-04    rms(broyden)= 0.84521E-04
  rms(prec ) = 0.10037E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5273
  8.6233  4.2890  2.6840  2.6840  1.7261  1.4999  0.8707  0.8707  0.9945  1.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.66440980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.87836536
  PAW double counting   =       101.30521739     -116.35678887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.44942135
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38226011 eV

  energy without entropy =       -3.38226011  energy(sigma->0) =       -3.38226011


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




--------------------------------------- Iteration     30(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1270
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0553: real time      0.0553
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2185: real time      0.2185
    MIXING:  cpu time      0.2142: real time      0.2143
    --------------------------------------------
      LOOP:  cpu time      0.6789: real time      0.6792

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6425240E-05  (-0.3903689E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8658535 magnetization 

 Broyden mixing:
  rms(total) = 0.34304E-04    rms(broyden)= 0.34270E-04
  rms(prec ) = 0.46159E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6800
  9.2265  5.3488  3.1498  2.6795  2.6795  1.6142  1.0180  1.0180  0.9905  0.8778
  0.8778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.66424743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.87834190
  PAW double counting   =       101.30128366     -116.35303553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.44938629
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38226653 eV

  energy without entropy =       -3.38226653  energy(sigma->0) =       -3.38226653


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




--------------------------------------- Iteration     30(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1276
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2235: real time      0.2238
    MIXING:  cpu time      0.2168: real time      0.2168
    --------------------------------------------
      LOOP:  cpu time      0.6939: real time      0.6943

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2249208E-05  (-0.1535201E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8658554 magnetization 

 Broyden mixing:
  rms(total) = 0.25840E-04    rms(broyden)= 0.25830E-04
  rms(prec ) = 0.29206E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8026
  9.6339  5.9555  4.0281  2.5930  2.5930  2.4881  1.6110  1.0245  0.8832  0.8832
  0.9689  0.9689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.66296568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.87822521
  PAW double counting   =       101.29598104     -116.34788885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.45039767
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38226878 eV

  energy without entropy =       -3.38226878  energy(sigma->0) =       -3.38226878


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




--------------------------------------- Iteration     30(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0641: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2533: real time      0.2534

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.9885742E-06  (-0.7202285E-08)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8658554 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.61763371
  -Hartree energ DENC   =      -114.66325630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.87825452
  PAW double counting   =       101.29720924     -116.34907282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.45018158
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.38226977 eV

  energy without entropy =       -3.38226977  energy(sigma->0) =       -3.38226977


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.4065       2 -37.1694
 
 
 
 E-fermi :  -4.1814     XC(G=0):  -0.4690     alpha+bet : -0.1025

 val. band max:       -4.4295742292   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.2837614320   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.1458127972
 Fermi energy:        -4.1813717691

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.2955      2.00000
      2      -4.4296      2.00000
      3      -1.2838      0.00000
      4      -0.2084      0.00000
      5      -0.2084      0.00000
      6       0.0671      0.00000
      7       0.7535      0.00000
      8       0.7737      0.00000
      9       0.9250      0.00000
     10       1.2236      0.00000
     11       1.2236      0.00000
     12       1.3296      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
-43.269   2.214   0.000  -0.007  -0.000
  2.214  -8.514  -0.000   0.082   0.000
  0.000  -0.000   0.073   0.000   0.000
 -0.007   0.082   0.000   0.037  -0.000
 -0.000   0.000   0.000  -0.000   0.073
 total augmentation occupancy for first ion, spin component:            1
  2.001   0.021   0.000  -0.034  -0.000
  0.021   1.404  -0.000   0.342   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.034   0.342  -0.000   0.084   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2572: real time      0.2572
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0320: real time      0.0319
    STRESS:  cpu time      0.2826: real time      0.2826
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2224: real time      0.2225
    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     0.02340     0.02340     0.02340
  Ewald      -9.12420    -9.12420    23.86603    -0.00000    -0.00000     0.00000
  Hartree    32.29365    32.29365    50.07595    -0.00000    -0.00000     0.00000
  E(xc)     -16.53195   -16.53195   -16.39970    -0.00000    -0.00000     0.00000
  Local     -53.69978   -53.69978  -103.92144    -0.00000     0.00000    -0.00000
  n-local   -25.94984   -25.94984   -29.84322     0.00000     0.00000    -0.00000
  augment    15.82020    15.82020    15.88427     0.00000    -0.00000     0.00000
  Kinetic    57.15160    57.15160    64.30829    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01693    -0.01693     3.99358     0.00000    -0.00000     0.00000
  in kB      -0.01569    -0.01569     3.70280     0.00000    -0.00000     0.00000
  external pressure =        1.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.69 kB
  total pressure  =      1.91 kB
  Total+kin.    -0.016      -0.016       5.762       0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.244E-07 -.227E-06 0.337E+02   -.179E-07 0.167E-06 -.247E+02   -.911E-08 0.816E-07 -.121E+02   -.534E-12 0.472E-11 0.127E-03
   -.147E-07 0.137E-06 -.203E+02   0.179E-07 -.167E-06 0.247E+02   -.904E-09 0.844E-08 -.125E+01   -.242E-12 0.219E-11 -.217E-04
 -----------------------------------------------------------------------------------------------
   0.966E-08 -.902E-07 0.134E+02   -.168E-17 0.140E-17 0.000E+00   -.100E-07 0.901E-07 -.134E+02   -.776E-12 0.692E-11 0.105E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.78495        -0.000000      0.000000     -3.110910
      6.00000      6.00000      6.10351         0.000000     -0.000000      3.111404
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000494


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.38226977 eV

  energy  without entropy=       -3.38226977  energy(sigma->0) =       -3.38226977
 d Force =-0.1980689E+00[-0.243E+00,-0.153E+00]  d Energy =-0.1961160E+00-0.195E-02
 d Force =-0.1826511E+01[-0.193E+01,-0.172E+01]  d Ewald  =-0.1823463E+01-0.305E-02
 


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


    POTLOK:  cpu time      0.2183: real time      0.2184


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.382270  see above
  kinetic energy EKIN   =         0.991918
  kin. lattice  EKIN_LAT=         0.000000  (temperature 7673.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.390351 eV

  maximum distance moved by ions :      0.51E-02

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1359: real time      0.1360
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0123: real time      0.0123
     LOOP+:  cpu time     10.4116: real time     10.4169


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1264: real time      0.1266
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2228: real time      0.2228
    MIXING:  cpu time      0.1958: real time      0.1958
    --------------------------------------------
      LOOP:  cpu time      0.6646: real time      0.6649

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2616031E+00  (-0.1775584E+00)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8412173 magnetization 

 Broyden mixing:
  rms(total) = 0.40883E-01    rms(broyden)= 0.40743E-01
  rms(prec ) = 0.46442E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -115.79051536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.90918304
  PAW double counting   =       101.29751924     -116.34939823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.90988914
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12066566 eV

  energy without entropy =       -3.12066566  energy(sigma->0) =       -3.12066566


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0643: real time      0.0644
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2187: real time      0.2189
    MIXING:  cpu time      0.1964: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time      0.6623: real time      0.6625

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6362862E-03  (-0.2053552E-02)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8425192 magnetization 

 Broyden mixing:
  rms(total) = 0.24571E-01    rms(broyden)= 0.24554E-01
  rms(prec ) = 0.28256E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3553
  2.3553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.11766275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.94035175
  PAW double counting   =       103.58824645     -118.58773962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66693257
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12130194 eV

  energy without entropy =       -3.12130194  energy(sigma->0) =       -3.12130194


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1291
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2233: real time      0.2234
    MIXING:  cpu time      0.1979: real time      0.1980
    --------------------------------------------
      LOOP:  cpu time      0.6766: real time      0.6769

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.1966149E-03  (-0.4113514E-03)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8419262 magnetization 

 Broyden mixing:
  rms(total) = 0.55558E-02    rms(broyden)= 0.55518E-02
  rms(prec ) = 0.69858E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5600
  0.8329  2.2870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.60603609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.98513941
  PAW double counting   =       106.64723026     -121.57786817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29200552
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12110533 eV

  energy without entropy =       -3.12110533  energy(sigma->0) =       -3.12110533


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2254: real time      0.2254
    MIXING:  cpu time      0.1992: real time      0.1992
    --------------------------------------------
      LOOP:  cpu time      0.6777: real time      0.6778

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.5206866E-04  (-0.2349765E-04)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8427027 magnetization 

 Broyden mixing:
  rms(total) = 0.28537E-02    rms(broyden)= 0.28534E-02
  rms(prec ) = 0.37607E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7330
  0.9212  2.2549  2.0227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.57861946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.98122374
  PAW double counting   =       106.60458397     -121.53289173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.31778458
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12105326 eV

  energy without entropy =       -3.12105326  energy(sigma->0) =       -3.12105326


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2275: real time      0.2276
    MIXING:  cpu time      0.2002: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      0.6748: real time      0.6750

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1392116E-04  (-0.1033300E-04)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8430291 magnetization 

 Broyden mixing:
  rms(total) = 0.80065E-03    rms(broyden)= 0.79891E-03
  rms(prec ) = 0.14009E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6757
  2.4571  2.0654  1.0903  1.0903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.58989398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.97995883
  PAW double counting   =       106.80478314     -121.72076594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.31755618
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12103934 eV

  energy without entropy =       -3.12103934  energy(sigma->0) =       -3.12103934


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




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1292: real time      0.1293
    SETDIJ:  cpu time      0.0646: real time      0.0647
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2190: real time      0.2190
    MIXING:  cpu time      0.2017: real time      0.2018
    --------------------------------------------
      LOOP:  cpu time      0.6762: real time      0.6765

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1462329E-04  (-0.1127564E-05)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8432256 magnetization 

 Broyden mixing:
  rms(total) = 0.52845E-03    rms(broyden)= 0.52728E-03
  rms(prec ) = 0.99515E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8208
  2.8222  2.8222  1.5942  1.0177  0.8476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.60424283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.98079369
  PAW double counting   =       106.83191355     -121.74689624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30505692
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12105396 eV

  energy without entropy =       -3.12105396  energy(sigma->0) =       -3.12105396


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




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2262: real time      0.2262
    MIXING:  cpu time      0.2037: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time      0.6835: real time      0.6837

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3876506E-04  (-0.1483400E-05)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8432149 magnetization 

 Broyden mixing:
  rms(total) = 0.34223E-03    rms(broyden)= 0.34217E-03
  rms(prec ) = 0.54735E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7070
  2.9000  2.7237  1.5186  1.2528  0.9652  0.8817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.61561914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.98085298
  PAW double counting   =       106.76868343     -121.68447283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29297196
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12109273 eV

  energy without entropy =       -3.12109273  energy(sigma->0) =       -3.12109273


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




--------------------------------------- Iteration     31(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1268
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2221: real time      0.2222
    MIXING:  cpu time      0.2060: real time      0.2060
    --------------------------------------------
      LOOP:  cpu time      0.6809: real time      0.6811

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2346744E-04  (-0.1593884E-06)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8432123 magnetization 

 Broyden mixing:
  rms(total) = 0.17920E-03    rms(broyden)= 0.17918E-03
  rms(prec ) = 0.37826E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2490
  5.7338  2.9055  2.5552  1.6404  0.8979  1.0179  0.9922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.61918931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.98106232
  PAW double counting   =       106.80227460     -121.71713698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29056162
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12111619 eV

  energy without entropy =       -3.12111619  energy(sigma->0) =       -3.12111619


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




--------------------------------------- Iteration     31(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1295: real time      0.1296
    SETDIJ:  cpu time      0.0642: real time      0.0643
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2210: real time      0.2211
    MIXING:  cpu time      0.2081: real time      0.2082
    --------------------------------------------
      LOOP:  cpu time      0.6783: real time      0.6786

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5499723E-04  (-0.1285822E-05)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8431678 magnetization 

 Broyden mixing:
  rms(total) = 0.97180E-04    rms(broyden)= 0.96994E-04
  rms(prec ) = 0.16300E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4012
  6.8912  2.6746  2.6746  2.4429  1.6756  1.0083  0.9784  0.8641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.61996720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.98090768
  PAW double counting   =       106.79322969     -121.70861716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.28915900
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12117119 eV

  energy without entropy =       -3.12117119  energy(sigma->0) =       -3.12117119


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




--------------------------------------- Iteration     31(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1274
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2264: real time      0.2264
    MIXING:  cpu time      0.2098: real time      0.2098
    --------------------------------------------
      LOOP:  cpu time      0.6895: real time      0.6897

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2465394E-04  (-0.3058782E-06)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8431855 magnetization 

 Broyden mixing:
  rms(total) = 0.11960E-03    rms(broyden)= 0.11958E-03
  rms(prec ) = 0.16183E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5489
  8.0640  4.1108  2.6179  2.6179  1.5945  1.1126  1.0168  0.9474  0.8585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.62328887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.98115696
  PAW double counting   =       106.80748100     -121.72235869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.28662103
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12119584 eV

  energy without entropy =       -3.12119584  energy(sigma->0) =       -3.12119584


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




--------------------------------------- Iteration     31(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1265: real time      0.1266
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0617: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2219: real time      0.2221
    MIXING:  cpu time      0.2124: real time      0.2124
    --------------------------------------------
      LOOP:  cpu time      0.6870: real time      0.6873

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.6214473E-05  (-0.6892438E-07)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8432019 magnetization 

 Broyden mixing:
  rms(total) = 0.84950E-04    rms(broyden)= 0.84904E-04
  rms(prec ) = 0.96943E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4475
  8.3787  4.2074  2.6227  2.6227  1.6071  1.3878  1.0276  0.9830  0.8193  0.8193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.62014262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.98095215
  PAW double counting   =       106.80566229     -121.72065477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.28945389
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12120206 eV

  energy without entropy =       -3.12120206  energy(sigma->0) =       -3.12120206


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




--------------------------------------- Iteration     31(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1279: real time      0.1281
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2201: real time      0.2201
    MIXING:  cpu time      0.2147: real time      0.2148
    --------------------------------------------
      LOOP:  cpu time      0.6824: real time      0.6826

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4972955E-05  (-0.2571325E-07)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8432100 magnetization 

 Broyden mixing:
  rms(total) = 0.28314E-04    rms(broyden)= 0.28273E-04
  rms(prec ) = 0.38981E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6593
  9.2562  5.1591  3.1526  2.6567  2.6567  1.6128  1.0456  1.0031  0.9868  0.8611
  0.8611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.61947569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.98088254
  PAW double counting   =       106.79971560     -121.71491106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.28985320
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12120703 eV

  energy without entropy =       -3.12120703  energy(sigma->0) =       -3.12120703


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




--------------------------------------- Iteration     31(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1266
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2256: real time      0.2257
    MIXING:  cpu time      0.2173: real time      0.2173
    --------------------------------------------
      LOOP:  cpu time      0.6955: real time      0.6956

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1923780E-05  (-0.1132821E-07)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8432111 magnetization 

 Broyden mixing:
  rms(total) = 0.29143E-04    rms(broyden)= 0.29137E-04
  rms(prec ) = 0.31746E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6759
  9.4181  5.7199  3.4123  2.5412  2.5412  2.1061  1.6004  1.0608  0.9802  0.9802
  0.8751  0.8751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.61841517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.98078037
  PAW double counting   =       106.79515725     -121.71045740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29070879
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12120895 eV

  energy without entropy =       -3.12120895  energy(sigma->0) =       -3.12120895


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




--------------------------------------- Iteration     31(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    SETDIJ:  cpu time      0.0644: real time      0.0645
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2553: real time      0.2554

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.7104099E-06  (-0.3916368E-08)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8432111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.43529134
  -Hartree energ DENC   =      -116.61855100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.98080019
  PAW double counting   =       106.79664996     -121.71190497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.29063864
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.12120967 eV

  energy without entropy =       -3.12120967  energy(sigma->0) =       -3.12120967


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.3180       2 -37.3975
 
 
 
 E-fermi :  -4.1704     XC(G=0):  -0.4623     alpha+bet : -0.1025

 val. band max:       -4.4366077250   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.2477893187   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.1888184063
 Fermi energy:        -4.1704276068

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.2087      2.00000
      2      -4.4366      2.00000
      3      -1.2478      0.00000
      4      -0.1895      0.00000
      5      -0.1895      0.00000
      6       0.0751      0.00000
      7       0.7638      0.00000
      8       0.7794      0.00000
      9       0.9243      0.00000
     10       1.2282      0.00000
     11       1.2282      0.00000
     12       1.3315      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
-43.237   2.245   0.000  -0.019  -0.000
  2.245  -8.551  -0.000   0.073   0.000
  0.000  -0.000   0.053   0.000   0.000
 -0.019   0.073   0.000   0.003  -0.000
 -0.000   0.000   0.000  -0.000   0.053
 total augmentation occupancy for first ion, spin component:            1
  2.002   0.027   0.000  -0.022  -0.000
  0.027   1.551  -0.000   0.411   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.022   0.411  -0.000   0.109   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2554: real time      0.2555
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0319: real time      0.0319
    STRESS:  cpu time      0.2823: real time      0.2824
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2227: real time      0.2228
    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     0.02340     0.02340     0.02340
  Ewald      -9.11974    -9.11974    25.67478    -0.00000    -0.00000     0.00000
  Hartree    32.96601    32.96601    50.68671    -0.00000    -0.00000     0.00000
  E(xc)     -16.64953   -16.64953   -16.51288     0.00000    -0.00000     0.00000
  Local     -54.42508   -54.42508  -105.66071     0.00000     0.00000    -0.00000
  n-local   -27.52681   -27.52681   -32.18128     0.00000     0.00000    -0.00000
  augment    15.37182    15.37182    15.38898    -0.00000     0.00000    -0.00000
  Kinetic    59.34139    59.34139    68.01213    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01854    -0.01854     5.43113    -0.00000    -0.00000     0.00000
  in kB      -0.01719    -0.01719     5.03567    -0.00000    -0.00000     0.00000
  external pressure =        1.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.54 kB
  total pressure  =      2.21 kB
  Total+kin.    -0.017      -0.017       6.668      -0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.290E-07 -.271E-06 0.367E+02   -.218E-07 0.204E-06 -.276E+02   -.109E-07 0.998E-07 -.136E+02   -.375E-12 0.344E-11 0.192E-04
   -.173E-07 0.161E-06 -.218E+02   0.218E-07 -.204E-06 0.276E+02   -.103E-08 0.957E-08 -.129E+01   -.122E-12 0.111E-11 0.148E-05
 -----------------------------------------------------------------------------------------------
   0.117E-07 -.110E-06 0.149E+02   -.172E-17 0.145E-17 0.000E+00   -.119E-07 0.109E-06 -.149E+02   -.497E-12 0.456E-11 0.207E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.79365        -0.000000      0.000000     -4.434169
      6.00000      6.00000      6.04254         0.000000     -0.000000      4.433967
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000202


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.12120967 eV

  energy  without entropy=       -3.12120967  energy(sigma->0) =       -3.12120967
 d Force =-0.2627948E+00[-0.309E+00,-0.217E+00]  d Energy =-0.2610601E+00-0.173E-02
 d Force =-0.1820349E+01[-0.192E+01,-0.172E+01]  d Ewald  =-0.1817658E+01-0.269E-02
 


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


    POTLOK:  cpu time      0.2206: real time      0.2206


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.121210  see above
  kinetic energy EKIN   =         0.732562
  kin. lattice  EKIN_LAT=         0.000000  (temperature 5667.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.388648 eV

  maximum distance moved by ions :      0.42E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1359: real time      0.1359
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0123: real time      0.0123
     LOOP+:  cpu time     10.4077: real time     10.4127


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1273
    SETDIJ:  cpu time      0.0643: real time      0.0644
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2259: real time      0.2259
    MIXING:  cpu time      0.1955: real time      0.1956
    --------------------------------------------
      LOOP:  cpu time      0.6687: real time      0.6688

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2931283E+00  (-0.1219004E+00)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8198872 magnetization 

 Broyden mixing:
  rms(total) = 0.36519E-01    rms(broyden)= 0.36355E-01
  rms(prec ) = 0.40913E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -117.59372997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.00819299
  PAW double counting   =       106.79701382     -121.71228040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.70961421
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82808066 eV

  energy without entropy =       -2.82808066  energy(sigma->0) =       -2.82808066


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1295
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0618: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2216: real time      0.2216
    MIXING:  cpu time      0.1969: real time      0.1969
    --------------------------------------------
      LOOP:  cpu time      0.6740: real time      0.6742

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.7205187E-03  (-0.1596724E-02)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8212243 magnetization 

 Broyden mixing:
  rms(total) = 0.22244E-01    rms(broyden)= 0.22225E-01
  rms(prec ) = 0.25171E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3880
  2.3880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -117.87897000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.03578800
  PAW double counting   =       109.08092928     -123.94730317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.50158242
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82880118 eV

  energy without entropy =       -2.82880118  energy(sigma->0) =       -2.82880118


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0617: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2255: real time      0.2256
    MIXING:  cpu time      0.1987: real time      0.1987
    --------------------------------------------
      LOOP:  cpu time      0.6778: real time      0.6780

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1603306E-03  (-0.3300395E-03)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8208539 magnetization 

 Broyden mixing:
  rms(total) = 0.51530E-02    rms(broyden)= 0.51496E-02
  rms(prec ) = 0.63514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5956
  0.9004  2.2908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -118.30648219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07523232
  PAW double counting   =       112.21677114     -127.01531959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.18150030
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82896151 eV

  energy without entropy =       -2.82896151  energy(sigma->0) =       -2.82896151


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1277
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2263: real time      0.2263
    MIXING:  cpu time      0.1999: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      0.6736: real time      0.6738

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.4180678E-04  (-0.2212737E-04)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8215609 magnetization 

 Broyden mixing:
  rms(total) = 0.26297E-02    rms(broyden)= 0.26294E-02
  rms(prec ) = 0.33091E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7539
  0.9103  2.2296  2.1218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -118.27521378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07112041
  PAW double counting   =       112.15885423     -126.95549606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.21052162
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82891971 eV

  energy without entropy =       -2.82891971  energy(sigma->0) =       -2.82891971


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2200: real time      0.2201
    MIXING:  cpu time      0.2002: real time      0.2002
    --------------------------------------------
      LOOP:  cpu time      0.6753: real time      0.6755

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.7447326E-05  (-0.7858588E-05)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8218544 magnetization 

 Broyden mixing:
  rms(total) = 0.76274E-03    rms(broyden)= 0.76115E-03
  rms(prec ) = 0.11880E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7043
  2.4702  2.1525  1.0972  1.0972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -118.28135418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.06979260
  PAW double counting   =       112.38418840     -127.16875343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.21512276
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82891226 eV

  energy without entropy =       -2.82891226  energy(sigma->0) =       -2.82891226


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0643: real time      0.0644
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2255: real time      0.2255
    MIXING:  cpu time      0.2021: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time      0.6812: real time      0.6813

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.8375310E-05  (-0.6851491E-06)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8219831 magnetization 

 Broyden mixing:
  rms(total) = 0.42958E-03    rms(broyden)= 0.42893E-03
  rms(prec ) = 0.77809E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8434
  2.8542  2.8542  1.5856  1.0313  0.8915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -118.29290371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07045557
  PAW double counting   =       112.41639259     -127.19987579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.20532641
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82892063 eV

  energy without entropy =       -2.82892063  energy(sigma->0) =       -2.82892063


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




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1267
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2275: real time      0.2275
    MIXING:  cpu time      0.2039: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time      0.6843: real time      0.6845

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2008420E-04  (-0.7502851E-06)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8219853 magnetization 

 Broyden mixing:
  rms(total) = 0.22798E-03    rms(broyden)= 0.22791E-03
  rms(prec ) = 0.41710E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6891
  2.7476  2.7476  1.4149  1.3445  0.9401  0.9401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -118.30121546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07050313
  PAW double counting   =       112.38491446     -127.16833412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.19714583
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82894072 eV

  energy without entropy =       -2.82894072  energy(sigma->0) =       -2.82894072


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




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1290: real time      0.1291
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2212: real time      0.2213
    MIXING:  cpu time      0.2063: real time      0.2063
    --------------------------------------------
      LOOP:  cpu time      0.6824: real time      0.6826

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1708161E-04  (-0.1043171E-06)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8219727 magnetization 

 Broyden mixing:
  rms(total) = 0.11483E-03    rms(broyden)= 0.11483E-03
  rms(prec ) = 0.29859E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2331
  5.6074  2.7146  2.7146  1.6208  0.9420  1.0465  0.9859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -118.30328641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07064144
  PAW double counting   =       112.40877575     -127.19162749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.19579820
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82895780 eV

  energy without entropy =       -2.82895780  energy(sigma->0) =       -2.82895780


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




--------------------------------------- Iteration     32(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1279
    SETDIJ:  cpu time      0.0644: real time      0.0645
     EDDAV:  cpu time      0.0554: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2220: real time      0.2220
    MIXING:  cpu time      0.2075: real time      0.2075
    --------------------------------------------
      LOOP:  cpu time      0.6772: real time      0.6774

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3318205E-04  (-0.8343556E-06)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8219380 magnetization 

 Broyden mixing:
  rms(total) = 0.67020E-04    rms(broyden)= 0.66824E-04
  rms(prec ) = 0.12136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2959
  6.5179  2.4167  2.4167  2.4580  1.6656  1.0337  0.9787  0.8796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -118.30558290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07058289
  PAW double counting   =       112.39874053     -127.18182470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.19324392
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82899098 eV

  energy without entropy =       -2.82899098  energy(sigma->0) =       -2.82899098


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




--------------------------------------- Iteration     32(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1269
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2271: real time      0.2271
    MIXING:  cpu time      0.2101: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time      0.6898: real time      0.6900

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1632729E-04  (-0.1528492E-06)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8219515 magnetization 

 Broyden mixing:
  rms(total) = 0.82243E-04    rms(broyden)= 0.82227E-04
  rms(prec ) = 0.11276E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5217
  7.9729  3.9148  2.6461  2.6461  1.5907  1.0810  1.0350  0.9498  0.8589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -118.30723901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07071044
  PAW double counting   =       112.40576646     -127.18868641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.19189590
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82900731 eV

  energy without entropy =       -2.82900731  energy(sigma->0) =       -2.82900731


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




--------------------------------------- Iteration     32(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2329: real time      0.2329
    MIXING:  cpu time      0.2123: real time      0.2123
    --------------------------------------------
      LOOP:  cpu time      0.7023: real time      0.7025

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.5564039E-05  (-0.4696104E-07)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8219581 magnetization 

 Broyden mixing:
  rms(total) = 0.60639E-04    rms(broyden)= 0.60625E-04
  rms(prec ) = 0.69899E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3834
  8.1660  3.9275  2.6475  2.6475  1.6008  1.1972  1.0584  0.9785  0.8051  0.8051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -118.30565594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07062179
  PAW double counting   =       112.40604328     -127.18903713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.19332198
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82901287 eV

  energy without entropy =       -2.82901287  energy(sigma->0) =       -2.82901287


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




--------------------------------------- Iteration     32(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1412: real time      0.1414
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0554: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2205: real time      0.2205
    MIXING:  cpu time      0.2147: real time      0.2147
    --------------------------------------------
      LOOP:  cpu time      0.6960: real time      0.6963

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3370785E-05  (-0.1422486E-07)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8219680 magnetization 

 Broyden mixing:
  rms(total) = 0.18611E-04    rms(broyden)= 0.18554E-04
  rms(prec ) = 0.26921E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6357
  9.1940  4.9908  3.0000  2.7700  2.6513  1.6000  1.0595  0.9955  0.9955  0.8765
  0.8599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -118.30487850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07054417
  PAW double counting   =       112.40131926     -127.18442109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.19391719
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82901624 eV

  energy without entropy =       -2.82901624  energy(sigma->0) =       -2.82901624


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




--------------------------------------- Iteration     32(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1288: real time      0.1289
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2253: real time      0.2254
    MIXING:  cpu time      0.2176: real time      0.2177
    --------------------------------------------
      LOOP:  cpu time      0.6977: real time      0.6980

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1339349E-05  (-0.6770270E-08)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8219694 magnetization 

 Broyden mixing:
  rms(total) = 0.22614E-04    rms(broyden)= 0.22605E-04
  rms(prec ) = 0.24660E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6060
  9.3486  5.4589  3.1681  2.6246  2.6246  1.6476  1.5804  1.0791  0.9831  0.9831
  0.8868  0.8868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -118.30411624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07046658
  PAW double counting   =       112.39828350     -127.18142253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.19456601
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82901758 eV

  energy without entropy =       -2.82901758  energy(sigma->0) =       -2.82901758


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




--------------------------------------- Iteration     32(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0646: real time      0.0646
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2539: real time      0.2540

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3952207E-06  (-0.1454433E-08)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8219694 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.09519366
  -Hartree energ DENC   =      -118.30427928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07048813
  PAW double counting   =       112.39951591     -127.18263847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.19444138
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.82901798 eV

  energy without entropy =       -2.82901798  energy(sigma->0) =       -2.82901798


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.2699       2 -37.6540
 
 
 
 E-fermi :  -4.1641     XC(G=0):  -0.4584     alpha+bet : -0.1025

 val. band max:       -4.4337087857   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.2226554184   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.2110533673
 Fermi energy:        -4.1641101288

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.1635      2.00000
      2      -4.4337      2.00000
      3      -1.2227      0.00000
      4      -0.1767      0.00000
      5      -0.1767      0.00000
      6       0.0800      0.00000
      7       0.7702      0.00000
      8       0.7825      0.00000
      9       0.9226      0.00000
     10       1.2294      0.00000
     11       1.2294      0.00000
     12       1.3332      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
-43.225   2.269   0.000  -0.032  -0.000
  2.269  -8.580  -0.000   0.063   0.000
  0.000  -0.000   0.033   0.000   0.000
 -0.032   0.063   0.000  -0.028  -0.000
 -0.000   0.000   0.000  -0.000   0.033
 total augmentation occupancy for first ion, spin component:            1
  2.002   0.033   0.000  -0.008  -0.000
  0.033   1.690  -0.000   0.484   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.008   0.484  -0.000   0.139   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2988: real time      0.2988
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0319: real time      0.0318
    STRESS:  cpu time      0.2993: real time      0.2997
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2219: real time      0.2219
    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     0.02340     0.02340     0.02340
  Ewald      -9.11622    -9.11622    27.32764    -0.00000    -0.00000     0.00000
  Hartree    33.55474    33.55474    51.19483     0.00000    -0.00000     0.00000
  E(xc)     -16.75277   -16.75277   -16.61113    -0.00000    -0.00000     0.00000
  Local     -55.05804   -55.05804  -107.14439     0.00000     0.00000    -0.00000
  n-local   -29.00011   -29.00011   -34.40445     0.00000     0.00000    -0.00000
  augment    14.95538    14.95538    14.91283     0.00000     0.00000     0.00000
  Kinetic    61.37351    61.37351    71.48524    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02012    -0.02012     6.78396     0.00000    -0.00000     0.00000
  in kB      -0.01865    -0.01865     6.28999     0.00000    -0.00000     0.00000
  external pressure =        2.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.37 kB
  total pressure  =      2.45 kB
  Total+kin.    -0.019      -0.019       7.400       0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.342E-07 -.320E-06 0.395E+02   -.262E-07 0.245E-06 -.303E+02   -.131E-07 0.121E-06 -.150E+02   0.276E-12 -.261E-11 0.931E-04
   -.201E-07 0.188E-06 -.232E+02   0.262E-07 -.245E-06 0.303E+02   -.114E-08 0.107E-07 -.131E+01   0.140E-12 -.133E-11 -.130E-05
 -----------------------------------------------------------------------------------------------
   0.141E-07 -.132E-06 0.163E+02   -.168E-17 0.149E-17 0.000E+00   -.143E-07 0.132E-06 -.163E+02   0.416E-12 -.395E-11 0.918E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.80082        -0.000000      0.000000     -5.783515
      6.00000      6.00000      5.99228         0.000000     -0.000000      5.781951
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.001564


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.82901798 eV

  energy  without entropy=       -2.82901798  energy(sigma->0) =       -2.82901798
 d Force =-0.2933893E+00[-0.332E+00,-0.255E+00]  d Energy =-0.2921917E+00-0.120E-02
 d Force =-0.1661750E+01[-0.174E+01,-0.158E+01]  d Ewald  =-0.1659902E+01-0.185E-02
 


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


    POTLOK:  cpu time      0.2182: real time      0.2188


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.829018  see above
  kinetic energy EKIN   =         0.443918
  kin. lattice  EKIN_LAT=         0.000000  (temperature 3434.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.385100 eV

  maximum distance moved by ions :      0.30E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1630: real time      0.1630
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time     10.5413: real time     10.5469


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1264: real time      0.1265
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2249: real time      0.2250
    MIXING:  cpu time      0.1952: real time      0.1952
    --------------------------------------------
      LOOP:  cpu time      0.6661: real time      0.6664

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2641224E+00  (-0.6397319E-01)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8034193 magnetization 

 Broyden mixing:
  rms(total) = 0.28014E-01    rms(broyden)= 0.27868E-01
  rms(prec ) = 0.31051E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.03630075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.09160811
  PAW double counting   =       112.39972413     -127.18286111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.52261803
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56489516 eV

  energy without entropy =       -2.56489516  energy(sigma->0) =       -2.56489516


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2196: real time      0.2199
    MIXING:  cpu time      0.1964: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time      0.6694: real time      0.6698

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.5574013E-03  (-0.9366870E-03)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8044757 magnetization 

 Broyden mixing:
  rms(total) = 0.17382E-01    rms(broyden)= 0.17365E-01
  rms(prec ) = 0.19427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4326
  2.4326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.24833262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.11229883
  PAW double counting   =       114.32073218     -129.06528602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37041742
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56545257 eV

  energy without entropy =       -2.56545257  energy(sigma->0) =       -2.56545257


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2255: real time      0.2255
    MIXING:  cpu time      0.1976: real time      0.1976
    --------------------------------------------
      LOOP:  cpu time      0.6765: real time      0.6766

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2211328E-03  (-0.1930556E-03)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8042708 magnetization 

 Broyden mixing:
  rms(total) = 0.40278E-02    rms(broyden)= 0.40254E-02
  rms(prec ) = 0.49090E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6380
  0.9724  2.3035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.57089347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.14217313
  PAW double counting   =       117.04673542     -131.73469411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.13454717
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56567370 eV

  energy without entropy =       -2.56567370  energy(sigma->0) =       -2.56567370


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1264: real time      0.1265
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0556: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2255: real time      0.2256
    MIXING:  cpu time      0.1999: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      0.6718: real time      0.6721

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2521344E-04  (-0.1460293E-04)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8047894 magnetization 

 Broyden mixing:
  rms(total) = 0.20318E-02    rms(broyden)= 0.20316E-02
  rms(prec ) = 0.24869E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7692
  0.9141  2.3066  2.0868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.54249602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.13860970
  PAW double counting   =       116.98157615     -131.66824070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.16065012
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56564849 eV

  energy without entropy =       -2.56564849  energy(sigma->0) =       -2.56564849


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2342: real time      0.2345
    MIXING:  cpu time      0.2014: real time      0.2014
    --------------------------------------------
      LOOP:  cpu time      0.6886: real time      0.6891

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.3217975E-05  (-0.4372898E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8050105 magnetization 

 Broyden mixing:
  rms(total) = 0.59023E-03    rms(broyden)= 0.58912E-03
  rms(prec ) = 0.86243E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7200
  2.3594  2.3232  1.0988  1.0988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.54590990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.13758867
  PAW double counting   =       117.18546547     -131.86225465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.16608735
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56564527 eV

  energy without entropy =       -2.56564527  energy(sigma->0) =       -2.56564527


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




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0618: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2249: real time      0.2249
    MIXING:  cpu time      0.2022: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time      0.6805: real time      0.6806

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3291732E-05  (-0.3190225E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8050861 magnetization 

 Broyden mixing:
  rms(total) = 0.30180E-03    rms(broyden)= 0.30149E-03
  rms(prec ) = 0.53377E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8412
  2.8314  2.8314  1.5818  1.0422  0.9189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.55342531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.13798950
  PAW double counting   =       117.21122558     -131.88707233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.15991850
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56564856 eV

  energy without entropy =       -2.56564856  energy(sigma->0) =       -2.56564856


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




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1272
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2250: real time      0.2251
    MIXING:  cpu time      0.2037: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time      0.6817: real time      0.6818

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.7448909E-05  (-0.2878967E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8050928 magnetization 

 Broyden mixing:
  rms(total) = 0.13077E-03    rms(broyden)= 0.13071E-03
  rms(prec ) = 0.28101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6903
  2.7093  2.7093  1.4062  1.4062  0.9555  0.9555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.55918657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.13806589
  PAW double counting   =       117.20455511     -131.87978089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.15486204
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56565601 eV

  energy without entropy =       -2.56565601  energy(sigma->0) =       -2.56565601


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




--------------------------------------- Iteration     33(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1272
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2205: real time      0.2207
    MIXING:  cpu time      0.2047: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time      0.6782: real time      0.6785

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1054209E-04  (-0.7698442E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8050759 magnetization 

 Broyden mixing:
  rms(total) = 0.65414E-04    rms(broyden)= 0.65406E-04
  rms(prec ) = 0.19598E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2066
  5.4134  2.6924  2.6924  1.5979  0.9749  0.9824  1.0929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.56044549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.13814583
  PAW double counting   =       117.21842088     -131.89337572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.15396455
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56566655 eV

  energy without entropy =       -2.56566655  energy(sigma->0) =       -2.56566655


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




--------------------------------------- Iteration     33(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1265: real time      0.1265
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2250: real time      0.2250
    MIXING:  cpu time      0.2075: real time      0.2076
    --------------------------------------------
      LOOP:  cpu time      0.6850: real time      0.6852

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1402570E-04  (-0.3506893E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8050580 magnetization 

 Broyden mixing:
  rms(total) = 0.38027E-04    rms(broyden)= 0.37908E-04
  rms(prec ) = 0.78834E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3014
  6.4291  2.5428  2.4352  2.4352  1.6216  1.0616  0.9840  0.9016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.56280023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.13814601
  PAW double counting   =       117.21262283     -131.88754806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.15165362
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56568058 eV

  energy without entropy =       -2.56568058  energy(sigma->0) =       -2.56568058


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




--------------------------------------- Iteration     33(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1288: real time      0.1288
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2213: real time      0.2214
    MIXING:  cpu time      0.2097: real time      0.2097
    --------------------------------------------
      LOOP:  cpu time      0.6857: real time      0.6859

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.9122405E-05  (-0.6401095E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8050660 magnetization 

 Broyden mixing:
  rms(total) = 0.35835E-04    rms(broyden)= 0.35817E-04
  rms(prec ) = 0.53348E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4470
  7.6759  3.5186  2.6549  2.6549  1.5913  1.0769  1.0432  0.9618  0.8458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.56296675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.13816274
  PAW double counting   =       117.21200755     -131.88703008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.15141565
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56568970 eV

  energy without entropy =       -2.56568970  energy(sigma->0) =       -2.56568970


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




--------------------------------------- Iteration     33(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2261: real time      0.2263
    MIXING:  cpu time      0.2120: real time      0.2121
    --------------------------------------------
      LOOP:  cpu time      0.6915: real time      0.6919

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2821796E-05  (-0.1582668E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8050681 magnetization 

 Broyden mixing:
  rms(total) = 0.32283E-04    rms(broyden)= 0.32277E-04
  rms(prec ) = 0.39398E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4706
  7.9875  3.6897  2.6864  2.6864  2.2371  1.5859  1.0745  0.9943  0.8820  0.8820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.56251620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.13814691
  PAW double counting   =       117.21289880     -131.88797202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.15180251
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56569252 eV

  energy without entropy =       -2.56569252  energy(sigma->0) =       -2.56569252


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




--------------------------------------- Iteration     33(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1268: real time      0.1268
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0554: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2190: real time      0.2190
    MIXING:  cpu time      0.2137: real time      0.2138
    --------------------------------------------
      LOOP:  cpu time      0.6791: real time      0.6793

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2333690E-05  (-0.9590243E-08)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8050747 magnetization 

 Broyden mixing:
  rms(total) = 0.87368E-05    rms(broyden)= 0.86923E-05
  rms(prec ) = 0.13338E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6102
  9.1120  4.9449  2.8322  2.8322  2.6245  1.5967  1.0588  1.0119  0.9685  0.9117
  0.8187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.56181393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.13807571
  PAW double counting   =       117.21083794     -131.88590005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.15244702
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56569485 eV

  energy without entropy =       -2.56569485  energy(sigma->0) =       -2.56569485


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




--------------------------------------- Iteration     33(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1271
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2530: real time      0.2531

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3996892E-06  (-0.1042594E-08)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8050747 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.39840905
  -Hartree energ DENC   =      -119.56164913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.13805704
  PAW double counting   =       117.21059161     -131.88563786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.15260941
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.56569525 eV

  energy without entropy =       -2.56569525  energy(sigma->0) =       -2.56569525


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.2539       2 -37.8879
 
 
 
 E-fermi :  -4.1651     XC(G=0):  -0.4574     alpha+bet : -0.1025

 val. band max:       -4.4257103616   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.2077835008   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.2179268608
 Fermi energy:        -4.1650805124

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.1506      2.00000
      2      -4.4257      2.00000
      3      -1.2078      0.00000
      4      -0.1693      0.00000
      5      -0.1693      0.00000
      6       0.0811      0.00000
      7       0.7732      0.00000
      8       0.7842      0.00000
      9       0.9224      0.00000
     10       1.2276      0.00000
     11       1.2276      0.00000
     12       1.3305      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
-43.228   2.285   0.000  -0.042  -0.000
  2.285  -8.599  -0.000   0.055   0.000
  0.000  -0.000   0.016   0.000  -0.000
 -0.042   0.055   0.000  -0.053  -0.000
 -0.000   0.000  -0.000  -0.000   0.016
 total augmentation occupancy for first ion, spin component:            1
  2.003   0.038  -0.000   0.004   0.000
  0.038   1.802  -0.000   0.548   0.000
 -0.000  -0.000   0.000  -0.000  -0.000
  0.004   0.548  -0.000   0.166   0.000
  0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2606: real time      0.2607
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.2831: real time      0.2831
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2193: real time      0.2194
    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     0.02340     0.02340     0.02340
  Ewald      -9.11377    -9.11377    28.62595    -0.00000    -0.00000     0.00000
  Hartree    34.00006    34.00006    51.56164    -0.00000    -0.00000     0.00000
  E(xc)     -16.83080   -16.83080   -16.68457     0.00000    -0.00000     0.00000
  Local     -55.53562   -55.53562  -108.24332     0.00000     0.00000    -0.00000
  n-local   -30.16966   -30.16966   -36.18837     0.00000     0.00000    -0.00000
  augment    14.62703    14.62703    14.52418    -0.00000     0.00000     0.00000
  Kinetic    62.97802    62.97802    74.25039     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02134    -0.02134     7.86930    -0.00000    -0.00000     0.00000
  in kB      -0.01979    -0.01979     7.29630    -0.00000    -0.00000     0.00000
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.19 kB
  total pressure  =      2.61 kB
  Total+kin.    -0.020      -0.020       7.876      -0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.396E-07 -.371E-06 0.418E+02   -.308E-07 0.289E-06 -.325E+02   -.153E-07 0.144E-06 -.162E+02   0.209E-11 -.180E-10 -.126E-05
   -.230E-07 0.216E-06 -.243E+02   0.308E-07 -.289E-06 0.325E+02   -.124E-08 0.117E-07 -.131E+01   0.101E-11 -.870E-11 0.122E-04
 -----------------------------------------------------------------------------------------------
   0.166E-07 -.156E-06 0.175E+02   -.174E-17 0.149E-17 0.000E+00   -.166E-07 0.156E-06 -.175E+02   0.310E-11 -.267E-10 0.109E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.80600        -0.000000      0.000000     -6.936614
      6.00000      6.00000      5.95596         0.000000     -0.000000      6.933463
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.003151


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.56569525 eV

  energy  without entropy=       -2.56569525  energy(sigma->0) =       -2.56569525
 d Force =-0.2638540E+00[-0.288E+00,-0.240E+00]  d Energy =-0.2633227E+00-0.531E-03
 d Force =-0.1304038E+01[-0.135E+01,-0.126E+01]  d Ewald  =-0.1303215E+01-0.822E-03
 


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


    POTLOK:  cpu time      0.2186: real time      0.2187


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.565695  see above
  kinetic energy EKIN   =         0.185110
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1432.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.380586 eV

  maximum distance moved by ions :      0.16E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1357: real time      0.1358
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0124: real time      0.0124
     LOOP+:  cpu time      9.7307: real time      9.7358


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1264: real time      0.1264
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2201: real time      0.2202
    MIXING:  cpu time      0.1950: real time      0.1950
    --------------------------------------------
      LOOP:  cpu time      0.6612: real time      0.6615

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1632244E+00  (-0.1865749E-01)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7944673 magnetization 

 Broyden mixing:
  rms(total) = 0.15702E-01    rms(broyden)= 0.15615E-01
  rms(prec ) = 0.17284E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.14154496
  -Hartree energ DENC   =      -119.96718377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.15005202
  PAW double counting   =       117.21098749     -131.88605883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.33895573
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.40247041 eV

  energy without entropy =       -2.40247041  energy(sigma->0) =       -2.40247041


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1278: real time      0.1279
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2196: real time      0.2196
    MIXING:  cpu time      0.1962: real time      0.1963
    --------------------------------------------
      LOOP:  cpu time      0.6702: real time      0.6704

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1988918E-03  (-0.2957537E-03)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7950924 magnetization 

 Broyden mixing:
  rms(total) = 0.98733E-02    rms(broyden)= 0.98643E-02
  rms(prec ) = 0.10952E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4546
  2.4546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.14154496
  -Hartree energ DENC   =      -120.08282344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.16139311
  PAW double counting   =       118.35864456     -133.01188933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.25668261
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.40266930 eV

  energy without entropy =       -2.40266930  energy(sigma->0) =       -2.40266930


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2248: real time      0.2249
    MIXING:  cpu time      0.1972: real time      0.1973
    --------------------------------------------
      LOOP:  cpu time      0.6758: real time      0.6760

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.9310212E-04  (-0.5977405E-04)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7949928 magnetization 

 Broyden mixing:
  rms(total) = 0.22644E-02    rms(broyden)= 0.22630E-02
  rms(prec ) = 0.27353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6679
  1.0116  2.3243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.14154496
  -Hartree energ DENC   =      -120.25899811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.17773011
  PAW double counting   =       120.01043894     -134.63052219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.13009957
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.40276241 eV

  energy without entropy =       -2.40276241  energy(sigma->0) =       -2.40276241


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1267: real time      0.1267
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2261: real time      0.2263
    MIXING:  cpu time      0.1991: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time      0.6725: real time      0.6728

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.7920723E-05  (-0.4752338E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7952663 magnetization 

 Broyden mixing:
  rms(total) = 0.11387E-02    rms(broyden)= 0.11387E-02
  rms(prec ) = 0.13725E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7790
  0.9230  2.3809  2.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.14154496
  -Hartree energ DENC   =      -120.24319734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.17575200
  PAW double counting   =       119.97811059     -134.59721752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14489062
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.40275449 eV

  energy without entropy =       -2.40275449  energy(sigma->0) =       -2.40275449


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




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1272
    SETDIJ:  cpu time      0.0645: real time      0.0646
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2193: real time      0.2193
    MIXING:  cpu time      0.2009: real time      0.2010
    --------------------------------------------
      LOOP:  cpu time      0.6737: real time      0.6739

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.5955353E-06  (-0.1307427E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7953813 magnetization 

 Broyden mixing:
  rms(total) = 0.31435E-03    rms(broyden)= 0.31382E-03
  rms(prec ) = 0.45016E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7134
  2.3466  2.3466  1.0802  1.0802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.14154496
  -Hartree energ DENC   =      -120.24465595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.17518090
  PAW double counting   =       120.10325195     -134.71651234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14870685
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.40275389 eV

  energy without entropy =       -2.40275389  energy(sigma->0) =       -2.40275389


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




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1272
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2533: real time      0.2534

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.6245708E-06  (-0.8731223E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7953813 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.14154496
  -Hartree energ DENC   =      -120.24822593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.17535469
  PAW double counting   =       120.11840970     -134.73105547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14592590
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.40275452 eV

  energy without entropy =       -2.40275452  energy(sigma->0) =       -2.40275452


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.2547       2 -38.0346
 
 
 
 E-fermi :  -4.1533     XC(G=0):  -0.4737     alpha+bet : -0.1025

 val. band max:       -4.4197459544   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.1885000620   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.2312458924
 Fermi energy:        -4.1532991105

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.1532      2.00000
      2      -4.4197      2.00000
      3      -1.1885      0.00000
      4      -0.1628      0.00000
      5      -0.1628      0.00000
      6       0.0589      0.00000
      7       0.7649      0.00000
      8       0.7683      0.00000
      9       0.8921      0.00000
     10       1.2074      0.00000
     11       1.2074      0.00000
     12       1.3440      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
-43.234   2.292   0.000  -0.048  -0.000
  2.292  -8.609  -0.000   0.049   0.000
  0.000  -0.000   0.006   0.000   0.000
 -0.048   0.049   0.000  -0.066  -0.000
 -0.000   0.000   0.000  -0.000   0.006
 total augmentation occupancy for first ion, spin component:            1
  2.003   0.041  -0.000   0.011   0.000
  0.041   1.866  -0.000   0.587   0.000
 -0.000  -0.000   0.000  -0.000  -0.000
  0.011   0.587  -0.000   0.185   0.000
  0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2610: real time      0.2611
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0320: real time      0.0320
    STRESS:  cpu time      0.2824: real time      0.2824
    FORHAR:  cpu time      0.0349: real time      0.0350
    MIXING:  cpu time      0.2046: real time      0.2046
    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     0.02340     0.02340     0.02340
  Ewald      -9.11248    -9.11248    29.36650    -0.00000    -0.00000     0.00000
  Hartree    34.24785    34.24785    51.76055    -0.00000    -0.00000     0.00000
  E(xc)     -16.87394   -16.87394   -16.72483     0.00000    -0.00000     0.00000
  Local     -55.80070   -55.80070  -108.84847     0.00000     0.00000    -0.00000
  n-local   -30.83718   -30.83718   -37.21167     0.00000     0.00000    -0.00000
  augment    14.44053    14.44053    14.29741     0.00000     0.00000    -0.00000
  Kinetic    63.89208    63.89208    75.83547    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02044    -0.02044     8.49836     0.00000    -0.00000     0.00000
  in kB      -0.01895    -0.01895     7.87956     0.00000    -0.00000     0.00000
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.06 kB
  total pressure  =      2.67 kB
  Total+kin.    -0.019      -0.019       8.048       0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.447E-07 -.419E-06 0.432E+02   -.349E-07 0.328E-06 -.339E+02   -.178E-07 0.165E-06 -.169E+02   -.324E-10 0.312E-09 -.227E-02
   -.257E-07 0.241E-06 -.249E+02   0.349E-07 -.328E-06 0.339E+02   -.135E-08 0.126E-07 -.130E+01   -.121E-10 0.117E-09 0.119E-02
 -----------------------------------------------------------------------------------------------
   0.190E-07 -.178E-06 0.182E+02   -.175E-17 0.143E-17 0.000E+00   -.192E-07 0.178E-06 -.182E+02   -.445E-10 0.429E-09 -.108E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.80879        -0.000000      0.000000     -7.631349
      6.00000      6.00000      5.93637         0.000000     -0.000000      7.627120
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.004230


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.40275452 eV

  energy  without entropy=       -2.40275452  energy(sigma->0) =       -2.40275452
 d Force =-0.1630029E+00[-0.171E+00,-0.155E+00]  d Energy =-0.1629407E+00-0.622E-04
 d Force =-0.7432801E+00[-0.758E+00,-0.729E+00]  d Ewald  =-0.7431359E+00-0.144E-03
 


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


    POTLOK:  cpu time      0.2198: real time      0.2199


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.402755  see above
  kinetic energy EKIN   =         0.025587
  kin. lattice  EKIN_LAT=         0.000000  (temperature  197.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.377167 eV

  maximum distance moved by ions :      0.10E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1362: real time      0.1362
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0123: real time      0.0123
     LOOP+:  cpu time      4.9170: real time      4.9202


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2241: real time      0.2242
    MIXING:  cpu time      0.1952: real time      0.1953
    --------------------------------------------
      LOOP:  cpu time      0.6726: real time      0.6728

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.1043929E-01  (-0.6805977E-04)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7947447 magnetization 

 Broyden mixing:
  rms(total) = 0.10207E-02    rms(broyden)= 0.10155E-02
  rms(prec ) = 0.11281E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.18780226
  -Hartree energ DENC   =      -120.27638228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.17615523
  PAW double counting   =       120.11861485     -134.73072282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.15492528
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.39231460 eV

  energy without entropy =       -2.39231460  energy(sigma->0) =       -2.39231460


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1272
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0685: real time      0.0686
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2217: real time      0.2217
    MIXING:  cpu time      0.1963: real time      0.1963
    --------------------------------------------
      LOOP:  cpu time      0.6780: real time      0.6781

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9521750E-07  (-0.1074069E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7947847 magnetization 

 Broyden mixing:
  rms(total) = 0.62097E-03    rms(broyden)= 0.62040E-03
  rms(prec ) = 0.69572E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3676
  2.3676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.18780226
  -Hartree energ DENC   =      -120.28415544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.17690663
  PAW double counting   =       120.19492863     -134.80568672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14925331
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.39231450 eV

  energy without entropy =       -2.39231450  energy(sigma->0) =       -2.39231450


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1276
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2199: real time      0.2199
    MIXING:  cpu time      0.1976: real time      0.1977
    --------------------------------------------
      LOOP:  cpu time      0.6648: real time      0.6650

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3825130E-05  (-0.2443201E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7947850 magnetization 

 Broyden mixing:
  rms(total) = 0.14011E-03    rms(broyden)= 0.14002E-03
  rms(prec ) = 0.19629E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7867
  1.2972  2.2762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.18780226
  -Hartree energ DENC   =      -120.29452503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.17784606
  PAW double counting   =       120.29575954     -134.90448597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14185864
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.39231833 eV

  energy without entropy =       -2.39231833  energy(sigma->0) =       -2.39231833


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1292: real time      0.1293
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2245: real time      0.2248
    MIXING:  cpu time      0.1989: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time      0.6785: real time      0.6789

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1053203E-05  (-0.2191456E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7948091 magnetization 

 Broyden mixing:
  rms(total) = 0.58880E-04    rms(broyden)= 0.58861E-04
  rms(prec ) = 0.11251E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7589
  0.8799  2.2753  2.1215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.18780226
  -Hartree energ DENC   =      -120.29402183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.17774321
  PAW double counting   =       120.29975628     -134.90822728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14251547
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.39231938 eV

  energy without entropy =       -2.39231938  energy(sigma->0) =       -2.39231938


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




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0555: real time      0.0556
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2277: real time      0.2277
    MIXING:  cpu time      0.2003: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      0.6752: real time      0.6754

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1295036E-05  (-0.7122518E-08)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7948183 magnetization 

 Broyden mixing:
  rms(total) = 0.29724E-04    rms(broyden)= 0.29687E-04
  rms(prec ) = 0.78712E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8896
  2.4927  2.4927  1.0045  1.5686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.18780226
  -Hartree energ DENC   =      -120.29442435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.17773054
  PAW double counting   =       120.30708938     -134.91525582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14240613
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.39232068 eV

  energy without entropy =       -2.39232068  energy(sigma->0) =       -2.39232068


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




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1265: real time      0.1266
    SETDIJ:  cpu time      0.0643: real time      0.0644
     EDDAV:  cpu time      0.0619: real time      0.0619
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2192: real time      0.2193
    MIXING:  cpu time      0.2022: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time      0.6741: real time      0.6744

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2365590E-05  (-0.1734810E-07)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7948185 magnetization 

 Broyden mixing:
  rms(total) = 0.17243E-04    rms(broyden)= 0.17240E-04
  rms(prec ) = 0.44598E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8423
  2.8063  2.8063  0.9673  1.3158  1.3158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.18780226
  -Hartree energ DENC   =      -120.29509021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.17773463
  PAW double counting   =       120.30786502     -134.91591526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14186293
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.39232304 eV

  energy without entropy =       -2.39232304  energy(sigma->0) =       -2.39232304


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




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1272
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2222: real time      0.2225
    MIXING:  cpu time      0.2036: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time      0.6790: real time      0.6794

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1432619E-05  (-0.7405411E-08)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7948159 magnetization 

 Broyden mixing:
  rms(total) = 0.18870E-04    rms(broyden)= 0.18868E-04
  rms(prec ) = 0.28187E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3882
  5.5008  2.6718  2.6718  1.5118  1.0175  0.9552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.18780226
  -Hartree energ DENC   =      -120.29517328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.17771006
  PAW double counting   =       120.30764285     -134.91566351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14178630
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.39232447 eV

  energy without entropy =       -2.39232447  energy(sigma->0) =       -2.39232447


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




--------------------------------------- Iteration     35(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2533: real time      0.2535

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.9885184E-06  (-0.5794801E-08)
 number of electron       4.0000009 magnetization 
 augmentation part        0.7948159 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        11.18780226
  -Hartree energ DENC   =      -120.29557916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.17774781
  PAW double counting   =       120.30921211     -134.91727559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14137634
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.39232546 eV

  energy without entropy =       -2.39232546  energy(sigma->0) =       -2.39232546


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.2534       2 -38.0429
 
 
 
 E-fermi :  -4.1656     XC(G=0):  -0.4607     alpha+bet : -0.1025

 val. band max:       -4.4184925634   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.2003051376   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.2181874257
 Fermi energy:        -4.1655752927

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.1522      2.00000
      2      -4.4185      2.00000
      3      -1.2003      0.00000
      4      -0.1655      0.00000
      5      -0.1655      0.00000
      6       0.0772      0.00000
      7       0.7685      0.00000
      8       0.7828      0.00000
      9       0.9214      0.00000
     10       1.2216      0.00000
     11       1.2216      0.00000
     12       1.3302      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
-43.234   2.293   0.000  -0.049  -0.000
  2.293  -8.610  -0.000   0.049   0.000
  0.000  -0.000   0.005   0.000   0.000
 -0.049   0.049   0.000  -0.067  -0.000
 -0.000   0.000   0.000  -0.000   0.005
 total augmentation occupancy for first ion, spin component:            1
  2.003   0.042  -0.000   0.011   0.000
  0.042   1.870  -0.000   0.589   0.000
 -0.000  -0.000   0.000  -0.000  -0.000
  0.011   0.589  -0.000   0.186   0.000
  0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2663: real time      0.2663
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0320: real time      0.0320
    STRESS:  cpu time      0.2827: real time      0.2829
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2090: real time      0.2090
    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     0.02340     0.02340     0.02340
  Ewald      -9.11240    -9.11240    29.41260    -0.00000    -0.00000     0.00000
  Hartree    34.26249    34.26249    51.77014     0.00000    -0.00000     0.00000
  E(xc)     -16.87673   -16.87673   -16.72743     0.00000    -0.00000     0.00000
  Local     -55.81679   -55.81679  -108.88180    -0.00000     0.00000    -0.00000
  n-local   -30.87967   -30.87967   -37.27614     0.00000     0.00000    -0.00000
  augment    14.42884    14.42884    14.28299     0.00000     0.00000     0.00000
  Kinetic    63.94865    63.94865    75.93276    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02220    -0.02220     8.53652     0.00000    -0.00000     0.00000
  in kB      -0.02058    -0.02058     7.91494     0.00000    -0.00000     0.00000
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =      2.62 kB
  Total+kin.    -0.021      -0.021       7.916       0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.485E-07 -.456E-06 0.433E+02   -.380E-07 0.357E-06 -.339E+02   -.189E-07 0.180E-06 -.170E+02   0.301E-10 -.286E-09 0.261E-03
   -.280E-07 0.263E-06 -.250E+02   0.380E-07 -.357E-06 0.339E+02   -.146E-08 0.138E-07 -.130E+01   0.104E-10 -.986E-10 -.408E-04
 -----------------------------------------------------------------------------------------------
   0.205E-07 -.193E-06 0.183E+02   -.176E-17 0.153E-17 0.000E+00   -.203E-07 0.194E-06 -.183E+02   0.404E-10 -.385E-09 0.220E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.80896        -0.000000      0.000000     -7.675476
      6.00000      6.00000      5.93517         0.000000     -0.000000      7.671768
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.003708


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.39232546 eV

  energy  without entropy=       -2.39232546  energy(sigma->0) =       -2.39232546
 d Force =-0.1043937E-01[-0.105E-01,-0.104E-01]  d Energy =-0.1042905E-01-0.103E-04
 d Force =-0.4625734E-01[-0.463E-01,-0.462E-01]  d Ewald  =-0.4625730E-01-0.340E-07
 


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


    POTLOK:  cpu time      0.2178: real time      0.2179


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.392325  see above
  kinetic energy EKIN   =         0.015383
  kin. lattice  EKIN_LAT=         0.000000  (temperature  119.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.376942 eV

  maximum distance moved by ions :      0.14E-02

      MLFF:  cpu time      0.0003: real time      0.0012
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1630: real time      0.1630
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0123: real time      0.0124
     LOOP+:  cpu time      6.3203: real time      6.3243


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1289: real time      0.1291
    SETDIJ:  cpu time      0.0644: real time      0.0645
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2212: real time      0.2215
    MIXING:  cpu time      0.1954: real time      0.1954
    --------------------------------------------
      LOOP:  cpu time      0.6656: real time      0.6661

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1453424E+00  (-0.1461719E-01)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8050082 magnetization 

 Broyden mixing:
  rms(total) = 0.14565E-01    rms(broyden)= 0.14481E-01
  rms(prec ) = 0.15989E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.52808974
  -Hartree energ DENC   =      -119.93383064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.16683131
  PAW double counting   =       120.30735017     -134.91544566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.97780523
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53766685 eV

  energy without entropy =       -2.53766685  energy(sigma->0) =       -2.53766685


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1263: real time      0.1264
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2251: real time      0.2254
    MIXING:  cpu time      0.1964: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time      0.6738: real time      0.6742

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1249516E-03  (-0.2265486E-03)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8040611 magnetization 

 Broyden mixing:
  rms(total) = 0.87106E-02    rms(broyden)= 0.87037E-02
  rms(prec ) = 0.96532E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3423
  2.3423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.52808974
  -Hartree energ DENC   =      -119.82659200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.15647144
  PAW double counting   =       119.21585631     -133.84475198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.05400876
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53779180 eV

  energy without entropy =       -2.53779180  energy(sigma->0) =       -2.53779180


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1290: real time      0.1291
    SETDIJ:  cpu time      0.0646: real time      0.0647
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2195: real time      0.2195
    MIXING:  cpu time      0.1971: real time      0.1972
    --------------------------------------------
      LOOP:  cpu time      0.6721: real time      0.6723

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1181834E-03  (-0.4184709E-04)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8038829 magnetization 

 Broyden mixing:
  rms(total) = 0.18150E-02    rms(broyden)= 0.18141E-02
  rms(prec ) = 0.21675E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6659
  1.0161  2.3157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.52808974
  -Hartree energ DENC   =      -119.68116484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.14294331
  PAW double counting   =       117.82907766     -132.48603716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.15796214
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53790999 eV

  energy without entropy =       -2.53790999  energy(sigma->0) =       -2.53790999


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1278
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2314: real time      0.2315
    MIXING:  cpu time      0.1992: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time      0.6802: real time      0.6805

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3247047E-05  (-0.3085180E-05)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8035376 magnetization 

 Broyden mixing:
  rms(total) = 0.91290E-03    rms(broyden)= 0.91247E-03
  rms(prec ) = 0.10966E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7674
  0.8656  2.2183  2.2183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.52808974
  -Hartree energ DENC   =      -119.68893660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.14410734
  PAW double counting   =       117.79752357     -132.45675534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14907889
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53790674 eV

  energy without entropy =       -2.53790674  energy(sigma->0) =       -2.53790674


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




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1405: real time      0.1406
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2664: real time      0.2665

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.8199487E-06  (-0.9464449E-06)
 number of electron       4.0000009 magnetization 
 augmentation part        0.8035376 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =        10.52808974
  -Hartree energ DENC   =      -119.69117061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.14489624
  PAW double counting   =       117.72727705     -132.39045314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.14369028
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.53790756 eV

  energy without entropy =       -2.53790756  energy(sigma->0) =       -2.53790756


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.2514       2 -37.9103
 
 
 
 E-fermi :  -4.1480     XC(G=0):  -0.4335     alpha+bet : -0.1025

 val. band max:       -4.4232128579   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.2141926777   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.2090201802
 Fermi energy:        -4.1479846731

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.1486      2.00000
      2      -4.4232      2.00000
      3      -1.2142      0.00000
      4      -0.1696      0.00000
      5      -0.1696      0.00000
      6       0.1084      0.00000
      7       0.7883      0.00000
      8       0.8007      0.00000
      9       0.9467      0.00000
     10       1.2512      0.00000
     11       1.2512      0.00000
     12       1.3494      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
-43.228   2.286   0.000  -0.044  -0.000
  2.286  -8.601  -0.000   0.054   0.000
  0.000  -0.000   0.014   0.000   0.000
 -0.044   0.054   0.000  -0.055  -0.000
 -0.000   0.000   0.000  -0.000   0.014
 total augmentation occupancy for first ion, spin component:            1
  2.003   0.039  -0.000   0.005   0.000
  0.039   1.813  -0.000   0.555   0.000
 -0.000  -0.000   0.000  -0.000  -0.000
  0.005   0.555  -0.000   0.170   0.000
  0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.3012: real time      0.3013
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0320: real time      0.0320
    STRESS:  cpu time      0.2828: real time      0.2829
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2021: real time      0.2021
    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     0.02340     0.02340     0.02340
  Ewald      -9.11354    -9.11354    28.75517    -0.00000    -0.00000     0.00000
  Hartree    34.04280    34.04280    51.59315     0.00000    -0.00000     0.00000
  E(xc)     -16.83869   -16.83869   -16.69199    -0.00000    -0.00000     0.00000
  Local     -55.58219   -55.58219  -108.34479     0.00000     0.00000    -0.00000
  n-local   -30.28590   -30.28590   -36.36562     0.00000     0.00000    -0.00000
  augment    14.59485    14.59485    14.48534    -0.00000     0.00000    -0.00000
  Kinetic    63.13501    63.13501    74.52180     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02427    -0.02427     7.97646    -0.00000    -0.00000     0.00000
  in kB      -0.02250    -0.02250     7.39566    -0.00000    -0.00000     0.00000
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =      2.49 kB
  Total+kin.    -0.022      -0.022       7.527      -0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.508E-07 -.478E-06 0.421E+02   -.395E-07 0.372E-06 -.328E+02   -.199E-07 0.186E-06 -.163E+02   0.992E-12 -.254E-10 0.773E-02
   -.294E-07 0.277E-06 -.244E+02   0.395E-07 -.372E-06 0.328E+02   -.158E-08 0.149E-07 -.131E+01   -.178E-10 0.172E-09 -.182E-02
 -----------------------------------------------------------------------------------------------
   0.214E-07 -.201E-06 0.176E+02   -.174E-17 0.148E-17 0.000E+00   -.215E-07 0.201E-06 -.177E+02   -.168E-10 0.146E-09 0.591E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.80649        -0.000000      0.000000     -7.053716
      6.00000      6.00000      5.95248         0.000000     -0.000000      7.053007
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000709


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.53790756 eV

  energy  without entropy=       -2.53790756  energy(sigma->0) =       -2.53790756
 d Force = 0.1456468E+00[ 0.140E+00, 0.152E+00]  d Energy = 0.1455821E+00 0.647E-04
 d Force = 0.6598129E+00[ 0.648E+00, 0.671E+00]  d Ewald  = 0.6597125E+00 0.100E-03
 


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


    POTLOK:  cpu time      0.2175: real time      0.2176


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0000: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.537908  see above
  kinetic energy EKIN   =         0.157889
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1221.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.380019 eV

  maximum distance moved by ions :      0.29E-02

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1357: real time      0.1358
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0123: real time      0.0123
     LOOP+:  cpu time      4.3039: real time      4.3077


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0553: real time      0.0553
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2194: real time      0.2195
    MIXING:  cpu time      0.1953: real time      0.1953
    --------------------------------------------
      LOOP:  cpu time      0.6615: real time      0.6617

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2536926E+00  (-0.5747127E-01)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8233628 magnetization 

 Broyden mixing:
  rms(total) = 0.28157E-01    rms(broyden)= 0.27996E-01
  rms(prec ) = 0.31023E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.28555220
  -Hartree energ DENC   =      -118.98251225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.12350726
  PAW double counting   =       117.70340962     -132.36734876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.84135091
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79159939 eV

  energy without entropy =       -2.79159939  energy(sigma->0) =       -2.79159939


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1269: real time      0.1270
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0554: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2236: real time      0.2236
    MIXING:  cpu time      0.1967: real time      0.1968
    --------------------------------------------
      LOOP:  cpu time      0.6674: real time      0.6677

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4050713E-03  (-0.8282480E-03)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8211710 magnetization 

 Broyden mixing:
  rms(total) = 0.16420E-01    rms(broyden)= 0.16408E-01
  rms(prec ) = 0.18356E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2627
  2.2627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.28555220
  -Hartree energ DENC   =      -118.77002662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.10310663
  PAW double counting   =       115.70088845     -130.40411134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.99455722
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79200446 eV

  energy without entropy =       -2.79200446  energy(sigma->0) =       -2.79200446


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1275
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2221: real time      0.2223
    MIXING:  cpu time      0.1974: real time      0.1975
    --------------------------------------------
      LOOP:  cpu time      0.6732: real time      0.6734

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2866179E-03  (-0.1505710E-03)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8205768 magnetization 

 Broyden mixing:
  rms(total) = 0.33533E-02    rms(broyden)= 0.33510E-02
  rms(prec ) = 0.40371E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6495
  1.0138  2.2851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.28555220
  -Hartree energ DENC   =      -118.49497931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07774251
  PAW double counting   =       113.29092142     -128.04563713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.19303422
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79229107 eV

  energy without entropy =       -2.79229107  energy(sigma->0) =       -2.79229107


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1276
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0553: real time      0.0553
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2194: real time      0.2194
    MIXING:  cpu time      0.1989: real time      0.1990
    --------------------------------------------
      LOOP:  cpu time      0.6657: real time      0.6658

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1445500E-05  (-0.1026048E-04)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8198535 magnetization 

 Broyden mixing:
  rms(total) = 0.16911E-02    rms(broyden)= 0.16894E-02
  rms(prec ) = 0.20809E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7566
  2.2094  2.2094  0.8510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.28555220
  -Hartree energ DENC   =      -118.50275504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.07939594
  PAW double counting   =       113.19343952     -127.95331558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.18175012
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79228963 eV

  energy without entropy =       -2.79228963  energy(sigma->0) =       -2.79228963


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1290: real time      0.1291
    SETDIJ:  cpu time      0.0644: real time      0.0645
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2239: real time      0.2239
    MIXING:  cpu time      0.2002: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      0.6793: real time      0.6796

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1059371E-04  (-0.2899468E-05)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8195727 magnetization 

 Broyden mixing:
  rms(total) = 0.64096E-03    rms(broyden)= 0.63877E-03
  rms(prec ) = 0.91587E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7525
  2.5706  2.0215  1.0009  1.4168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.28555220
  -Hartree energ DENC   =      -118.50608287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.08087593
  PAW double counting   =       113.09365377     -127.85991784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.17352487
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79230022 eV

  energy without entropy =       -2.79230022  energy(sigma->0) =       -2.79230022


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




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1272
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2240: real time      0.2241
    MIXING:  cpu time      0.2028: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time      0.6800: real time      0.6802

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1056233E-04  (-0.4473571E-06)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8194946 magnetization 

 Broyden mixing:
  rms(total) = 0.31052E-03    rms(broyden)= 0.30985E-03
  rms(prec ) = 0.53659E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8149
  2.7815  2.7815  1.5290  1.0685  0.9142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.28555220
  -Hartree energ DENC   =      -118.49820883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.08051731
  PAW double counting   =       113.05954663     -127.82727150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.17959005
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79231079 eV

  energy without entropy =       -2.79231079  energy(sigma->0) =       -2.79231079


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




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1267
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2270: real time      0.2275
    MIXING:  cpu time      0.2199: real time      0.2200
    --------------------------------------------
      LOOP:  cpu time      0.6996: real time      0.7003

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1915166E-04  (-0.2963058E-06)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8194868 magnetization 

 Broyden mixing:
  rms(total) = 0.20239E-03    rms(broyden)= 0.20233E-03
  rms(prec ) = 0.32724E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8786
  2.7349  2.5282  2.5282  0.9253  1.0075  1.5473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.28555220
  -Hartree energ DENC   =      -118.49722845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.08089854
  PAW double counting   =       113.09346610     -127.86109783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.18106396
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79232994 eV

  energy without entropy =       -2.79232994  energy(sigma->0) =       -2.79232994


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




--------------------------------------- Iteration     37(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1306: real time      0.1307
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2197: real time      0.2197
    MIXING:  cpu time      0.2056: real time      0.2057
    --------------------------------------------
      LOOP:  cpu time      0.6821: real time      0.6823

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2507204E-04  (-0.5058117E-06)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8195325 magnetization 

 Broyden mixing:
  rms(total) = 0.87427E-04    rms(broyden)= 0.87312E-04
  rms(prec ) = 0.14984E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2521
  5.7578  2.6508  2.6508  1.6768  1.0629  0.9827  0.9827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.28555220
  -Hartree energ DENC   =      -118.49126668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.08041665
  PAW double counting   =       113.07326278     -127.84061366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.18684976
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79235501 eV

  energy without entropy =       -2.79235501  energy(sigma->0) =       -2.79235501


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




--------------------------------------- Iteration     37(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1276
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2248: real time      0.2251
    MIXING:  cpu time      0.2073: real time      0.2073
    --------------------------------------------
      LOOP:  cpu time      0.6857: real time      0.6861

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.7846543E-05  (-0.9929055E-07)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8195265 magnetization 

 Broyden mixing:
  rms(total) = 0.37875E-04    rms(broyden)= 0.37866E-04
  rms(prec ) = 0.77608E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2820
  6.7947  2.6368  2.6368  1.6665  1.6665  1.0043  0.9680  0.8820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.28555220
  -Hartree energ DENC   =      -118.49117115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.08051003
  PAW double counting   =       113.07912379     -127.84651546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.18700572
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79236286 eV

  energy without entropy =       -2.79236286  energy(sigma->0) =       -2.79236286


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




--------------------------------------- Iteration     37(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2207: real time      0.2207
    MIXING:  cpu time      0.2096: real time      0.2097
    --------------------------------------------
      LOOP:  cpu time      0.6840: real time      0.6842

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.6155331E-05  (-0.4757666E-07)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8195188 magnetization 

 Broyden mixing:
  rms(total) = 0.35734E-04    rms(broyden)= 0.35692E-04
  rms(prec ) = 0.55718E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4310
  7.6847  3.3470  2.7017  2.7017  1.6519  1.0143  1.0143  0.9641  0.7992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.28555220
  -Hartree energ DENC   =      -118.49050286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.08043902
  PAW double counting   =       113.07584238     -127.84355630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.18728691
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79236901 eV

  energy without entropy =       -2.79236901  energy(sigma->0) =       -2.79236901


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




--------------------------------------- Iteration     37(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1267
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2267: real time      0.2267
    MIXING:  cpu time      0.2125: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time      0.6918: real time      0.6920

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2978628E-05  (-0.2387421E-07)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8195145 magnetization 

 Broyden mixing:
  rms(total) = 0.29157E-04    rms(broyden)= 0.29143E-04
  rms(prec ) = 0.35656E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5061
  8.5731  4.0560  2.6885  2.5317  1.8897  1.6066  1.0246  0.9502  0.8701  0.8701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.28555220
  -Hartree energ DENC   =      -118.49091582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.08047572
  PAW double counting   =       113.07641080     -127.84425221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.18678613
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79237199 eV

  energy without entropy =       -2.79237199  energy(sigma->0) =       -2.79237199


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




--------------------------------------- Iteration     37(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2533: real time      0.2534

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.8834758E-06  (-0.2703191E-08)
 number of electron       4.0000008 magnetization 
 augmentation part        0.8195145 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         9.28555220
  -Hartree energ DENC   =      -118.49133367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.08050672
  PAW double counting   =       113.07758274     -127.84522035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.18660397
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.79237287 eV

  energy without entropy =       -2.79237287  energy(sigma->0) =       -2.79237287


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.2664       2 -37.6864
 
 
 
 E-fermi :  -4.1386     XC(G=0):  -0.4641     alpha+bet : -0.1025

 val. band max:       -4.4328599794   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.2205157542   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.2123442253
 Fermi energy:        -4.1385881589

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.1604      2.00000
      2      -4.4329      2.00000
      3      -1.2205      0.00000
      4      -0.1762      0.00000
      5      -0.1762      0.00000
      6       0.0735      0.00000
      7       0.7607      0.00000
      8       0.7724      0.00000
      9       0.8983      0.00000
     10       1.2203      0.00000
     11       1.2203      0.00000
     12       1.3614      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
-43.225   2.272   0.000  -0.034  -0.000
  2.272  -8.583  -0.000   0.062   0.000
  0.000  -0.000   0.030   0.000  -0.000
 -0.034   0.062   0.000  -0.032  -0.000
 -0.000   0.000  -0.000  -0.000   0.030
 total augmentation occupancy for first ion, spin component:            1
  2.002   0.034   0.000  -0.006  -0.000
  0.034   1.706  -0.000   0.493   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.006   0.493  -0.000   0.142   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2600: real time      0.2601
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0320: real time      0.0321
    STRESS:  cpu time      0.2824: real time      0.2825
    FORHAR:  cpu time      0.0349: real time      0.0349
    MIXING:  cpu time      0.2160: real time      0.2160
    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     0.02340     0.02340     0.02340
  Ewald      -9.11585    -9.11585    27.51725    -0.00000    -0.00000     0.00000
  Hartree    33.62072    33.62072    51.25018    -0.00000    -0.00000     0.00000
  E(xc)     -16.76432   -16.76432   -16.62205    -0.00000    -0.00000     0.00000
  Local     -55.12886   -55.12886  -107.30852    -0.00000     0.00000    -0.00000
  n-local   -29.17023   -29.17023   -34.66318     0.00000     0.00000    -0.00000
  augment    14.90748    14.90748    14.85688     0.00000     0.00000     0.00000
  Kinetic    61.60744    61.60744    71.88733     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02023    -0.02023     6.94130     0.00000    -0.00000     0.00000
  in kB      -0.01876    -0.01876     6.43588     0.00000    -0.00000     0.00000
  external pressure =        2.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.17 kB
  total pressure  =      2.31 kB
  Total+kin.    -0.019      -0.019       6.953       0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.513E-07 -.483E-06 0.399E+02   -.394E-07 0.371E-06 -.306E+02   -.195E-07 0.184E-06 -.152E+02   0.702E-12 -.659E-11 0.828E-04
   -.301E-07 0.283E-06 -.234E+02   0.394E-07 -.371E-06 0.306E+02   -.170E-08 0.160E-07 -.132E+01   0.585E-12 -.562E-11 0.181E-04
 -----------------------------------------------------------------------------------------------
   0.212E-07 -.200E-06 0.165E+02   -.176E-17 0.150E-17 0.000E+00   -.212E-07 0.200E-06 -.165E+02   0.129E-11 -.122E-10 0.101E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.80160        -0.000000      0.000000     -5.946754
      6.00000      6.00000      5.98681         0.000000     -0.000000      5.945015
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.001739


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.79237287 eV

  energy  without entropy=       -2.79237287  energy(sigma->0) =       -2.79237287
 d Force = 0.2549087E+00[ 0.233E+00, 0.277E+00]  d Energy = 0.2544653E+00 0.443E-03
 d Force = 0.1243244E+01[ 0.120E+01, 0.129E+01]  d Ewald  = 0.1242538E+01 0.706E-03
 


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


    POTLOK:  cpu time      0.2186: real time      0.2187


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -2.792373  see above
  kinetic energy EKIN   =         0.407836
  kin. lattice  EKIN_LAT=         0.000000  (temperature 3155.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.384537 eV

  maximum distance moved by ions :      0.41E-02

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1357: real time      0.1358
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0122: real time      0.0123
     LOOP+:  cpu time      9.0425: real time      9.0476


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1265: real time      0.1266
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2199: real time      0.2200
    MIXING:  cpu time      0.1950: real time      0.1951
    --------------------------------------------
      LOOP:  cpu time      0.6616: real time      0.6619

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2914542E+00  (-0.1153862E+00)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8456252 magnetization 

 Broyden mixing:
  rms(total) = 0.37728E-01    rms(broyden)= 0.37532E-01
  rms(prec ) = 0.42012E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -117.52442642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.05180995
  PAW double counting   =       113.08058131     -127.84805924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.79023967
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08382622 eV

  energy without entropy =       -3.08382622  energy(sigma->0) =       -3.08382622


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1278
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2238: real time      0.2238
    MIXING:  cpu time      0.1962: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time      0.6735: real time      0.6737

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4224366E-03  (-0.1421070E-02)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8429764 magnetization 

 Broyden mixing:
  rms(total) = 0.21850E-01    rms(broyden)= 0.21837E-01
  rms(prec ) = 0.24670E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2467
  2.2467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -117.22763030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.02354291
  PAW double counting   =       110.59644776     -125.41734230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.00577457
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08424865 eV

  energy without entropy =       -3.08424865  energy(sigma->0) =       -3.08424865


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2216: real time      0.2218
    MIXING:  cpu time      0.1977: real time      0.1977
    --------------------------------------------
      LOOP:  cpu time      0.6733: real time      0.6736

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3203968E-03  (-0.2897577E-03)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8420880 magnetization 

 Broyden mixing:
  rms(total) = 0.44998E-02    rms(broyden)= 0.44956E-02
  rms(prec ) = 0.54692E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6389
  1.0497  2.2280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -116.85217439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.98900416
  PAW double counting   =       107.68540381     -122.56984599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.28346451
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08456905 eV

  energy without entropy =       -3.08456905  energy(sigma->0) =       -3.08456905


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1266
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2193: real time      0.2194
    MIXING:  cpu time      0.1986: real time      0.1986
    --------------------------------------------
      LOOP:  cpu time      0.6643: real time      0.6645

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5923357E-05  (-0.2347718E-04)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8409301 magnetization 

 Broyden mixing:
  rms(total) = 0.22035E-02    rms(broyden)= 0.21991E-02
  rms(prec ) = 0.26996E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6993
  2.1373  2.1373  0.8232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -116.86725757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.99177907
  PAW double counting   =       107.61061147     -122.50079101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.26541294
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08456313 eV

  energy without entropy =       -3.08456313  energy(sigma->0) =       -3.08456313


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1278
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2240: real time      0.2240
    MIXING:  cpu time      0.1999: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      0.6778: real time      0.6780

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1888351E-04  (-0.5263688E-05)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8404634 magnetization 

 Broyden mixing:
  rms(total) = 0.99937E-03    rms(broyden)= 0.99529E-03
  rms(prec ) = 0.13201E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7641
  2.3054  2.3054  0.9654  1.4803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -116.86902508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.99336855
  PAW double counting   =       107.51894526     -122.41552555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.25885305
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08458201 eV

  energy without entropy =       -3.08458201  energy(sigma->0) =       -3.08458201


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




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1271
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2222: real time      0.2224
    MIXING:  cpu time      0.2011: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time      0.6765: real time      0.6768

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1885256E-04  (-0.8756739E-06)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8403522 magnetization 

 Broyden mixing:
  rms(total) = 0.39480E-03    rms(broyden)= 0.39340E-03
  rms(prec ) = 0.67797E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7537
  2.6540  2.6540  1.5502  1.0410  0.8692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -116.86128495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.99324444
  PAW double counting   =       107.50205329     -122.40023755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.26488395
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08460086 eV

  energy without entropy =       -3.08460086  energy(sigma->0) =       -3.08460086


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




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1287: real time      0.1288
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0617: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2236: real time      0.2236
    MIXING:  cpu time      0.2033: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time      0.6823: real time      0.6825

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2290088E-04  (-0.3551155E-06)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8403443 magnetization 

 Broyden mixing:
  rms(total) = 0.17958E-03    rms(broyden)= 0.17937E-03
  rms(prec ) = 0.39757E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9243
  3.1886  2.4317  2.4317  0.8959  0.9966  1.6013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -116.85909177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.99352829
  PAW double counting   =       107.52524306     -122.42341489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.26739630
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08462376 eV

  energy without entropy =       -3.08462376  energy(sigma->0) =       -3.08462376


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




--------------------------------------- Iteration     38(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2216: real time      0.2216
    MIXING:  cpu time      0.2052: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time      0.6804: real time      0.6806

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4041114E-04  (-0.1025000E-05)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8403924 magnetization 

 Broyden mixing:
  rms(total) = 0.11824E-03    rms(broyden)= 0.11815E-03
  rms(prec ) = 0.18482E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2181
  5.6365  2.7430  2.5048  1.6470  1.0784  0.9585  0.9585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -116.85130006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.99306959
  PAW double counting   =       107.51521985     -122.41261188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.27554952
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08466417 eV

  energy without entropy =       -3.08466417  energy(sigma->0) =       -3.08466417


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




--------------------------------------- Iteration     38(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2275: real time      0.2276
    MIXING:  cpu time      0.2070: real time      0.2071
    --------------------------------------------
      LOOP:  cpu time      0.6879: real time      0.6881

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1002854E-04  (-0.1195922E-06)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8403870 magnetization 

 Broyden mixing:
  rms(total) = 0.50736E-04    rms(broyden)= 0.50725E-04
  rms(prec ) = 0.99963E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3802
  6.6855  2.9524  2.4164  2.4164  1.6789  1.0022  0.9730  0.9163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -116.85106217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.99310595
  PAW double counting   =       107.52128303     -122.41864895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.27585993
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08467420 eV

  energy without entropy =       -3.08467420  energy(sigma->0) =       -3.08467420


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




--------------------------------------- Iteration     38(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1264: real time      0.1265
    SETDIJ:  cpu time      0.0646: real time      0.0647
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2188: real time      0.2188
    MIXING:  cpu time      0.2099: real time      0.2100
    --------------------------------------------
      LOOP:  cpu time      0.6815: real time      0.6817

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1094787E-04  (-0.1255934E-06)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8403810 magnetization 

 Broyden mixing:
  rms(total) = 0.44938E-04    rms(broyden)= 0.44912E-04
  rms(prec ) = 0.61005E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3927
  7.6572  2.9545  2.9545  2.5175  1.6496  1.0129  1.0129  0.9229  0.8523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -116.85100338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.99309653
  PAW double counting   =       107.51931656     -122.41758472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.27501799
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08468515 eV

  energy without entropy =       -3.08468515  energy(sigma->0) =       -3.08468515


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




--------------------------------------- Iteration     38(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0617: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2236: real time      0.2236
    MIXING:  cpu time      0.2123: real time      0.2123
    --------------------------------------------
      LOOP:  cpu time      0.6912: real time      0.6915

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1601045E-05  (-0.6914584E-08)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8403755 magnetization 

 Broyden mixing:
  rms(total) = 0.31148E-04    rms(broyden)= 0.31122E-04
  rms(prec ) = 0.41028E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3090
  7.9700  2.7829  2.7829  2.4434  1.7010  1.4175  1.1351  0.9312  0.9312  0.9952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -116.85111090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.99311738
  PAW double counting   =       107.51661566     -122.41492789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.27488886
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08468675 eV

  energy without entropy =       -3.08468675  energy(sigma->0) =       -3.08468675


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




--------------------------------------- Iteration     38(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2217: real time      0.2219
    MIXING:  cpu time      0.2140: real time      0.2141
    --------------------------------------------
      LOOP:  cpu time      0.6890: real time      0.6894

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1380175E-05  (-0.3879348E-08)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8403748 magnetization 

 Broyden mixing:
  rms(total) = 0.16280E-04    rms(broyden)= 0.16276E-04
  rms(prec ) = 0.22418E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5738
  9.1033  4.9589  2.6932  2.6932  2.4766  1.6545  1.0043  0.8921  0.9617  0.9368
  0.9368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -116.85136752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.99311480
  PAW double counting   =       107.51823037     -122.41597782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.27519582
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08468813 eV

  energy without entropy =       -3.08468813  energy(sigma->0) =       -3.08468813


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




--------------------------------------- Iteration     38(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1265: real time      0.1267
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2526: real time      0.2527

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.6840104E-06  (-0.3211937E-08)
 number of electron       4.0000006 magnetization 
 augmentation part        0.8403748 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         7.65936441
  -Hartree energ DENC   =      -116.85171632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.99314450
  PAW double counting   =       107.51984026     -122.41751272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.27495240
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.08468882 eV

  energy without entropy =       -3.08468882  energy(sigma->0) =       -3.08468882


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.3097       2 -37.4294
 
 
 
 E-fermi :  -4.1475     XC(G=0):  -0.4709     alpha+bet : -0.1025

 val. band max:       -4.4366882833   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.2441616360   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.1925266473
 Fermi energy:        -4.1475350098

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.2008      2.00000
      2      -4.4367      2.00000
      3      -1.2442      0.00000
      4      -0.1881      0.00000
      5      -0.1881      0.00000
      6       0.0655      0.00000
      7       0.7525      0.00000
      8       0.7683      0.00000
      9       0.9016      0.00000
     10       1.2160      0.00000
     11       1.2160      0.00000
     12       1.3562      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
-43.234   2.249   0.000  -0.021  -0.000
  2.249  -8.555  -0.000   0.072   0.000
  0.000  -0.000   0.051   0.000   0.000
 -0.021   0.072   0.000  -0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:            1
  2.002   0.028   0.000  -0.020  -0.000
  0.028   1.570  -0.000   0.420   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.020   0.420  -0.000   0.113   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2625: real time      0.2625
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0320: real time      0.0320
    STRESS:  cpu time      0.2822: real time      0.2822
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2200: real time      0.2200
    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     0.02340     0.02340     0.02340
  Ewald      -9.11924    -9.11924    25.89784    -0.00000    -0.00000     0.00000
  Hartree    33.04689    33.04689    50.75798    -0.00000    -0.00000     0.00000
  E(xc)     -16.66371   -16.66371   -16.52645     0.00000    -0.00000     0.00000
  Local     -54.51217   -54.51217  -105.86662     0.00000     0.00000    -0.00000
  n-local   -27.72416   -27.72416   -32.47707     0.00000     0.00000    -0.00000
  augment    15.31590    15.31590    15.32602     0.00000    -0.00000     0.00000
  Kinetic    59.61419    59.61419    68.47653    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01891    -0.01891     5.61163     0.00000    -0.00000     0.00000
  in kB      -0.01753    -0.01753     5.20302     0.00000    -0.00000     0.00000
  external pressure =        1.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.35 kB
  total pressure  =      2.07 kB
  Total+kin.    -0.018      -0.018       6.243       0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.505E-07 -.476E-06 0.371E+02   -.381E-07 0.359E-06 -.279E+02   -.194E-07 0.176E-06 -.138E+02   0.652E-12 -.579E-11 -.479E-04
   -.300E-07 0.283E-06 -.220E+02   0.381E-07 -.359E-06 0.279E+02   -.177E-08 0.167E-07 -.130E+01   0.291E-12 -.315E-11 -.352E-05
 -----------------------------------------------------------------------------------------------
   0.205E-07 -.193E-06 0.151E+02   -.174E-17 0.149E-17 0.000E+00   -.211E-07 0.193E-06 -.151E+02   0.942E-12 -.894E-11 -.515E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.79465        -0.000000      0.000000     -4.608627
      6.00000      6.00000      6.03548         0.000000     -0.000000      4.608196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000430


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.08468882 eV

  energy  without entropy=       -3.08468882  energy(sigma->0) =       -3.08468882
 d Force = 0.2934301E+00[ 0.256E+00, 0.331E+00]  d Energy = 0.2923159E+00 0.111E-02
 d Force = 0.1627905E+01[ 0.155E+01, 0.170E+01]  d Ewald  = 0.1626188E+01 0.172E-02
 


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


    POTLOK:  cpu time      0.2203: real time      0.2203


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.084689  see above
  kinetic energy EKIN   =         0.696405
  kin. lattice  EKIN_LAT=         0.000000  (temperature 5387.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.388284 eV

  maximum distance moved by ions :      0.50E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1358: real time      0.1358
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0123: real time      0.0124
     LOOP+:  cpu time      9.7190: real time      9.7235


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0643: real time      0.0644
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2213: real time      0.2213
    MIXING:  cpu time      0.1952: real time      0.1953
    --------------------------------------------
      LOOP:  cpu time      0.6636: real time      0.6639

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2668725E+00  (-0.1725049E+00)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8692963 magnetization 

 Broyden mixing:
  rms(total) = 0.43101E-01    rms(broyden)= 0.42917E-01
  rms(prec ) = 0.48445E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -115.71327120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.95963974
  PAW double counting   =       107.52053846     -122.41846578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.83930664
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35156059 eV

  energy without entropy =       -3.35156059  energy(sigma->0) =       -3.35156059


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1290: real time      0.1291
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2201: real time      0.2204
    MIXING:  cpu time      0.1964: real time      0.1965
    --------------------------------------------
      LOOP:  cpu time      0.6717: real time      0.6721

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3939494E-03  (-0.1939956E-02)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8662540 magnetization 

 Broyden mixing:
  rms(total) = 0.24535E-01    rms(broyden)= 0.24524E-01
  rms(prec ) = 0.28175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2104
  2.2104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -115.37097928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.92725286
  PAW double counting   =       104.95725762     -119.91354698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.09124359
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35195454 eV

  energy without entropy =       -3.35195454  energy(sigma->0) =       -3.35195454


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1271: real time      0.1272
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2192: real time      0.2192
    MIXING:  cpu time      0.1981: real time      0.1982
    --------------------------------------------
      LOOP:  cpu time      0.6705: real time      0.6707

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3216661E-04  (-0.3812685E-03)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8650828 magnetization 

 Broyden mixing:
  rms(total) = 0.48733E-02    rms(broyden)= 0.48666E-02
  rms(prec ) = 0.60939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6010
  0.9960  2.2059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -114.93377182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.88756790
  PAW double counting   =       102.05071746     -117.07291662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.42288846
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35198671 eV

  energy without entropy =       -3.35198671  energy(sigma->0) =       -3.35198671


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1274
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0554: real time      0.0554
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2215: real time      0.2215
    MIXING:  cpu time      0.1990: real time      0.1990
    --------------------------------------------
      LOOP:  cpu time      0.6676: real time      0.6679

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2921761E-05  (-0.3199488E-04)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8636683 magnetization 

 Broyden mixing:
  rms(total) = 0.23709E-02    rms(broyden)= 0.23639E-02
  rms(prec ) = 0.30729E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6552
  2.0725  2.0725  0.8206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -114.94583467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.89039844
  PAW double counting   =       101.98948693     -117.01771657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.40762275
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35198379 eV

  energy without entropy =       -3.35198379  energy(sigma->0) =       -3.35198379


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1288: real time      0.1289
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2271: real time      0.2274
    MIXING:  cpu time      0.2003: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      0.6824: real time      0.6828

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2578363E-04  (-0.7377900E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8631252 magnetization 

 Broyden mixing:
  rms(total) = 0.11307E-02    rms(broyden)= 0.11253E-02
  rms(prec ) = 0.15908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7235
  2.2753  2.2753  0.9629  1.3807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -114.94494620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.89205486
  PAW double counting   =       101.93522398     -116.96949280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.40415423
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35200957 eV

  energy without entropy =       -3.35200957  energy(sigma->0) =       -3.35200957


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




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2194: real time      0.2194
    MIXING:  cpu time      0.2021: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time      0.6752: real time      0.6754

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3349453E-04  (-0.1288176E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8629704 magnetization 

 Broyden mixing:
  rms(total) = 0.52282E-03    rms(broyden)= 0.52090E-03
  rms(prec ) = 0.93071E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7465
  2.6448  2.6448  1.5670  1.0242  0.8516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -114.93753339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.89209791
  PAW double counting   =       101.94735010     -116.98284334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.41041918
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35204306 eV

  energy without entropy =       -3.35204306  energy(sigma->0) =       -3.35204306


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




--------------------------------------- Iteration     39(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1268
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2196: real time      0.2197
    MIXING:  cpu time      0.2048: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time      0.6769: real time      0.6772

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4069855E-04  (-0.8446760E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8629608 magnetization 

 Broyden mixing:
  rms(total) = 0.26534E-03    rms(broyden)= 0.26505E-03
  rms(prec ) = 0.52866E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9144
  3.1755  2.4372  2.4372  0.9905  0.8700  1.5758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -114.93115954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.89223752
  PAW double counting   =       101.97720382     -117.01264281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.41702758
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35208376 eV

  energy without entropy =       -3.35208376  energy(sigma->0) =       -3.35208376


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




--------------------------------------- Iteration     39(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1292: real time      0.1292
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2247: real time      0.2249
    MIXING:  cpu time      0.2053: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time      0.6854: real time      0.6858

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.6125611E-04  (-0.1616080E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8630174 magnetization 

 Broyden mixing:
  rms(total) = 0.17294E-03    rms(broyden)= 0.17289E-03
  rms(prec ) = 0.26790E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1756
  5.4644  2.7502  2.4130  1.6734  1.0617  0.9165  0.9504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -114.92020048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.89150998
  PAW double counting   =       101.96106177     -116.99527208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.42854903
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35214502 eV

  energy without entropy =       -3.35214502  energy(sigma->0) =       -3.35214502


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




--------------------------------------- Iteration     39(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0642: real time      0.0643
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2216: real time      0.2216
    MIXING:  cpu time      0.2077: real time      0.2078
    --------------------------------------------
      LOOP:  cpu time      0.6825: real time      0.6827

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1483562E-04  (-0.2031559E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8629984 magnetization 

 Broyden mixing:
  rms(total) = 0.61449E-04    rms(broyden)= 0.61437E-04
  rms(prec ) = 0.13166E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4290
  7.1525  2.7666  2.4662  2.4662  1.7178  1.0071  0.9694  0.8860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -114.92090051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.89166754
  PAW double counting   =       101.97332843     -117.00744896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.42811118
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35215985 eV

  energy without entropy =       -3.35215985  energy(sigma->0) =       -3.35215985


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




--------------------------------------- Iteration     39(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1273: real time      0.1274
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2278: real time      0.2279
    MIXING:  cpu time      0.2093: real time      0.2093
    --------------------------------------------
      LOOP:  cpu time      0.6903: real time      0.6905

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1562103E-04  (-0.1804818E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8629907 magnetization 

 Broyden mixing:
  rms(total) = 0.48479E-04    rms(broyden)= 0.48420E-04
  rms(prec ) = 0.75426E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3783
  7.5945  2.9239  2.9239  2.4519  1.6696  0.8864  0.9160  1.0191  1.0191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -114.92123717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.89169148
  PAW double counting   =       101.97135231     -117.00664918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.42663774
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35217548 eV

  energy without entropy =       -3.35217548  energy(sigma->0) =       -3.35217548


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




--------------------------------------- Iteration     39(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1264: real time      0.1265
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0615: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2191: real time      0.2193
    MIXING:  cpu time      0.2124: real time      0.2124
    --------------------------------------------
      LOOP:  cpu time      0.6838: real time      0.6842

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3333698E-05  (-0.1864066E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8629834 magnetization 

 Broyden mixing:
  rms(total) = 0.38529E-04    rms(broyden)= 0.38483E-04
  rms(prec ) = 0.52029E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4691
  8.1067  2.7967  2.7967  2.9767  2.5687  1.6752  1.0206  0.9749  0.8873  0.8873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -114.92149651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.89171757
  PAW double counting   =       101.96769155     -117.00304376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.42635249
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35217881 eV

  energy without entropy =       -3.35217881  energy(sigma->0) =       -3.35217881


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




--------------------------------------- Iteration     39(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1278
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2247: real time      0.2248
    MIXING:  cpu time      0.2147: real time      0.2148
    --------------------------------------------
      LOOP:  cpu time      0.6931: real time      0.6934

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2432189E-05  (-0.1106810E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8629834 magnetization 

 Broyden mixing:
  rms(total) = 0.31365E-04    rms(broyden)= 0.31363E-04
  rms(prec ) = 0.36343E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5577
  9.0453  4.9555  2.6471  2.6471  2.3919  1.6842  0.8790  1.0034  0.9520  0.9645
  0.9645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -114.92157409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.89168581
  PAW double counting   =       101.96912079     -117.00360351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.42711507
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35218124 eV

  energy without entropy =       -3.35218124  energy(sigma->0) =       -3.35218124


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




--------------------------------------- Iteration     39(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1274
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0616: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2533: real time      0.2534

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3761000E-06  (-0.1591205E-08)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8629834 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         5.85216138
  -Hartree energ DENC   =      -114.92198324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.89172891
  PAW double counting   =       101.97154102     -117.00615023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.42662290
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35218162 eV

  energy without entropy =       -3.35218162  energy(sigma->0) =       -3.35218162


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.3930       2 -37.1956
 
 
 
 E-fermi :  -4.1616     XC(G=0):  -0.4784     alpha+bet : -0.1025

 val. band max:       -4.4310971713   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.2787966560   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.1523005153
 Fermi energy:        -4.1616412249

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.2822      2.00000
      2      -4.4311      2.00000
      3      -1.2788      0.00000
      4      -0.2062      0.00000
      5      -0.2062      0.00000
      6       0.0562      0.00000
      7       0.7421      0.00000
      8       0.7621      0.00000
      9       0.9015      0.00000
     10       1.2104      0.00000
     11       1.2104      0.00000
     12       1.3501      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
-43.264   2.218   0.000  -0.008  -0.000
  2.218  -8.519  -0.000   0.081   0.000
  0.000  -0.000   0.071   0.000   0.000
 -0.008   0.081   0.000   0.033  -0.000
 -0.000   0.000   0.000  -0.000   0.071
 total augmentation occupancy for first ion, spin component:            1
  2.002   0.022   0.000  -0.033  -0.000
  0.022   1.422  -0.000   0.351   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.033   0.351  -0.000   0.087   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2539: real time      0.2540
    FORLOC:  cpu time      0.0263: real time      0.0263
    FORNL :  cpu time      0.0321: real time      0.0321
    STRESS:  cpu time      0.2829: real time      0.2830
    FORHAR:  cpu time      0.0349: real time      0.0349
    MIXING:  cpu time      0.2190: real time      0.2191
    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     0.02340     0.02340     0.02340
  Ewald      -9.12359    -9.12359    24.09933    -0.00000    -0.00000     0.00000
  Hartree    32.38204    32.38204    50.15801    -0.00000    -0.00000     0.00000
  E(xc)     -16.54737   -16.54737   -16.41462    -0.00000    -0.00000     0.00000
  Local     -53.79528   -53.79528  -104.15282    -0.00000     0.00000    -0.00000
  n-local   -26.15077   -26.15077   -30.13836     0.00000     0.00000    -0.00000
  augment    15.76296    15.76296    15.82194     0.00000    -0.00000    -0.00000
  Kinetic    57.43137    57.43137    64.77909    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01723    -0.01723     4.17598     0.00000    -0.00000     0.00000
  in kB      -0.01598    -0.01598     3.87191     0.00000    -0.00000     0.00000
  external pressure =        1.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.52 kB
  total pressure  =      1.80 kB
  Total+kin.    -0.016      -0.016       5.442       0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.488E-07 -.460E-06 0.341E+02   -.359E-07 0.338E-06 -.251E+02   -.175E-07 0.166E-06 -.123E+02   0.614E-12 -.357E-11 -.445E-04
   -.294E-07 0.277E-06 -.205E+02   0.359E-07 -.338E-06 0.251E+02   -.180E-08 0.170E-07 -.126E+01   0.354E-12 -.247E-11 -.164E-05
 -----------------------------------------------------------------------------------------------
   0.194E-07 -.183E-06 0.136E+02   -.174E-17 0.148E-17 0.000E+00   -.193E-07 0.183E-06 -.136E+02   0.968E-12 -.604E-11 -.462E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.78613        -0.000000      0.000000     -3.272491
      6.00000      6.00000      6.09526         0.000000     -0.000000      3.272791
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000300


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.35218162 eV

  energy  without entropy=       -3.35218162  energy(sigma->0) =       -3.35218162
 d Force = 0.2691742E+00[ 0.224E+00, 0.315E+00]  d Energy = 0.2674928E+00 0.168E-02
 d Force = 0.1809812E+01[ 0.171E+01, 0.191E+01]  d Ewald  = 0.1807203E+01 0.261E-02
 


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


    POTLOK:  cpu time      0.2183: real time      0.2184


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.352182  see above
  kinetic energy EKIN   =         0.961953
  kin. lattice  EKIN_LAT=         0.000000  (temperature 7441.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.390229 eV

  maximum distance moved by ions :      0.56E-02

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1357: real time      0.1357
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0122: real time      0.0123
     LOOP+:  cpu time      9.7126: real time      9.7175


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1289: real time      0.1290
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0555: real time      0.0555
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2252: real time      0.2253
    MIXING:  cpu time      0.1955: real time      0.1955
    --------------------------------------------
      LOOP:  cpu time      0.6696: real time      0.6698

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2054048E+00  (-0.2180562E+00)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8915808 magnetization 

 Broyden mixing:
  rms(total) = 0.44581E-01    rms(broyden)= 0.44427E-01
  rms(prec ) = 0.50746E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -113.69793355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.85585421
  PAW double counting   =       101.97308560     -117.00784688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.99087961
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55758599 eV

  energy without entropy =       -3.55758599  energy(sigma->0) =       -3.55758599


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1277: real time      0.1277
    SETDIJ:  cpu time      0.0645: real time      0.0645
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2208: real time      0.2208
    MIXING:  cpu time      0.1963: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time      0.6711: real time      0.6713

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1253576E-03  (-0.2102148E-02)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8885868 magnetization 

 Broyden mixing:
  rms(total) = 0.25269E-01    rms(broyden)= 0.25261E-01
  rms(prec ) = 0.29576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2003
  2.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -113.33951575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.82244420
  PAW double counting   =        99.59249862     -114.68535213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.25792052
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55771135 eV

  energy without entropy =       -3.55771135  energy(sigma->0) =       -3.55771135


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1267
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2258: real time      0.2258
    MIXING:  cpu time      0.1977: real time      0.1977
    --------------------------------------------
      LOOP:  cpu time      0.6761: real time      0.6762

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.4634554E-03  (-0.4144553E-03)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8872882 magnetization 

 Broyden mixing:
  rms(total) = 0.47117E-02    rms(broyden)= 0.47042E-02
  rms(prec ) = 0.61429E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5904
  0.9891  2.1917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -112.87367541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.78101106
  PAW double counting   =        96.91661736     -112.07227427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61906087
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55724789 eV

  energy without entropy =       -3.55724789  energy(sigma->0) =       -3.55724789


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1291: real time      0.1292
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0553: real time      0.0553
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2240: real time      0.2240
    MIXING:  cpu time      0.1987: real time      0.1987
    --------------------------------------------
      LOOP:  cpu time      0.6713: real time      0.6715

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4295585E-05  (-0.3843889E-04)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8857338 magnetization 

 Broyden mixing:
  rms(total) = 0.22355E-02    rms(broyden)= 0.22257E-02
  rms(prec ) = 0.31285E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5922
  1.9822  1.9822  0.8122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -112.88424460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.78393660
  PAW double counting   =        96.90238703     -112.06287926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.60658620
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55725219 eV

  energy without entropy =       -3.55725219  energy(sigma->0) =       -3.55725219


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1275: real time      0.1276
    SETDIJ:  cpu time      0.0644: real time      0.0645
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2208: real time      0.2208
    MIXING:  cpu time      0.2000: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time      0.6744: real time      0.6746

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2957189E-04  (-0.8143423E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8851745 magnetization 

 Broyden mixing:
  rms(total) = 0.12121E-02    rms(broyden)= 0.12062E-02
  rms(prec ) = 0.18122E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7118
  2.3049  2.3049  0.9592  1.2781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -112.87900291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.78520514
  PAW double counting   =        96.89511079     -112.05990981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.60881919
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55728176 eV

  energy without entropy =       -3.55728176  energy(sigma->0) =       -3.55728176


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




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1267: real time      0.1267
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2256: real time      0.2256
    MIXING:  cpu time      0.2017: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time      0.6800: real time      0.6801

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.5175345E-04  (-0.1681882E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8849802 magnetization 

 Broyden mixing:
  rms(total) = 0.61011E-03    rms(broyden)= 0.60782E-03
  rms(prec ) = 0.11389E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7194
  2.5928  2.5928  1.5802  1.0109  0.8201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -112.87335290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.78560706
  PAW double counting   =        96.94819181     -112.11344339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61447033
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55733352 eV

  energy without entropy =       -3.55733352  energy(sigma->0) =       -3.55733352


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




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1276: real time      0.1276
    SETDIJ:  cpu time      0.0644: real time      0.0644
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2252: real time      0.2252
    MIXING:  cpu time      0.2040: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time      0.6830: real time      0.6833

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.5522206E-04  (-0.1400775E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8849818 magnetization 

 Broyden mixing:
  rms(total) = 0.29342E-03    rms(broyden)= 0.29307E-03
  rms(prec ) = 0.63040E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9563
  3.3648  2.4706  2.4706  1.5967  0.9896  0.8453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -112.86107730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.78527026
  PAW double counting   =        96.97555802     -112.14053528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.62673867
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55738874 eV

  energy without entropy =       -3.55738874  energy(sigma->0) =       -3.55738874


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




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1272: real time      0.1273
    SETDIJ:  cpu time      0.0641: real time      0.0641
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2218: real time      0.2218
    MIXING:  cpu time      0.2057: real time      0.2058
    --------------------------------------------
      LOOP:  cpu time      0.6806: real time      0.6808

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.8327051E-04  (-0.2409681E-05)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8850387 magnetization 

 Broyden mixing:
  rms(total) = 0.21486E-03    rms(broyden)= 0.21483E-03
  rms(prec ) = 0.32938E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2123
  5.8029  2.7049  2.3625  1.6885  1.0900  0.9661  0.8713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -112.84806162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.78447711
  PAW double counting   =        96.96258456     -112.12612075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.64048554
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55747201 eV

  energy without entropy =       -3.55747201  energy(sigma->0) =       -3.55747201


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




--------------------------------------- Iteration     40(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1266: real time      0.1266
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2275: real time      0.2280
    MIXING:  cpu time      0.2076: real time      0.2077
    --------------------------------------------
      LOOP:  cpu time      0.6877: real time      0.6884

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1902785E-04  (-0.2555906E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8850107 magnetization 

 Broyden mixing:
  rms(total) = 0.72465E-04    rms(broyden)= 0.72433E-04
  rms(prec ) = 0.15886E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4506
  7.2545  2.6282  2.6282  2.5087  1.7467  1.0145  0.9673  0.8570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -112.84959904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.78470214
  PAW double counting   =        96.97423331     -112.13778755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.63917413
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55749104 eV

  energy without entropy =       -3.55749104  energy(sigma->0) =       -3.55749104


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




--------------------------------------- Iteration     40(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1287: real time      0.1287
    SETDIJ:  cpu time      0.0644: real time      0.0645
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2205: real time      0.2207
    MIXING:  cpu time      0.2098: real time      0.2099
    --------------------------------------------
      LOOP:  cpu time      0.6851: real time      0.6855

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2069966E-04  (-0.2669543E-06)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8850027 magnetization 

 Broyden mixing:
  rms(total) = 0.58030E-04    rms(broyden)= 0.57962E-04
  rms(prec ) = 0.86606E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4164
  7.6196  3.2646  2.7527  2.3933  1.6606  0.8565  0.9602  1.0258  1.2143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -112.85060854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.78476868
  PAW double counting   =        96.97131537     -112.13625441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.63686707
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55751174 eV

  energy without entropy =       -3.55751174  energy(sigma->0) =       -3.55751174


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




--------------------------------------- Iteration     40(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1274: real time      0.1276
    SETDIJ:  cpu time      0.0643: real time      0.0643
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2245: real time      0.2245
    MIXING:  cpu time      0.2121: real time      0.2122
    --------------------------------------------
      LOOP:  cpu time      0.6901: real time      0.6903

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3667676E-05  (-0.2222591E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8849935 magnetization 

 Broyden mixing:
  rms(total) = 0.52610E-04    rms(broyden)= 0.52566E-04
  rms(prec ) = 0.67942E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5945
  8.5204  4.0508  2.7315  2.7315  2.4231  1.7070  0.8629  0.9288  1.0194  0.9698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -112.85077410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.78478210
  PAW double counting   =        96.96732376     -112.13212400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.63685741
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55751540 eV

  energy without entropy =       -3.55751540  energy(sigma->0) =       -3.55751540


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




--------------------------------------- Iteration     40(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1265: real time      0.1265
    SETDIJ:  cpu time      0.0642: real time      0.0642
     EDDAV:  cpu time      0.0615: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2226: real time      0.2226
    MIXING:  cpu time      0.2144: real time      0.2144
    --------------------------------------------
      LOOP:  cpu time      0.6892: real time      0.6894

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2758316E-05  (-0.1532469E-07)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8849933 magnetization 

 Broyden mixing:
  rms(total) = 0.34469E-04    rms(broyden)= 0.34466E-04
  rms(prec ) = 0.40146E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5601
  9.0412  4.9814  2.6650  2.6650  2.2792  1.7192  0.8555  0.9377  1.0024  1.0071
  1.0071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -112.85065609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.78473059
  PAW double counting   =        96.96953100     -112.13343965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.63781825
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55751816 eV

  energy without entropy =       -3.55751816  energy(sigma->0) =       -3.55751816


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




--------------------------------------- Iteration     40(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1293: real time      0.1294
    SETDIJ:  cpu time      0.0645: real time      0.0646
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2556: real time      0.2557

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.4658653E-06  (-0.1633895E-08)
 number of electron       4.0000005 magnetization 
 augmentation part        0.8849933 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02340152
  Ewald energy   TEWEN  =         4.02299079
  -Hartree energ DENC   =      -112.85117946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.78478721
  PAW double counting   =        96.97275325     -112.13680379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.63721008
  atomic energy  EATOM  =       215.26374192
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.55751863 eV

  energy without entropy =       -3.55751863  energy(sigma->0) =       -3.55751863


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




 average (electrostatic) potential at core
  the test charge radii are     0.7079  0.5201
  (the norm of the test charge is              1.0000)
       1 -69.5158       2 -37.0143
 
 
 
 E-fermi :  -4.1818     XC(G=0):  -0.4878     alpha+bet : -0.1025

 val. band max:       -4.4139939807   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -1.3238833479   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.0901106328
 Fermi energy:        -4.1817716156

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.4046      2.00000
      2      -4.4140      2.00000
      3      -1.3239      0.00000
      4      -0.2301      0.00000
      5      -0.2301      0.00000
      6       0.0448      0.00000
      7       0.7287      0.00000
      8       0.7544      0.00000
      9       0.9019      0.00000
     10       1.2028      0.00000
     11       1.2028      0.00000
     12       1.3422      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
-43.315   2.181  -0.000   0.003   0.000
  2.181  -8.477  -0.000   0.087   0.000
 -0.000  -0.000   0.089   0.000   0.000
  0.003   0.087   0.000   0.065  -0.000
  0.000   0.000   0.000  -0.000   0.089
 total augmentation occupancy for first ion, spin component:            1
  2.001   0.016   0.000  -0.043  -0.000
  0.016   1.280  -0.000   0.291   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.043   0.291  -0.000   0.067   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2553: real time      0.2553
    FORLOC:  cpu time      0.0262: real time      0.0262
    FORNL :  cpu time      0.0320: real time      0.0320
    STRESS:  cpu time      0.2991: real time      0.2992
    FORHAR:  cpu time      0.0350: real time      0.0350
    MIXING:  cpu time      0.2198: real time      0.2198
    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     0.02340     0.02340     0.02340
  Ewald      -9.12874    -9.12874    22.28046    -0.00000    -0.00000     0.00000
  Hartree    31.67999    31.67999    49.49133    -0.00000    -0.00000     0.00000
  E(xc)     -16.42525   -16.42525   -16.29592     0.00000    -0.00000     0.00000
  Local     -53.03573   -53.03573  -102.29090    -0.00000     0.00000    -0.00000
  n-local   -24.60980   -24.60980   -27.89516     0.00000     0.00000    -0.00000
  augment    16.20284    16.20284    16.29506     0.00000    -0.00000     0.00000
  Kinetic    55.27777    55.27777    61.17425     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01552    -0.01552     2.78252     0.00000    -0.00000     0.00000
  in kB      -0.01439    -0.01439     2.57992     0.00000    -0.00000     0.00000
  external pressure =        0.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.67 kB
  total pressure  =      1.52 kB
  Total+kin.    -0.014      -0.014       4.592       0.000      -0.000       0.000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  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
 -----------------------------------------------------------------------------------------------
   0.467E-07 -.440E-06 0.313E+02   -.333E-07 0.315E-06 -.223E+02   -.167E-07 0.155E-06 -.110E+02   -.219E-12 0.203E-11 -.828E-04
   -.284E-07 0.268E-06 -.190E+02   0.333E-07 -.315E-06 0.223E+02   -.179E-08 0.169E-07 -.119E+01   0.246E-13 -.243E-12 -.119E-04
 -----------------------------------------------------------------------------------------------
   0.182E-07 -.172E-06 0.122E+02   -.171E-17 0.150E-17 0.000E+00   -.185E-07 0.172E-06 -.122E+02   -.194E-12 0.179E-11 -.947E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      4.77647        -0.000000      0.000000     -2.088033
      6.00000      6.00000      6.16293         0.000000     -0.000000      2.088201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000169


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.55751863 eV

  energy  without entropy=       -3.55751863  energy(sigma->0) =       -3.55751863
 d Force = 0.2072807E+00[ 0.161E+00, 0.253E+00]  d Energy = 0.2053370E+00 0.194E-02
 d Force = 0.1832202E+01[ 0.173E+01, 0.194E+01]  d Ewald  = 0.1829171E+01 0.303E-02
 


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


    POTLOK:  cpu time      0.2191: real time      0.2193


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


           RANDOM_SEED =         372866451                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -3.557519  see above
  kinetic energy EKIN   =         1.167046
  kin. lattice  EKIN_LAT=         0.000000  (temperature 9028.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -2.390473 eV

  maximum distance moved by ions :      0.61E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :  4433.048
 mean temperature <T/S>/<1/S>  :  4433.048

 Prediction of Wavefunctions ALPHA= 0.000 BETA= 0.000
    WAVPRE:  cpu time      0.1370: real time      0.1384
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0123: real time      0.0123
    POTLOK:  cpu time      0.2186: real time      0.2187
    EDDIAG:  cpu time      0.0178: real time      0.0178
 writing wavefunctions
     LOOP+:  cpu time      9.9962: real time     10.0054
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   747879. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       6467. kBytes
   fftplans                                :     243296. kBytes
   grid                                    :     434847. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :      33267. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      333.413
                            User time (sec):      303.182
                          System time (sec):       30.231
                         Elapsed time (sec):      333.688
  
                   Maximum memory used (kb):     2373124.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     17457278
                          Major page faults:            0
                 Voluntary context switches:        11308
