 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.12  14:52:00
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = H2O small OER teaching
   ENCUT = 520
   EDIFF = 1e-6
   EDIFFG = -.02
   PREC = Accurate
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   NSW = 100
   IBRION = 2
   ISIF = 2
   POTIM = .3
   ISTART = 0
   ICHARG = 2
   LWAVE = .TRUE.
   LCHARG = .FALSE.
   LH5 = .FALSE.
   ISMEAR = 0
   SIGMA = .05
   ALGO = Normal
   NELM = 160
   ISPIN = 1
   NBANDS = 16

 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
  PAW_PBE O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
 
 
 POSCAR: O  H
  positions in 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  0.525-   2 0.97   3 0.97
   2  0.500  0.564  0.475-   1 0.97
   3  0.500  0.436  0.475-   1 0.97
 

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


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

                                     Primitive cell                                     

  volume of cell :    1728.0000

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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.524846208
     0.500000000  0.563603250  0.475153792
     0.500000000  0.436396750  0.475153792

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

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

 
 
 KPOINTS: TeachingGammaCentred                    

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

 Generating k-lattice:

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

  Length of vectors
     0.083333333  0.083333333  0.083333333

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 729000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5672
   dimension x,y,z NGX =    90 NGY =   90 NGZ =   90
   dimension x,y,z NGXF=   180 NGYF=  180 NGZF=  180
   support grid    NGXF=   180 NGYF=  180 NGZF=  180
   ions per type =               1   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.47, 12.47, 12.47 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.94, 24.94, 24.94 a.u.

 SYSTEM =  H2O small OER teaching                  
 POSCAR =  O  H                                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  22.31 22.31 22.31*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  16.00  1.00
  Ionic Valenz
   ZVAL   =   6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            12
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 
 k-points in units of 2pi/SCALE and weight: TeachingGammaCentred                    
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: TeachingGammaCentred                    
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.52484621
   0.50000000  0.56360325  0.47515379
   0.50000000  0.43639675  0.47515379
 
 position of ions in cartesian coordinates  (Angst):
   6.00000000  6.00000000  6.29815450
   6.00000000  6.76323900  5.70184550
   6.00000000  5.23676100  5.70184550
 


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


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

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

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


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   609226. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8198. kBytes
   fftplans                                :     200616. kBytes
   grid                                    :     358473. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :      11930. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 45   NGZ = 45
  (NGX  =180   NGY  =180   NGZ  =180)
  gives a total of  91125 points

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


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


 Maximum index for augmentation-charges          5318 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0014: real time      0.0014


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




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


    POTLOK:  cpu time      0.1306: real time      0.1345
    SETDIJ:  cpu time      0.0736: real time      0.0736
     EDDAV:  cpu time      0.3282: real time      0.3284
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.5326: real time      0.5366

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3639706E+02  (-0.1834267E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -438.23348038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19541445
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000046
  eigenvalues    EBANDS =       -92.33628896
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        36.39705618 eV

  energy without entropy =       36.39705665  energy(sigma->0) =       36.39705642


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




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


     EDDAV:  cpu time      0.0518: real time      0.0520
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0519: real time      0.0521

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4667553E+02  (-0.4646624E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -438.23348038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19541445
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -139.01182188
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.27847627 eV

  energy without entropy =      -10.27847627  energy(sigma->0) =      -10.27847627


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




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


     EDDAV:  cpu time      0.0538: real time      0.0540
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0539: real time      0.0541

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5927871E+01  (-0.5917416E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -438.23348038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19541445
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -144.93969289
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20634728 eV

  energy without entropy =      -16.20634728  energy(sigma->0) =      -16.20634728


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




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


     EDDAV:  cpu time      0.0452: real time      0.0453
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0453: real time      0.0454

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9065250E-01  (-0.9064887E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -438.23348038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19541445
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.03034540
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.29699979 eV

  energy without entropy =      -16.29699979  energy(sigma->0) =      -16.29699979


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




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


     EDDAV:  cpu time      0.0508: real time      0.0509
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2433: real time      0.2434
    MIXING:  cpu time      0.1056: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time      0.3999: real time      0.4002

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1055228E-03  (-0.1055114E-03)
 number of electron       7.9999996 magnetization 
 augmentation part        0.8396164 magnetization 

 Broyden mixing:
  rms(total) = 0.80143E+00    rms(broyden)= 0.80080E+00
  rms(prec ) = 0.10016E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -438.23348038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19541445
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.03045092
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.29710531 eV

  energy without entropy =      -16.29710531  energy(sigma->0) =      -16.29710531


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




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


    POTLOK:  cpu time      0.1207: real time      0.1208
    SETDIJ:  cpu time      0.0733: real time      0.0733
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1742: real time      0.1742
    MIXING:  cpu time      0.1427: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      0.5538: real time      0.5539

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1908692E+01  (-0.8939343E+00)
 number of electron       7.9999997 magnetization 
 augmentation part        0.7026340 magnetization 

 Broyden mixing:
  rms(total) = 0.32280E+00    rms(broyden)= 0.32257E+00
  rms(prec ) = 0.36681E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9278
  0.9278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -462.53188827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.54903260
  PAW double counting   =       445.18523257     -447.37116402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.80746384
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.38841318 eV

  energy without entropy =      -14.38841318  energy(sigma->0) =      -14.38841318


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




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


    POTLOK:  cpu time      0.1002: real time      0.1002
    SETDIJ:  cpu time      0.0740: real time      0.0740
     EDDAV:  cpu time      0.0439: real time      0.0439
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1585: real time      0.1585
    MIXING:  cpu time      0.1441: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      0.5208: real time      0.5209

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9304437E-01  (-0.2125729E-01)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6965958 magnetization 

 Broyden mixing:
  rms(total) = 0.20387E+00    rms(broyden)= 0.20385E+00
  rms(prec ) = 0.23358E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7080
  1.0612  2.3547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -466.28277225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.74512236
  PAW double counting   =       488.91552985     -491.06880421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -116.19228234
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.29536880 eV

  energy without entropy =      -14.29536880  energy(sigma->0) =      -14.29536880


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




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


    POTLOK:  cpu time      0.1032: real time      0.1033
    SETDIJ:  cpu time      0.0727: real time      0.0727
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1427: real time      0.1427
    MIXING:  cpu time      0.1434: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      0.5119: real time      0.5120

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8018046E-01  (-0.5602035E-02)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6979259 magnetization 

 Broyden mixing:
  rms(total) = 0.21846E-01    rms(broyden)= 0.21842E-01
  rms(prec ) = 0.43701E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4810
  2.4118  1.0156  1.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -471.00220874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.00639856
  PAW double counting   =       554.00745338     -556.11208860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.70258071
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21518834 eV

  energy without entropy =      -14.21518834  energy(sigma->0) =      -14.21518834


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




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


    POTLOK:  cpu time      0.1018: real time      0.1019
    SETDIJ:  cpu time      0.0731: real time      0.0731
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1501: real time      0.1501
    MIXING:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      0.5195: real time      0.5199

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7734045E-03  (-0.9703620E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6932729 magnetization 

 Broyden mixing:
  rms(total) = 0.15451E-01    rms(broyden)= 0.15446E-01
  rms(prec ) = 0.31664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9053
  0.9962  0.9962  2.9477  2.6812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -472.07650804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05378052
  PAW double counting   =       554.26876263     -556.37895642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.66933139
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21441493 eV

  energy without entropy =      -14.21441493  energy(sigma->0) =      -14.21441493


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




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


    POTLOK:  cpu time      0.1018: real time      0.1018
    SETDIJ:  cpu time      0.0728: real time      0.0728
     EDDAV:  cpu time      0.0384: real time      0.0384
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1508: real time      0.1508
    MIXING:  cpu time      0.1454: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      0.5091: real time      0.5093

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5889591E-02  (-0.5397159E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6941900 magnetization 

 Broyden mixing:
  rms(total) = 0.86631E-02    rms(broyden)= 0.86613E-02
  rms(prec ) = 0.15245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7597
  3.2108  2.3301  0.9912  0.9912  1.2752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -472.82984013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05511217
  PAW double counting   =       544.33160982     -546.42748904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.93753513
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22030453 eV

  energy without entropy =      -14.22030453  energy(sigma->0) =      -14.22030453


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




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


    POTLOK:  cpu time      0.0993: real time      0.0994
    SETDIJ:  cpu time      0.0728: real time      0.0728
     EDDAV:  cpu time      0.0513: real time      0.0513
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1817: real time      0.1817
    MIXING:  cpu time      0.1474: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      0.5526: real time      0.5528

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3329393E-02  (-0.2911268E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6918059 magnetization 

 Broyden mixing:
  rms(total) = 0.66120E-02    rms(broyden)= 0.66085E-02
  rms(prec ) = 0.12019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0026
  3.9586  2.8114  2.3374  0.9596  0.9596  0.9892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -473.40736146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.08057348
  PAW double counting   =       547.84690259     -549.94842039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.38316591
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22363392 eV

  energy without entropy =      -14.22363392  energy(sigma->0) =      -14.22363392


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




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


    POTLOK:  cpu time      0.1029: real time      0.1030
    SETDIJ:  cpu time      0.0728: real time      0.0728
     EDDAV:  cpu time      0.0519: real time      0.0519
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2036: real time      0.2036
    MIXING:  cpu time      0.1548: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      0.5861: real time      0.5862

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5146975E-02  (-0.2277140E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6930618 magnetization 

 Broyden mixing:
  rms(total) = 0.19464E-02    rms(broyden)= 0.19450E-02
  rms(prec ) = 0.44964E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2356
  5.4751  3.1564  2.4973  1.5879  0.9580  0.9580  1.0162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -473.29682435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.06015911
  PAW double counting   =       547.02071864     -549.12136889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.47930319
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22878089 eV

  energy without entropy =      -14.22878089  energy(sigma->0) =      -14.22878089


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




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


    POTLOK:  cpu time      0.1170: real time      0.1171
    SETDIJ:  cpu time      0.0728: real time      0.0728
     EDDAV:  cpu time      0.0518: real time      0.0518
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1838: real time      0.1841
    MIXING:  cpu time      0.1506: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      0.5761: real time      0.5765

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2239295E-02  (-0.3436536E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6928927 magnetization 

 Broyden mixing:
  rms(total) = 0.15766E-02    rms(broyden)= 0.15765E-02
  rms(prec ) = 0.26908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3796
  6.4094  3.2933  2.7901  2.4466  0.9748  0.9748  0.9403  1.2074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -473.32390079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05838549
  PAW double counting   =       547.86386634     -549.96444002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.45276898
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23102019 eV

  energy without entropy =      -14.23102019  energy(sigma->0) =      -14.23102019


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




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


    POTLOK:  cpu time      0.1027: real time      0.1028
    SETDIJ:  cpu time      0.0732: real time      0.0732
     EDDAV:  cpu time      0.0450: real time      0.0451
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2062: real time      0.2062
    MIXING:  cpu time      0.1531: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      0.5804: real time      0.5805

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1042814E-02  (-0.1198729E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6926270 magnetization 

 Broyden mixing:
  rms(total) = 0.11625E-02    rms(broyden)= 0.11623E-02
  rms(prec ) = 0.17210E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5321
  7.5679  4.1138  2.8366  2.4386  1.9398  0.9485  0.9485  1.0204  0.9748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -473.32592508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05670408
  PAW double counting   =       547.06699203     -549.16678387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.45088795
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23206300 eV

  energy without entropy =      -14.23206300  energy(sigma->0) =      -14.23206300


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




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


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      0.0737: real time      0.0737
     EDDAV:  cpu time      0.0440: real time      0.0440
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1623: real time      0.1623
    MIXING:  cpu time      0.1531: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      0.5334: real time      0.5335

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2812653E-03  (-0.2990712E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6928221 magnetization 

 Broyden mixing:
  rms(total) = 0.31959E-03    rms(broyden)= 0.31929E-03
  rms(prec ) = 0.67188E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5457
  7.9484  4.4874  2.8464  2.6397  2.2759  0.9500  0.9500  0.9937  0.9937  1.3719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -473.28546202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05453422
  PAW double counting   =       547.03380757     -549.13310672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48995510
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23234427 eV

  energy without entropy =      -14.23234427  energy(sigma->0) =      -14.23234427


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




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


    POTLOK:  cpu time      0.0973: real time      0.0974
    SETDIJ:  cpu time      0.0732: real time      0.0732
     EDDAV:  cpu time      0.0438: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1590: real time      0.1590
    MIXING:  cpu time      0.1560: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      0.5294: real time      0.5295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1498944E-03  (-0.8421306E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6928921 magnetization 

 Broyden mixing:
  rms(total) = 0.43048E-03    rms(broyden)= 0.43039E-03
  rms(prec ) = 0.59410E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7096
  8.7525  5.3534  3.6516  2.7609  2.4626  1.9498  1.0476  0.9531  0.9531  0.9608
  0.9608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -473.27497456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05385011
  PAW double counting   =       547.06690323     -549.16637894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.49973178
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23249416 eV

  energy without entropy =      -14.23249416  energy(sigma->0) =      -14.23249416


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




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


    POTLOK:  cpu time      0.0988: real time      0.0992
    SETDIJ:  cpu time      0.0732: real time      0.0732
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1581: real time      0.1581
    MIXING:  cpu time      0.1570: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      0.5376: real time      0.5379

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5565355E-04  (-0.4778788E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6928089 magnetization 

 Broyden mixing:
  rms(total) = 0.12512E-03    rms(broyden)= 0.12495E-03
  rms(prec ) = 0.17717E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8147
  9.2567  5.9414  3.9164  2.9838  2.5045  2.5045  1.7834  1.0528  0.9571  0.9571
  0.9595  0.9595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -473.29317629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05473068
  PAW double counting   =       547.17544156     -549.27522276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48216078
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23254982 eV

  energy without entropy =      -14.23254982  energy(sigma->0) =      -14.23254982


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




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


    POTLOK:  cpu time      0.0993: real time      0.0994
    SETDIJ:  cpu time      0.0732: real time      0.0732
     EDDAV:  cpu time      0.0438: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1584: real time      0.1584
    MIXING:  cpu time      0.1600: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      0.5348: real time      0.5349

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3140958E-04  (-0.1113567E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6928222 magnetization 

 Broyden mixing:
  rms(total) = 0.66546E-04    rms(broyden)= 0.66533E-04
  rms(prec ) = 0.83767E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8242
  9.6338  6.3622  4.3419  3.0803  2.8404  2.4384  1.9954  0.9600  0.9600  0.9577
  0.9577  1.0719  1.1146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -473.29101888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05455781
  PAW double counting   =       547.14630945     -549.24587914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48438824
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23258122 eV

  energy without entropy =      -14.23258122  energy(sigma->0) =      -14.23258122


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0977: real time      0.0977
    SETDIJ:  cpu time      0.0733: real time      0.0733
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1590: real time      0.1590
    MIXING:  cpu time      0.1619: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      0.5423: real time      0.5424

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4421315E-05  (-0.2032844E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6928074 magnetization 

 Broyden mixing:
  rms(total) = 0.46520E-04    rms(broyden)= 0.46500E-04
  rms(prec ) = 0.59212E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8145
  9.7663  6.6296  4.4853  3.3298  2.6104  2.4871  2.3462  1.8361  0.9562  0.9562
  1.0416  1.0416  0.9582  0.9582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -473.29407476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05471321
  PAW double counting   =       547.13958213     -549.23916290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48148111
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23258565 eV

  energy without entropy =      -14.23258565  energy(sigma->0) =      -14.23258565


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0978: real time      0.0978
    SETDIJ:  cpu time      0.0732: real time      0.0732
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1586: real time      0.1587
    MIXING:  cpu time      0.1658: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time      0.5392: real time      0.5395

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2734910E-05  (-0.4867232E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6928145 magnetization 

 Broyden mixing:
  rms(total) = 0.10972E-04    rms(broyden)= 0.10965E-04
  rms(prec ) = 0.15162E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7765
  9.8073  6.7334  4.5113  3.5827  2.6698  2.4457  2.4457  2.1498  1.3939  0.9567
  0.9567  0.9604  0.9604  1.0367  1.0367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -473.29294979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05466250
  PAW double counting   =       547.14180761     -549.24143172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48251477
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23258838 eV

  energy without entropy =      -14.23258838  energy(sigma->0) =      -14.23258838


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1067: real time      0.1068
    SETDIJ:  cpu time      0.0734: real time      0.0734
     EDDAV:  cpu time      0.0440: real time      0.0440
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2242: real time      0.2242

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8879790E-06  (-0.1092230E-08)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6928145 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        79.12613445
  -Hartree energ DENC   =      -473.29257724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05464169
  PAW double counting   =       547.14524449     -549.24487908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48285691
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23258927 eV

  energy without entropy =      -14.23258927  energy(sigma->0) =      -14.23258927


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5146       2 -44.6380       3 -44.6380
 
 
 
 E-fermi :  -6.9221     XC(G=0):  -0.3346     alpha+bet : -0.0753

 val. band max:       -7.1696134782   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9526865218   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2169269565
 Fermi energy:        -6.9221469769

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2853      2.00000
      2     -13.0411      2.00000
      3      -9.2454      2.00000
      4      -7.1696      2.00000
      5      -0.9527      0.00000
      6       0.2623      0.00000
      7       0.5307      0.00000
      8       0.7889      0.00000
      9       0.8257      0.00000
     10       0.9568      0.00000
     11       0.9906      0.00000
     12       1.4742      0.00000
     13       1.5339      0.00000
     14       1.7291      0.00000
     15       1.7934      0.00000
     16       1.8607      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 13.801 -16.920   0.000   0.105   0.000  -0.000  -0.129  -0.000
-16.920  20.773  -0.000  -0.134  -0.000   0.000   0.164   0.000
  0.000  -0.000 -10.559   0.000  -0.000  13.086  -0.000   0.000
  0.105  -0.134   0.000 -10.475  -0.000  -0.000  12.975   0.000
  0.000  -0.000  -0.000  -0.000 -10.351   0.000   0.000  12.811
 -0.000   0.000  13.086  -0.000   0.000 -16.145   0.000  -0.000
 -0.129   0.164  -0.000  12.975   0.000   0.000 -15.998  -0.000
 -0.000   0.000   0.000   0.000  12.811  -0.000  -0.000 -15.780
 total augmentation occupancy for first ion, spin component:            1
  2.751   0.452  -0.000  -0.436  -0.000  -0.000  -0.173   0.000
  0.452   0.128  -0.000  -0.419  -0.000  -0.000  -0.076  -0.000
 -0.000  -0.000   2.414   0.000   0.000   0.466   0.000   0.000
 -0.436  -0.419   0.000   2.301   0.000   0.000   0.333   0.000
 -0.000  -0.000   0.000   0.000   2.126   0.000   0.000   0.134
 -0.000  -0.000   0.466   0.000   0.000   0.090   0.000   0.000
 -0.173  -0.076   0.000   0.333   0.000   0.000   0.053   0.000
  0.000  -0.000   0.000   0.000   0.134   0.000   0.000   0.008


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


    CHARGE:  cpu time      0.2963: real time      0.2963
    FORLOC:  cpu time      0.0235: real time      0.0235
    FORNL :  cpu time      0.0384: real time      0.0384
    STRESS:  cpu time      0.2338: real time      0.2339
    FORCOR:  cpu time      0.0876: real time      0.0876
    FORHAR:  cpu time      0.0193: real time      0.0193
    MIXING:  cpu time      0.1941: real time      0.1941
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.12978     0.12978     0.12978
  Ewald     -36.43627    84.18820    31.37417     0.00000    -0.00000    -0.00000
  Hartree   146.59546   167.83720   158.86055     0.00000     0.00000     0.00000
  E(xc)     -36.45314   -35.96313   -36.15377     0.00000     0.00000    -0.00000
  Local    -219.42150  -325.46928  -278.60458    -0.00000     0.00000    -0.00000
  n-local   -30.94360   -30.27566   -31.12673    -0.00000     0.00000    -0.00000
  augment     8.18395     5.79193     6.74751    -0.00000    -0.00000    -0.00000
  Kinetic   168.28730   133.96191   148.78773    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05804     0.20095     0.01467    -0.00000    -0.00000    -0.00000
  in kB      -0.05381     0.18632     0.01360    -0.00000    -0.00000    -0.00000
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.223E-06 -.168E-05 -.636E+02   -.769E-17 0.893E-14 0.113E+03   -.144E-06 -.748E-06 -.494E+02   0.308E-06 0.223E-05 -.421E-03
   -.203E-07 -.716E+02 0.515E+02   -.284E-17 0.785E+02 -.566E+02   -.392E-08 -.680E+01 0.496E+01   0.247E-07 0.261E-04 -.386E-04
   -.236E-07 0.716E+02 0.515E+02   0.218E-17 -.785E+02 -.566E+02   -.461E-08 0.680E+01 0.496E+01   0.299E-07 -.260E-04 -.387E-04
 -----------------------------------------------------------------------------------------------
   -.267E-06 -.174E-05 0.395E+02   -.836E-17 0.000E+00 -.711E-14   -.152E-06 -.733E-06 -.395E+02   0.363E-06 0.234E-05 -.498E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29815        -0.000000     -0.000000      0.139746
      6.00000      6.76324      5.70185         0.000000      0.167564     -0.069873
      6.00000      5.23676      5.70185         0.000000     -0.167564     -0.069873
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23258927 eV

  energy  without entropy=      -14.23258927  energy(sigma->0) =      -14.23258927
 


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


    POTLOK:  cpu time      0.2392: real time      0.2393


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




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


      MLFF:  cpu time      0.0005: real time      0.0039
    WAVPRE:  cpu time      0.3383: real time      0.3396
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0176: real time      0.0176
     LOOP+:  cpu time     11.0698: real time     11.0991


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




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


    POTLOK:  cpu time      0.0977: real time      0.0980
    SETDIJ:  cpu time      0.0732: real time      0.0732
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1553: real time      0.1553
    MIXING:  cpu time      0.1393: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      0.5146: real time      0.5149

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2123407E-04  (-0.1460470E-01)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6876646 magnetization 

 Broyden mixing:
  rms(total) = 0.16092E-01    rms(broyden)= 0.16085E-01
  rms(prec ) = 0.18668E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.68857644
  -Hartree energ DENC   =      -472.58885482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02177813
  PAW double counting   =       547.14369396     -549.24332432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.71618233
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23260962 eV

  energy without entropy =      -14.23260962  energy(sigma->0) =      -14.23260962


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




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


    POTLOK:  cpu time      0.0971: real time      0.0972
    SETDIJ:  cpu time      0.0730: real time      0.0730
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1585: real time      0.1585
    MIXING:  cpu time      0.1405: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      0.5117: real time      0.5118

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2663220E-03  (-0.4522559E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6892281 magnetization 

 Broyden mixing:
  rms(total) = 0.57743E-02    rms(broyden)= 0.57695E-02
  rms(prec ) = 0.63712E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0630
  1.0630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.68857644
  -Hartree energ DENC   =      -472.21511487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.00060461
  PAW double counting   =       544.96501519     -547.05841367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.07471432
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23234329 eV

  energy without entropy =      -14.23234329  energy(sigma->0) =      -14.23234329


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




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


    POTLOK:  cpu time      0.0971: real time      0.0972
    SETDIJ:  cpu time      0.0729: real time      0.0729
     EDDAV:  cpu time      0.0364: real time      0.0364
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1583: real time      0.1583
    MIXING:  cpu time      0.1411: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      0.5061: real time      0.5061

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3823895E-04  (-0.5656348E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6892498 magnetization 

 Broyden mixing:
  rms(total) = 0.30729E-02    rms(broyden)= 0.30724E-02
  rms(prec ) = 0.33558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5977
  1.0389  2.1566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.68857644
  -Hartree energ DENC   =      -472.18310110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99871329
  PAW double counting   =       543.87288904     -545.96448721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.10659885
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23230505 eV

  energy without entropy =      -14.23230505  energy(sigma->0) =      -14.23230505


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




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


    POTLOK:  cpu time      0.0988: real time      0.0989
    SETDIJ:  cpu time      0.0732: real time      0.0732
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1582: real time      0.1582
    MIXING:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      0.5145: real time      0.5149

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1439775E-05  (-0.5485932E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6891951 magnetization 

 Broyden mixing:
  rms(total) = 0.42274E-03    rms(broyden)= 0.42229E-03
  rms(prec ) = 0.47939E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6331
  1.0387  2.2470  1.6137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.68857644
  -Hartree energ DENC   =      -472.16590452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99762678
  PAW double counting   =       542.61609117     -544.70556099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.12483870
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23230649 eV

  energy without entropy =      -14.23230649  energy(sigma->0) =      -14.23230649


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




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


    POTLOK:  cpu time      0.0971: real time      0.0972
    SETDIJ:  cpu time      0.0731: real time      0.0731
     EDDAV:  cpu time      0.0422: real time      0.0422
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1584: real time      0.1584
    MIXING:  cpu time      0.1434: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      0.5143: real time      0.5144

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2412662E-05  (-0.5676740E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6892242 magnetization 

 Broyden mixing:
  rms(total) = 0.22047E-03    rms(broyden)= 0.22035E-03
  rms(prec ) = 0.25369E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5498
  2.3891  1.9845  1.0719  0.7538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.68857644
  -Hartree energ DENC   =      -472.16576401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99762986
  PAW double counting   =       542.41812386     -544.50703115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.12554724
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23230891 eV

  energy without entropy =      -14.23230891  energy(sigma->0) =      -14.23230891


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




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


    POTLOK:  cpu time      0.0974: real time      0.0975
    SETDIJ:  cpu time      0.0729: real time      0.0729
     EDDAV:  cpu time      0.0486: real time      0.0486
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2190: real time      0.2191

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7584207E-06  (-0.2321414E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6892242 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        77.68857644
  -Hartree energ DENC   =      -472.16316176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99748624
  PAW double counting   =       542.36893968     -544.45780197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.12805163
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23230966 eV

  energy without entropy =      -14.23230966  energy(sigma->0) =      -14.23230966


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5092       2 -44.5403       3 -44.5403
 
 
 
 E-fermi :  -6.8901     XC(G=0):  -0.3177     alpha+bet : -0.0753

 val. band max:       -7.1542720211   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9761887407   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1780832804
 Fermi energy:        -6.8900680840

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2039      2.00000
      2     -12.9610      2.00000
      3      -9.2448      2.00000
      4      -7.1543      2.00000
      5      -0.9762      0.00000
      6       0.2758      0.00000
      7       0.5114      0.00000
      8       0.8004      0.00000
      9       0.8370      0.00000
     10       0.9598      0.00000
     11       1.0311      0.00000
     12       1.4846      0.00000
     13       1.5329      0.00000
     14       1.7408      0.00000
     15       1.8075      0.00000
     16       1.8692      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 13.801 -16.919   0.000   0.104  -0.000  -0.000  -0.127   0.000
-16.919  20.773  -0.000  -0.132   0.000   0.000   0.162  -0.000
  0.000  -0.000 -10.557  -0.000   0.000  13.084   0.000  -0.000
  0.104  -0.132  -0.000 -10.476   0.000   0.000  12.976  -0.000
 -0.000   0.000   0.000   0.000 -10.353  -0.000  -0.000  12.814
 -0.000   0.000  13.084   0.000  -0.000 -16.143  -0.000   0.000
 -0.127   0.162   0.000  12.976  -0.000  -0.000 -16.001   0.000
  0.000  -0.000  -0.000  -0.000  12.814   0.000   0.000 -15.786
 total augmentation occupancy for first ion, spin component:            1
  2.732   0.442  -0.000  -0.426   0.000  -0.000  -0.170   0.000
  0.442   0.126  -0.000  -0.416   0.000  -0.000  -0.075   0.000
 -0.000  -0.000   2.392   0.000  -0.000   0.459   0.000  -0.000
 -0.426  -0.416   0.000   2.288  -0.000   0.000   0.330  -0.000
  0.000   0.000  -0.000  -0.000   2.122  -0.000  -0.000   0.133
 -0.000  -0.000   0.459   0.000  -0.000   0.088   0.000  -0.000
 -0.170  -0.075   0.000   0.330  -0.000   0.000   0.052  -0.000
  0.000   0.000  -0.000  -0.000   0.133  -0.000  -0.000   0.008


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


    CHARGE:  cpu time      0.2311: real time      0.2311
    FORLOC:  cpu time      0.0210: real time      0.0210
    FORNL :  cpu time      0.0359: real time      0.0359
    STRESS:  cpu time      0.2139: real time      0.2139
    FORCOR:  cpu time      0.0731: real time      0.0731
    FORHAR:  cpu time      0.0177: real time      0.0177
    MIXING:  cpu time      0.1444: real time      0.1445
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.12978     0.12978     0.12978
  Ewald     -36.43805    82.95804    31.16856    -0.00000     0.00000    -0.00000
  Hartree   146.18653   167.43416   158.54023    -0.00000    -0.00000    -0.00000
  E(xc)     -36.39342   -35.90457   -36.09240    -0.00000     0.00000    -0.00000
  Local    -218.90005  -324.30028  -278.12451     0.00000    -0.00000     0.00000
  n-local   -30.84730   -30.07969   -30.94890    -0.00000    -0.00000     0.00000
  augment     8.16262     5.78582     6.72042    -0.00000    -0.00000     0.00000
  Kinetic   168.04230   133.73027   148.36301     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05760    -0.24648    -0.24382    -0.00000     0.00000     0.00000
  in kB      -0.05340    -0.22853    -0.22607    -0.00000     0.00000     0.00000
  external pressure =       -0.17 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.182E-06 -.580E-06 -.628E+02   -.321E-06 0.109E-05 0.112E+03   0.142E-06 -.113E-06 -.491E+02   -.103E-07 -.144E-08 -.157E-02
   -.147E-06 -.707E+02 0.511E+02   0.159E-06 0.772E+02 -.558E+02   -.142E-07 -.661E+01 0.484E+01   -.169E-09 -.111E-03 -.254E-03
   -.150E-06 0.707E+02 0.511E+02   0.162E-06 -.772E+02 -.558E+02   -.146E-07 0.661E+01 0.484E+01   0.352E-10 0.111E-03 -.254E-03
 -----------------------------------------------------------------------------------------------
   -.115E-06 -.103E-06 0.395E+02   -.852E-17 -.142E-13 0.000E+00   0.113E-06 0.931E-07 -.395E+02   -.104E-07 0.332E-08 -.208E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.30220        -0.000000      0.000000     -0.290647
      6.00000      6.76809      5.69982         0.000000     -0.124876      0.145324
      6.00000      5.23191      5.69982         0.000000      0.124875      0.145323
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000556


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23230966 eV

  energy  without entropy=      -14.23230966  energy(sigma->0) =      -14.23230966
 d Force =-0.2507517E-03[-0.297E-02, 0.247E-02]  d Energy =-0.2796040E-03 0.289E-04
 d Force = 0.1437597E+01[ 0.143E+01, 0.145E+01]  d Ewald  = 0.1437558E+01 0.394E-04
 


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


    POTLOK:  cpu time      0.2206: real time      0.2206


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


 Steepest descent step on ions:
 trial-energy change:    0.000280  1 .order    0.000251   -0.002473    0.002975
  (g-gl).g = 0.247E-02      g.g   = 0.247E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.247E-02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.44612  (harmonic =   0.45398) maximal distance =0.00216381
 next E    =   -14.233138   (d E  =  -0.00055)


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.3503: real time      0.3506
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0196: real time      0.0196
     LOOP+:  cpu time      4.2352: real time      4.2381


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




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


    POTLOK:  cpu time      0.1274: real time      0.1275
    SETDIJ:  cpu time      0.0733: real time      0.0733
     EDDAV:  cpu time      0.0358: real time      0.0358
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1717: real time      0.1718
    MIXING:  cpu time      0.1390: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      0.5473: real time      0.5475

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9161291E-03  (-0.4473875E-02)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6920536 magnetization 

 Broyden mixing:
  rms(total) = 0.86884E-02    rms(broyden)= 0.86840E-02
  rms(prec ) = 0.10064E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48212749
  -Hartree energ DENC   =      -472.55212839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.01563857
  PAW double counting   =       542.36742224     -544.45648356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.55150472
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23322504 eV

  energy without entropy =      -14.23322504  energy(sigma->0) =      -14.23322504


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




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


    POTLOK:  cpu time      0.0969: real time      0.0969
    SETDIJ:  cpu time      0.0732: real time      0.0733
     EDDAV:  cpu time      0.0419: real time      0.0419
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1651: real time      0.1651
    MIXING:  cpu time      0.1398: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      0.5170: real time      0.5171

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7962042E-04  (-0.1289885E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6912576 magnetization 

 Broyden mixing:
  rms(total) = 0.31972E-02    rms(broyden)= 0.31947E-02
  rms(prec ) = 0.35279E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0960
  1.0960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48212749
  -Hartree energ DENC   =      -472.75241157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02701017
  PAW double counting   =       543.55396281     -545.64643018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35910748
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23314542 eV

  energy without entropy =      -14.23314542  energy(sigma->0) =      -14.23314542


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




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


    POTLOK:  cpu time      0.0992: real time      0.0993
    SETDIJ:  cpu time      0.0741: real time      0.0741
     EDDAV:  cpu time      0.0421: real time      0.0421
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1661: real time      0.1662
    MIXING:  cpu time      0.1416: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      0.5232: real time      0.5233

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1039574E-04  (-0.2048913E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6912030 magnetization 

 Broyden mixing:
  rms(total) = 0.16410E-02    rms(broyden)= 0.16406E-02
  rms(prec ) = 0.17882E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5752
  1.0726  2.0778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48212749
  -Hartree energ DENC   =      -472.77669217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02842450
  PAW double counting   =       544.18762050     -546.28120515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.33511352
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23313502 eV

  energy without entropy =      -14.23313502  energy(sigma->0) =      -14.23313502


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




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


    POTLOK:  cpu time      0.0988: real time      0.0988
    SETDIJ:  cpu time      0.0731: real time      0.0733
     EDDAV:  cpu time      0.0363: real time      0.0363
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1694: real time      0.1695
    MIXING:  cpu time      0.1428: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      0.5205: real time      0.5209

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3987799E-05  (-0.1387777E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6912333 magnetization 

 Broyden mixing:
  rms(total) = 0.24731E-03    rms(broyden)= 0.24710E-03
  rms(prec ) = 0.26877E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5659
  2.2983  1.0756  1.3237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48212749
  -Hartree energ DENC   =      -472.78397755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02889964
  PAW double counting   =       544.84041227     -546.93504420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.32725998
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23313901 eV

  energy without entropy =      -14.23313901  energy(sigma->0) =      -14.23313901


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




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


    POTLOK:  cpu time      0.0992: real time      0.0993
    SETDIJ:  cpu time      0.0728: real time      0.0728
     EDDAV:  cpu time      0.0420: real time      0.0420
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1628: real time      0.1628
    MIXING:  cpu time      0.1434: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      0.5204: real time      0.5205

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1027590E-05  (-0.1413709E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6912210 magnetization 

 Broyden mixing:
  rms(total) = 0.13308E-03    rms(broyden)= 0.13303E-03
  rms(prec ) = 0.15025E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5399
  2.4603  1.7701  1.1374  0.7919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48212749
  -Hartree energ DENC   =      -472.78442488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02892747
  PAW double counting   =       544.96707916     -547.06202014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.32653247
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23314003 eV

  energy without entropy =      -14.23314003  energy(sigma->0) =      -14.23314003


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




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


    POTLOK:  cpu time      0.1001: real time      0.1002
    SETDIJ:  cpu time      0.0725: real time      0.0725
     EDDAV:  cpu time      0.0418: real time      0.0418
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2146: real time      0.2147

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2504712E-06  (-0.1056455E-07)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6912210 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48212749
  -Hartree energ DENC   =      -472.78614500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02902554
  PAW double counting   =       545.00095585     -547.09594125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.32486625
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23314029 eV

  energy without entropy =      -14.23314029  energy(sigma->0) =      -14.23314029


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5121       2 -44.5941       3 -44.5941
 
 
 
 E-fermi :  -6.9160     XC(G=0):  -0.3382     alpha+bet : -0.0753

 val. band max:       -7.1628269218   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9628278993   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1999990225
 Fermi energy:        -6.9160131409

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2490      2.00000
      2     -13.0054      2.00000
      3      -9.2453      2.00000
      4      -7.1628      2.00000
      5      -0.9628      0.00000
      6       0.2585      0.00000
      7       0.5242      0.00000
      8       0.7813      0.00000
      9       0.8203      0.00000
     10       0.9519      0.00000
     11       0.9859      0.00000
     12       1.4712      0.00000
     13       1.5347      0.00000
     14       1.7272      0.00000
     15       1.7961      0.00000
     16       1.8524      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 13.801 -16.919   0.000   0.104  -0.000  -0.000  -0.128   0.000
-16.919  20.773  -0.000  -0.133   0.000   0.000   0.163  -0.000
  0.000  -0.000 -10.558  -0.000   0.000  13.085   0.000  -0.000
  0.104  -0.133  -0.000 -10.475   0.000   0.000  12.975  -0.000
 -0.000   0.000   0.000   0.000 -10.352  -0.000  -0.000  12.812
 -0.000   0.000  13.085   0.000  -0.000 -16.144  -0.000   0.000
 -0.128   0.163   0.000  12.975  -0.000  -0.000 -15.999   0.000
  0.000  -0.000  -0.000  -0.000  12.812   0.000   0.000 -15.783
 total augmentation occupancy for first ion, spin component:            1
  2.743   0.448  -0.000  -0.432   0.000  -0.000  -0.172   0.000
  0.448   0.127  -0.000  -0.418   0.000  -0.000  -0.075   0.000
 -0.000  -0.000   2.404   0.000  -0.000   0.463   0.000  -0.000
 -0.432  -0.418   0.000   2.295  -0.000   0.000   0.331  -0.000
  0.000   0.000  -0.000  -0.000   2.124  -0.000  -0.000   0.134
 -0.000  -0.000   0.463   0.000  -0.000   0.089   0.000  -0.000
 -0.172  -0.075   0.000   0.331  -0.000   0.000   0.052  -0.000
  0.000   0.000  -0.000  -0.000   0.134  -0.000  -0.000   0.008


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


    CHARGE:  cpu time      0.2340: real time      0.2341
    FORLOC:  cpu time      0.0204: real time      0.0204
    FORNL :  cpu time      0.0347: real time      0.0347
    STRESS:  cpu time      0.2149: real time      0.2149
    FORCOR:  cpu time      0.0740: real time      0.0740
    FORHAR:  cpu time      0.0179: real time      0.0179
    MIXING:  cpu time      0.1466: real time      0.1466
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.12978     0.12978     0.12978
  Ewald     -36.43706    83.63652    31.28264    -0.00000     0.00000    -0.00000
  Hartree   146.41195   167.65639   158.71692    -0.00000    -0.00000    -0.00000
  E(xc)     -36.42638   -35.93684   -36.12624    -0.00000     0.00000    -0.00000
  Local    -219.18779  -324.94627  -278.39059     0.00000    -0.00000     0.00000
  n-local   -30.90040   -30.18786   -31.04726     0.00000    -0.00000     0.00000
  augment     8.17427     5.78925     6.73536     0.00000    -0.00000     0.00000
  Kinetic   168.17713   133.85750   148.59721     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05850    -0.00153    -0.10219     0.00000     0.00000    -0.00000
  in kB      -0.05424    -0.00142    -0.09475     0.00000     0.00000    -0.00000
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.832E-07 -.267E-06 -.633E+02   -.145E-06 0.494E-06 0.112E+03   0.632E-07 -.468E-07 -.493E+02   -.172E-08 0.421E-08 -.633E-03
   -.654E-07 -.712E+02 0.514E+02   0.718E-07 0.780E+02 -.562E+02   -.622E-08 -.672E+01 0.491E+01   -.218E-10 -.639E-04 0.129E-03
   -.669E-07 0.712E+02 0.514E+02   0.734E-07 -.780E+02 -.562E+02   -.637E-08 0.672E+01 0.491E+01   -.150E-10 0.639E-04 0.129E-03
 -----------------------------------------------------------------------------------------------
   -.491E-07 -.514E-07 0.395E+02   -.834E-17 0.000E+00 0.000E+00   0.506E-07 0.472E-07 -.395E+02   -.176E-08 0.483E-08 -.376E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29996        -0.000000      0.000000     -0.055199
      6.00000      6.76540      5.70094         0.000000      0.035207      0.027599
      6.00000      5.23460      5.70094         0.000000     -0.035207      0.027599
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000353


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23314029 eV

  energy  without entropy=      -14.23314029  energy(sigma->0) =      -14.23314029
 d Force = 0.8220233E-03[-0.366E-05, 0.165E-02]  d Energy = 0.8306203E-03-0.860E-05
 d Force =-0.7935577E+00[-0.797E+00,-0.790E+00]  d Ewald  =-0.7935511E+00-0.666E-05
 


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


    POTLOK:  cpu time      0.2133: real time      0.2137


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




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


      MLFF:  cpu time      0.0003: real time      0.0010
    WAVPRE:  cpu time      0.3437: real time      0.3437
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0173: real time      0.0173
     LOOP+:  cpu time      4.3075: real time      4.3104


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




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


    POTLOK:  cpu time      0.1014: real time      0.1014
    SETDIJ:  cpu time      0.0729: real time      0.0729
     EDDAV:  cpu time      0.0421: real time      0.0421
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1648: real time      0.1648
    MIXING:  cpu time      0.1394: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      0.5206: real time      0.5207

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1378116E-03  (-0.6527305E-03)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6915137 magnetization 

 Broyden mixing:
  rms(total) = 0.18780E-02    rms(broyden)= 0.18734E-02
  rms(prec ) = 0.20502E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.47805351
  -Hartree energ DENC   =      -472.76798083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02771969
  PAW double counting   =       544.99918083     -547.09408938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.33786500
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23327785 eV

  energy without entropy =      -14.23327785  energy(sigma->0) =      -14.23327785


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




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


    POTLOK:  cpu time      0.1004: real time      0.1004
    SETDIJ:  cpu time      0.0730: real time      0.0730
     EDDAV:  cpu time      0.0361: real time      0.0361
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1812: real time      0.1812
    MIXING:  cpu time      0.1403: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      0.5311: real time      0.5312

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1867732E-05  (-0.7687282E-05)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6913528 magnetization 

 Broyden mixing:
  rms(total) = 0.94985E-03    rms(broyden)= 0.94911E-03
  rms(prec ) = 0.10679E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0667
  1.0667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.47805351
  -Hartree energ DENC   =      -472.79041098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02907237
  PAW double counting   =       545.03277671     -547.12821903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.31625563
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23327971 eV

  energy without entropy =      -14.23327971  energy(sigma->0) =      -14.23327971


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




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


    POTLOK:  cpu time      0.0985: real time      0.0985
    SETDIJ:  cpu time      0.0726: real time      0.0726
     EDDAV:  cpu time      0.0481: real time      0.0481
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2193: real time      0.2194

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4330445E-06  (-0.1527278E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6913528 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.47805351
  -Hartree energ DENC   =      -472.78591015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02889626
  PAW double counting   =       545.03589289     -547.13142307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.32049207
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23327928 eV

  energy without entropy =      -14.23327928  energy(sigma->0) =      -14.23327928


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5110       2 -44.5951       3 -44.5951
 
 
 
 E-fermi :  -6.9162     XC(G=0):  -0.3411     alpha+bet : -0.0753

 val. band max:       -7.1623827215   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9621648123   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2002179093
 Fermi energy:        -6.9161644369

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2459      2.00000
      2     -13.0187      2.00000
      3      -9.2333      2.00000
      4      -7.1624      2.00000
      5      -0.9622      0.00000
      6       0.2537      0.00000
      7       0.5192      0.00000
      8       0.7841      0.00000
      9       0.8260      0.00000
     10       0.9435      0.00000
     11       0.9841      0.00000
     12       1.4637      0.00000
     13       1.5340      0.00000
     14       1.7243      0.00000
     15       1.7972      0.00000
     16       1.8507      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 13.801 -16.919  -0.000   0.104  -0.000   0.000  -0.128   0.000
-16.919  20.773   0.000  -0.133   0.000  -0.000   0.163  -0.000
 -0.000   0.000 -10.558   0.000   0.000  13.085  -0.000  -0.000
  0.104  -0.133   0.000 -10.474   0.000  -0.000  12.974  -0.000
 -0.000   0.000   0.000   0.000 -10.351  -0.000  -0.000  12.812
  0.000  -0.000  13.085  -0.000  -0.000 -16.145   0.000   0.000
 -0.128   0.163  -0.000  12.974  -0.000   0.000 -15.998   0.000
  0.000  -0.000  -0.000  -0.000  12.812   0.000   0.000 -15.782
 total augmentation occupancy for first ion, spin component:            1
  2.743   0.448   0.000  -0.431   0.000   0.000  -0.171   0.000
  0.448   0.127   0.000  -0.417   0.000   0.000  -0.075   0.000
  0.000   0.000   2.406  -0.000  -0.000   0.464  -0.000  -0.000
 -0.431  -0.417  -0.000   2.294  -0.000  -0.000   0.331  -0.000
  0.000   0.000  -0.000  -0.000   2.124  -0.000  -0.000   0.134
  0.000   0.000   0.464  -0.000  -0.000   0.089  -0.000  -0.000
 -0.171  -0.075  -0.000   0.331  -0.000  -0.000   0.052  -0.000
  0.000   0.000  -0.000  -0.000   0.134  -0.000  -0.000   0.008


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


    CHARGE:  cpu time      0.2233: real time      0.2238
    FORLOC:  cpu time      0.0205: real time      0.0205
    FORNL :  cpu time      0.0348: real time      0.0348
    STRESS:  cpu time      0.2144: real time      0.2144
    FORCOR:  cpu time      0.0736: real time      0.0736
    FORHAR:  cpu time      0.0178: real time      0.0178
    MIXING:  cpu time      0.1413: real time      0.1413
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.12978     0.12978     0.12978
  Ewald     -36.43711    84.00384    30.91130    -0.00000    -0.00000    -0.00000
  Hartree   146.41449   167.73195   158.64433    -0.00000     0.00000    -0.00000
  E(xc)     -36.42631   -35.93472   -36.12815    -0.00000     0.00000    -0.00000
  Local    -219.18311  -325.29986  -278.03773     0.00000     0.00000     0.00000
  n-local   -30.90322   -30.19736   -31.04472     0.00000     0.00000     0.00000
  augment     8.17548     5.78633     6.74275     0.00000     0.00000     0.00000
  Kinetic   168.17289   133.75665   148.69624     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05711    -0.02340    -0.08621    -0.00000    -0.00000     0.00000
  in kB      -0.05295    -0.02169    -0.07993    -0.00000    -0.00000     0.00000
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E-07 0.705E-06 -.630E+02   -.171E-06 -.106E-05 0.112E+03   0.759E-07 0.219E-06 -.492E+02   -.139E-08 -.172E-06 0.176E-01
   -.778E-07 -.713E+02 0.512E+02   0.848E-07 0.781E+02 -.561E+02   -.747E-08 -.673E+01 0.489E+01   -.140E-09 0.142E-03 0.124E-02
   -.795E-07 0.713E+02 0.512E+02   0.866E-07 -.781E+02 -.561E+02   -.763E-08 0.673E+01 0.489E+01   -.138E-09 -.142E-03 0.124E-02
 -----------------------------------------------------------------------------------------------
   -.619E-07 0.136E-06 0.394E+02   -.843E-17 -.142E-13 -.711E-14   0.608E-07 0.358E-07 -.394E+02   -.167E-08 -.172E-06 0.201E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29883        -0.000000     -0.000000     -0.031728
      6.00000      6.76665      5.70151         0.000000      0.019746      0.015864
      6.00000      5.23335      5.70151         0.000000     -0.019745      0.015864
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.001324


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23327928 eV

  energy  without entropy=      -14.23327928  energy(sigma->0) =      -14.23327928
 d Force = 0.1426250E-03[ 0.103E-03, 0.182E-03]  d Energy = 0.1389958E-03 0.363E-05
 d Force = 0.4074037E-02[ 0.447E-02, 0.368E-02]  d Ewald  = 0.4073977E-02 0.598E-07
 


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


    POTLOK:  cpu time      0.2282: real time      0.2282


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000139  1 .order   -0.000143   -0.000182   -0.000103
  (g-gl).g = 0.197E-03      g.g   = 0.204E-03  gl.gl    = 0.247E-02
 g(Force)  = 0.204E-03   g(Stress)= 0.000E+00 ortho     = 0.661E-05
 gamma     =   0.07983
 trial     =   0.88922
 opt step  =   2.05860  (harmonic =   2.05860) maximal distance =0.00289495
 next E    =   -14.233351   (d E  =  -0.00021)


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


      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.3799: real time      0.3800
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0161: real time      0.0161
     LOOP+:  cpu time      2.7499: real time      2.7524


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




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


    POTLOK:  cpu time      0.0990: real time      0.0990
    SETDIJ:  cpu time      0.0730: real time      0.0730
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1751: real time      0.1752
    MIXING:  cpu time      0.1384: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      0.5270: real time      0.5271

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5954282E-04  (-0.1117257E-02)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6918124 magnetization 

 Broyden mixing:
  rms(total) = 0.24844E-02    rms(broyden)= 0.24784E-02
  rms(prec ) = 0.27283E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.47150170
  -Hartree energ DENC   =      -472.76395097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02739837
  PAW double counting   =       545.06017457     -547.15604651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.33411975
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23333926 eV

  energy without entropy =      -14.23333926  energy(sigma->0) =      -14.23333926


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




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


    POTLOK:  cpu time      0.0971: real time      0.0972
    SETDIJ:  cpu time      0.0729: real time      0.0729
     EDDAV:  cpu time      0.0411: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1584: real time      0.1584
    MIXING:  cpu time      0.1398: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      0.5095: real time      0.5099

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1920257E-05  (-0.1287629E-04)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6915927 magnetization 

 Broyden mixing:
  rms(total) = 0.12487E-02    rms(broyden)= 0.12477E-02
  rms(prec ) = 0.14166E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0702
  1.0702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.47150170
  -Hartree energ DENC   =      -472.79485269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02924762
  PAW double counting   =       545.11043698     -547.20706744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30431068
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23334118 eV

  energy without entropy =      -14.23334118  energy(sigma->0) =      -14.23334118


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




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


    POTLOK:  cpu time      0.0978: real time      0.0979
    SETDIJ:  cpu time      0.0730: real time      0.0730
     EDDAV:  cpu time      0.0415: real time      0.0416
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1602: real time      0.1602
    MIXING:  cpu time      0.1410: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      0.5137: real time      0.5138

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1383818E-05  (-0.2502742E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6916544 magnetization 

 Broyden mixing:
  rms(total) = 0.72053E-03    rms(broyden)= 0.72050E-03
  rms(prec ) = 0.82899E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6806
  0.8952  2.4660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.47150170
  -Hartree energ DENC   =      -472.78912320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02901857
  PAW double counting   =       545.11533740     -547.21210231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30967529
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23333979 eV

  energy without entropy =      -14.23333979  energy(sigma->0) =      -14.23333979


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




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


    POTLOK:  cpu time      0.0966: real time      0.0966
    SETDIJ:  cpu time      0.0731: real time      0.0731
     EDDAV:  cpu time      0.0357: real time      0.0358
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2054: real time      0.2056

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2876028E-06  (-0.1805349E-06)
 number of electron       7.9999997 magnetization 
 augmentation part        0.6916544 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.47150170
  -Hartree energ DENC   =      -472.79087507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02923754
  PAW double counting   =       545.14881912     -547.24606309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30766361
  atomic energy  EATOM  =       457.33192828
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23334008 eV

  energy without entropy =      -14.23334008  energy(sigma->0) =      -14.23334008


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.5086       2 -44.5939       3 -44.5939
 
 
 
 E-fermi :  -6.9183     XC(G=0):  -0.3498     alpha+bet : -0.0753

 val. band max:       -7.1610128572   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9592159387   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2017969185
 Fermi energy:        -6.9182887356

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2402      2.00000
      2     -13.0349      2.00000
      3      -9.2177      2.00000
      4      -7.1610      2.00000
      5      -0.9592      0.00000
      6       0.2405      0.00000
      7       0.5137      0.00000
      8       0.7838      0.00000
      9       0.8275      0.00000
     10       0.9229      0.00000
     11       0.9823      0.00000
     12       1.4515      0.00000
     13       1.5276      0.00000
     14       1.7163      0.00000
     15       1.7937      0.00000
     16       1.8449      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 13.801 -16.919  -0.000   0.104  -0.000   0.000  -0.128   0.000
-16.919  20.773   0.000  -0.132   0.000  -0.000   0.163  -0.000
 -0.000   0.000 -10.558   0.000   0.000  13.085  -0.000  -0.000
  0.104  -0.132   0.000 -10.473   0.000  -0.000  12.972  -0.000
 -0.000   0.000   0.000   0.000 -10.351  -0.000  -0.000  12.811
  0.000  -0.000  13.085  -0.000  -0.000 -16.144   0.000   0.000
 -0.128   0.163  -0.000  12.972  -0.000   0.000 -15.995   0.000
  0.000  -0.000  -0.000  -0.000  12.811   0.000   0.000 -15.781
 total augmentation occupancy for first ion, spin component:            1
  2.744   0.448   0.000  -0.429   0.000   0.000  -0.171   0.000
  0.448   0.127   0.000  -0.416   0.000   0.000  -0.075   0.000
  0.000   0.000   2.408  -0.000  -0.000   0.465  -0.000  -0.000
 -0.429  -0.416  -0.000   2.293  -0.000  -0.000   0.329  -0.000
  0.000   0.000  -0.000  -0.000   2.125  -0.000  -0.000   0.134
  0.000   0.000   0.465  -0.000  -0.000   0.090  -0.000  -0.000
 -0.171  -0.075  -0.000   0.329  -0.000  -0.000   0.052  -0.000
  0.000   0.000  -0.000  -0.000   0.134  -0.000  -0.000   0.008


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


    CHARGE:  cpu time      0.2289: real time      0.2289
    FORLOC:  cpu time      0.0203: real time      0.0203
    FORNL :  cpu time      0.0348: real time      0.0348
    STRESS:  cpu time      0.2127: real time      0.2134
    FORCOR:  cpu time      0.0731: real time      0.0731
    FORHAR:  cpu time      0.0176: real time      0.0176
    MIXING:  cpu time      0.1419: real time      0.1419
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.12978     0.12978     0.12978
  Ewald     -36.43717    84.48567    30.42297    -0.00000    -0.00000    -0.00000
  Hartree   146.42072   167.83251   158.55088    -0.00000     0.00000    -0.00000
  E(xc)     -36.42657   -35.93274   -36.13081    -0.00000    -0.00000    -0.00000
  Local    -219.17706  -325.76503  -277.57526     0.00000     0.00000     0.00000
  n-local   -30.90724   -30.21065   -31.04176     0.00000     0.00000     0.00000
  augment     8.17730     5.78290     6.75248     0.00000     0.00000     0.00000
  Kinetic   168.16612   133.62651   148.82621     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05413    -0.05105    -0.06552    -0.00000    -0.00000    -0.00000
  in kB      -0.05019    -0.04734    -0.06075    -0.00000    -0.00000    -0.00000
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.115E-06 0.163E-05 -.627E+02   -.206E-06 -.312E-05 0.112E+03   0.906E-07 0.412E-06 -.491E+02   0.169E-09 0.836E-07 -.220E-02
   -.932E-07 -.715E+02 0.510E+02   0.102E-06 0.782E+02 -.559E+02   -.891E-08 -.675E+01 0.487E+01   0.251E-10 0.531E-03 -.292E-03
   -.951E-07 0.715E+02 0.510E+02   0.104E-06 -.782E+02 -.559E+02   -.908E-08 0.675E+01 0.487E+01   0.258E-10 -.531E-03 -.292E-03
 -----------------------------------------------------------------------------------------------
   -.730E-07 0.201E-07 0.394E+02   -.833E-17 -.284E-13 0.711E-14   0.726E-07 -.128E-06 -.393E+02   0.220E-09 0.845E-07 -.278E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.29733         0.000000     -0.000001     -0.000401
      6.00000      6.76830      5.70226        -0.000000      0.000127      0.000200
      6.00000      5.23170      5.70226        -0.000000     -0.000126      0.000201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000409


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23334008 eV

  energy  without entropy=      -14.23334008  energy(sigma->0) =      -14.23334008
 d Force = 0.6860230E-04[ 0.131E-05, 0.136E-03]  d Energy = 0.6079990E-04 0.780E-05
 d Force = 0.6551944E-02[ 0.723E-02, 0.587E-02]  d Ewald  = 0.6551816E-02 0.128E-06
 


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


    POTLOK:  cpu time      0.2103: real time      0.2107


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time      2.8300: real time      2.8360
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   609226. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8198. kBytes
   fftplans                                :     200616. kBytes
   grid                                    :     358473. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :      11930. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       29.672
                            User time (sec):       24.810
                          System time (sec):        4.862
                         Elapsed time (sec):       30.018
  
                   Maximum memory used (kb):     2208752.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2241089
                          Major page faults:            5
                 Voluntary context switches:         2353
