 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  14:54:56
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = H2 small OER teaching
   ENCUT = 520
   EDIFF = 1e-6
   EDIFFG = -.02
   PREC = Accurate
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   NSW = 1
   IBRION = 5
   ISIF = 2
   ISTART = 1
   ICHARG = 0
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LH5 = .FALSE.
   ISMEAR = 0
   SIGMA = .05
   ALGO = Normal
   NELM = 160
   ISPIN = 1
   NBANDS = 16
   NFREE = 2
   POTIM = .015

 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
 
 
 POSCAR: H
  positions in direct lattice
  velocities in cartesian coordinates


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


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.531-   2 0.75
   2  0.500  0.500  0.469-   1 0.75
 

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  0.531246220
     0.500000000  0.500000000  0.468753780

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

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

 
 
 KPOINTS: TeachingGammaCentred                    

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

 Generating k-lattice:

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

  Length of vectors
     0.083333333  0.083333333  0.083333333

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


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




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

 SYSTEM =  H2 small OER teaching                   
 POSCAR =  H                                       

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  22.31 22.31 22.31*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  400.0 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =     61    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     61    inner block; outer block 
   IBRION =      5    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0150    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.42E+48 mass=  -0.329E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00
  Ionic Valenz
   ZVAL   =   1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       2.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     864.00      5830.56
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.171885  0.324815  0.401975  0.029544
  Thomas-Fermi vector in A             =   0.884041
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 finite differences
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            15
 reciprocal scheme for non local part
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: TeachingGammaCentred                    
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: TeachingGammaCentred                    
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.53124622
   0.50000000  0.50000000  0.46875378
 
 position of ions in cartesian coordinates  (Angst):
   6.00000000  6.00000000  6.37495464
   6.00000000  6.00000000  5.62504536
 


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


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

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

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


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


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

   base                                    :      30000. kBytes
   nonl-proj                               :       3354. kBytes
   fftplans                                :     200616. kBytes
   grid                                    :     311299. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :      11928. kBytes
 
     INWAV:  cpu time      0.0096: real time      0.0096
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 45   NGZ = 45
  (NGX  =180   NGY  =180   NGZ  =180)
  gives a total of  91125 points

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


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


 Maximum index for augmentation-charges          1988 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0014: real time      0.0014


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




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


    POTLOK:  cpu time      0.1414: real time      0.1416
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.3119: real time      0.3121
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.2571: real time      0.2572
    MIXING:  cpu time      0.1761: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      0.9529: real time      0.9534

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6772450E+01  (-0.1896680E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418969 magnetization 

 Broyden mixing:
  rms(total) = 0.83152E-06    rms(broyden)= 0.83150E-06
  rms(prec ) = 0.10026E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.40249759
  -Hartree energ DENC   =       -28.76710725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30278155
  PAW double counting   =        23.33190690      -23.38330987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63879956
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244961 eV

  energy without entropy =       -6.77244961  energy(sigma->0) =       -6.77244961


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




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


    POTLOK:  cpu time      0.1115: real time      0.1116
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0604: real time      0.0604
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2373: real time      0.2374

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1406875E-10  (-0.5364598E-12)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0418969 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.40249759
  -Hartree energ DENC   =       -28.76711205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30278230
  PAW double counting   =        23.33192171      -23.38332472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63879548
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244961 eV

  energy without entropy =       -6.77244961  energy(sigma->0) =       -6.77244961


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6081       2 -41.6081
 
 
 
 E-fermi : -10.0745     XC(G=0):  -0.2214     alpha+bet : -0.0320

 val. band max:      -10.3193977385   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1095414079   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.2098563305
 Fermi energy:       -10.0744703295

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3194      2.00000
      2      -0.1095      0.00000
      3       0.2828      0.00000
      4       0.7232      0.00000
      5       0.7232      0.00000
      6       0.8892      0.00000
      7       0.9904      0.00000
      8       1.0001      0.00000
      9       1.3222      0.00000
     10       1.5967      0.00000
     11       1.5967      0.00000
     12       1.9576      0.00000
     13       2.0192      0.00000
     14       2.0338      0.00000
     15       2.0561      0.00000
     16       2.0624      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.037   0.000   0.009   0.000
 -4.037  -6.871   0.000   0.018   0.000
  0.000   0.000  -0.339   0.000   0.000
  0.009   0.018   0.000  -0.319   0.000
  0.000   0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.000  -0.372  -0.000
 -0.410   0.058   0.000   0.053   0.000
 -0.000   0.000   0.000   0.000   0.000
 -0.372   0.053   0.000   0.048   0.000
 -0.000   0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2263: real time      0.2263
    FORLOC:  cpu time      0.0140: real time      0.0140
    FORNL :  cpu time      0.0331: real time      0.0331
    STRESS:  cpu time      0.1699: real time      0.1699
    FORHAR:  cpu time      0.0199: real time      0.0199
    MIXING:  cpu time      0.1688: real time      0.1688
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.27479    -2.27479    16.95208    -0.00000     0.00000     0.00000
  Hartree     8.84009     8.84009    11.08694     0.00000     0.00000     0.00000
  E(xc)      -5.97874    -5.97874    -5.75871    -0.00000     0.00000     0.00000
  Local     -16.42251   -16.42251   -30.00176    -0.00000    -0.00000    -0.00000
  n-local    -5.35719    -5.35719    -6.30539     0.00000    -0.00000    -0.00000
  augment     0.27787     0.27787     0.20674    -0.00000     0.00000     0.00000
  Kinetic    20.88269    20.88269    13.77994    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02694    -0.02694    -0.03452    -0.00000     0.00000    -0.00000
  in kB      -0.02498    -0.02498    -0.03201    -0.00000     0.00000    -0.00000
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.304E-08 -.187E-08 -.205E+02   0.371E-08 0.242E-08 0.256E+02   -.770E-09 -.459E-09 -.506E+01   0.141E-09 -.384E-10 0.171E-05
   0.286E-08 0.205E-08 0.205E+02   -.371E-08 -.242E-08 -.256E+02   0.709E-09 0.523E-09 0.506E+01   0.123E-09 -.407E-10 -.171E-05
 -----------------------------------------------------------------------------------------------
   -.182E-09 0.178E-09 0.321E-09   0.138E-17 0.274E-18 0.000E+00   -.615E-10 0.644E-10 -.104E-09   0.263E-09 -.792E-10 -.257E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.37495         0.000000     -0.000000      0.000099
      6.00000      6.00000      5.62505        -0.000000      0.000000     -0.000099
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244961 eV

  energy  without entropy=       -6.77244961  energy(sigma->0) =       -6.77244961
 


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


    POTLOK:  cpu time      0.1901: real time      0.1900


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


 Finite differences:
   Step               POTIM =    1.4999999999999999E-002
   Degrees of freedom DOF   =             6
      MLFF:  cpu time      0.0005: real time      0.0010
    WAVPRE:  cpu time      0.0680: real time      0.0680
    FEWALD:  cpu time      0.0014: real time      0.0015
    ORTHCH:  cpu time      0.0128: real time      0.0128
     LOOP+:  cpu time      2.1940: real time      2.1960


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




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


    POTLOK:  cpu time      0.1058: real time      0.1059
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0601: real time      0.0601
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1952
    MIXING:  cpu time      0.1673: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      0.5932: real time      0.5935

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7024667E-05  (-0.7878539E-02)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418810 magnetization 

 Broyden mixing:
  rms(total) = 0.74762E-02    rms(broyden)= 0.74668E-02
  rms(prec ) = 0.84387E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76548144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30259784
  PAW double counting   =        23.33194092      -23.38334396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63641230
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245664 eV

  energy without entropy =       -6.77245664  energy(sigma->0) =       -6.77245664


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




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


    POTLOK:  cpu time      0.1059: real time      0.1060
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0806: real time      0.0806
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1960: real time      0.1961
    MIXING:  cpu time      0.1682: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      0.6166: real time      0.6168

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1223193E-04  (-0.2384738E-04)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418883 magnetization 

 Broyden mixing:
  rms(total) = 0.44380E-02    rms(broyden)= 0.44368E-02
  rms(prec ) = 0.49735E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4223
  2.4223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76442259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30243931
  PAW double counting   =        23.32813230      -23.37952049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63731523
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244440 eV

  energy without entropy =       -6.77244440  energy(sigma->0) =       -6.77244440


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




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


    POTLOK:  cpu time      0.1060: real time      0.1062
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0598: real time      0.0598
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1903: real time      0.1903
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.5917: real time      0.5919

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1195596E-05  (-0.4468092E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.21594E-03    rms(broyden)= 0.21484E-03
  rms(prec ) = 0.26913E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7833
  1.1088  2.4578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76439223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242518
  PAW double counting   =        23.32280179      -23.37418266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63733760
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244321 eV

  energy without entropy =       -6.77244321  energy(sigma->0) =       -6.77244321


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




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


    POTLOK:  cpu time      0.1078: real time      0.1079
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0807: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1994: real time      0.1995
    MIXING:  cpu time      0.1754: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      0.6285: real time      0.6287

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1062232E-05  (-0.1762882E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.10938E-03    rms(broyden)= 0.10929E-03
  rms(prec ) = 0.15615E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1810
  1.0122  2.4910  3.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76441094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242793
  PAW double counting   =        23.32245257      -23.37383359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63732254
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244427 eV

  energy without entropy =       -6.77244427  energy(sigma->0) =       -6.77244427


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




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


    POTLOK:  cpu time      0.1072: real time      0.1073
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0602: real time      0.0602
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1906: real time      0.1906
    MIXING:  cpu time      0.1767: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      0.5997: real time      0.5998

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2045328E-05  (-0.2217494E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.29717E-04    rms(broyden)= 0.29695E-04
  rms(prec ) = 0.46411E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8021
  2.9368  2.4436  1.0243  0.8038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76444005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30243227
  PAW double counting   =        23.32211370      -23.37349535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63729918
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244632 eV

  energy without entropy =       -6.77244632  energy(sigma->0) =       -6.77244632


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




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


    POTLOK:  cpu time      0.1080: real time      0.1081
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0805: real time      0.0806
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2537: real time      0.2538

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7619197E-06  (-0.8574901E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76442375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242964
  PAW double counting   =        23.32211051      -23.37349203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63731375
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244708 eV

  energy without entropy =       -6.77244708  energy(sigma->0) =       -6.77244708


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6072       2 -41.6071
 
 
 
 E-fermi : -10.0746     XC(G=0):  -0.2326     alpha+bet : -0.0320

 val. band max:      -10.3186568753   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1189755221   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1996813532
 Fermi energy:       -10.0745683699

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3187      2.00000
      2      -0.1190      0.00000
      3       0.2807      0.00000
      4       0.7187      0.00000
      5       0.7190      0.00000
      6       0.8811      0.00000
      7       0.9807      0.00000
      8       0.9877      0.00000
      9       1.3037      0.00000
     10       1.5830      0.00000
     11       1.5845      0.00000
     12       1.9165      0.00000
     13       1.9454      0.00000
     14       1.9913      0.00000
     15       2.0109      0.00000
     16       2.0207      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.037   0.000   0.009   0.000
 -4.037  -6.871   0.000   0.018   0.000
  0.000   0.000  -0.339   0.000   0.000
  0.009   0.018   0.000  -0.319   0.000
  0.000   0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.000  -0.372  -0.007
 -0.410   0.058  -0.000   0.053   0.001
  0.000  -0.000   0.000  -0.000  -0.000
 -0.372   0.053  -0.000   0.048   0.001
 -0.007   0.001  -0.000   0.001   0.000


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


    CHARGE:  cpu time      0.2399: real time      0.2400
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0332: real time      0.0332
    STRESS:  cpu time      0.1741: real time      0.1741
    FORHAR:  cpu time      0.0199: real time      0.0199
    MIXING:  cpu time      0.1787: real time      0.1787
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.26711    -2.27479    16.94056     0.00000     0.00000     0.38326
  Hartree     8.83993     8.83903    11.08542    -0.00000    -0.00000     0.04435
  E(xc)      -5.97826    -5.97834    -5.75838     0.00000     0.00000     0.00439
  Local     -16.42608   -16.42064   -29.99511     0.00000     0.00000    -0.26985
  n-local    -5.35667    -5.35629    -6.30362    -0.00000    -0.00000    -0.01894
  augment     0.27779     0.27782     0.20677    -0.00000    -0.00000    -0.00143
  Kinetic    20.87780    20.88063    13.78033     0.00000     0.00000    -0.14208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02695    -0.02694    -0.03839     0.00000     0.00000    -0.00030
  in kB      -0.02498    -0.02498    -0.03559     0.00000     0.00000    -0.00028
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.410E+00 0.116E-06 -.205E+02   0.511E+00 0.242E-08 0.256E+02   -.101E+00 0.487E-07 -.506E+01   0.701E-05 -.119E-06 -.233E-04
   0.410E+00 0.109E-06 0.205E+02   -.511E+00 -.242E-08 -.256E+02   0.101E+00 0.421E-07 0.506E+01   -.110E-04 -.122E-06 -.121E-04
 -----------------------------------------------------------------------------------------------
   -.230E-05 0.225E-06 0.503E-04   0.000E+00 0.274E-18 0.000E+00   0.123E-03 0.908E-07 0.780E-05   -.399E-05 -.241E-06 -.354E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.01500      6.00000      6.37495        -0.000054      0.000000     -0.005065
      6.00000      6.00000      5.62505         0.000054     -0.000000      0.005065
 -----------------------------------------------------------------------------------
    total drift:                                0.000117      0.000000      0.000023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244708 eV

  energy  without entropy=       -6.77244708  energy(sigma->0) =       -6.77244708
 d Force =-0.4025585E-06[-0.805E-06, 0.455E-12]  d Energy =-0.2533398E-05 0.213E-05
 d Force = 0.3835174E-02[ 0.767E-02, 0.557E-10]  d Ewald  = 0.3836326E-02-0.115E-05
 


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


    POTLOK:  cpu time      0.2019: real time      0.2019


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


 Finite differences progress:
  Degree of freedom:   1/  6
  Displacement:        1/  2
  Total:               1/ 12
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.1031: real time      0.1033
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0130: real time      0.0130
     LOOP+:  cpu time      4.3549: real time      4.3579


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




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


    POTLOK:  cpu time      0.1223: real time      0.1224
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0602: real time      0.0602
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2158: real time      0.2158
    MIXING:  cpu time      0.1724: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      0.6358: real time      0.6360

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2461986E-04  (-0.3146703E-01)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418623 magnetization 

 Broyden mixing:
  rms(total) = 0.14924E-01    rms(broyden)= 0.14905E-01
  rms(prec ) = 0.16847E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76289889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30230637
  PAW double counting   =        23.32211139      -23.37349272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63873939
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77247094 eV

  energy without entropy =       -6.77247094  energy(sigma->0) =       -6.77247094


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




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


    POTLOK:  cpu time      0.1056: real time      0.1057
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0804: real time      0.0805
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1907: real time      0.1908
    MIXING:  cpu time      0.1677: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time      0.6101: real time      0.6103

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3301720E-04  (-0.1001574E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418898 magnetization 

 Broyden mixing:
  rms(total) = 0.88907E-02    rms(broyden)= 0.88883E-02
  rms(prec ) = 0.99645E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4191
  2.4191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76125579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30203121
  PAW double counting   =        23.32324150      -23.37460194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.64009519
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243792 eV

  energy without entropy =       -6.77243792  energy(sigma->0) =       -6.77243792


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




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


    POTLOK:  cpu time      0.1057: real time      0.1058
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1867: real time      0.1867
    MIXING:  cpu time      0.1688: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      0.5864: real time      0.5864

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9560387E-05  (-0.1807631E-04)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418886 magnetization 

 Broyden mixing:
  rms(total) = 0.43729E-03    rms(broyden)= 0.43507E-03
  rms(prec ) = 0.54261E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7641
  1.0728  2.4554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76480357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30249602
  PAW double counting   =        23.32546203      -23.37684585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63697929
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242836 eV

  energy without entropy =       -6.77242836  energy(sigma->0) =       -6.77242836


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




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


    POTLOK:  cpu time      0.1070: real time      0.1072
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0802: real time      0.0802
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1865: real time      0.1866
    MIXING:  cpu time      0.1691: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time      0.6082: real time      0.6085

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4103566E-05  (-0.6996210E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418886 magnetization 

 Broyden mixing:
  rms(total) = 0.22404E-03    rms(broyden)= 0.22387E-03
  rms(prec ) = 0.31750E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1422
  1.0066  2.4997  2.9203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76470121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30247844
  PAW double counting   =        23.32403282      -23.37541579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63706902
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243246 eV

  energy without entropy =       -6.77243246  energy(sigma->0) =       -6.77243246


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




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


    POTLOK:  cpu time      0.1068: real time      0.1069
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0596: real time      0.0596
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1904: real time      0.1904
    MIXING:  cpu time      0.1709: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      0.5929: real time      0.5931

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7289580E-05  (-0.8954706E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418889 magnetization 

 Broyden mixing:
  rms(total) = 0.56191E-04    rms(broyden)= 0.56144E-04
  rms(prec ) = 0.91009E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8083
  2.8575  2.4231  1.0205  0.9321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76434825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242309
  PAW double counting   =        23.32162898      -23.37300946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63737641
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243975 eV

  energy without entropy =       -6.77243975  energy(sigma->0) =       -6.77243975


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




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


    POTLOK:  cpu time      0.1201: real time      0.1202
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0811: real time      0.0811
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1992: real time      0.1992
    MIXING:  cpu time      0.1791: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time      0.6447: real time      0.6448

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2469225E-05  (-0.4368065E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.28497E-04    rms(broyden)= 0.28493E-04
  rms(prec ) = 0.60067E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1021
  3.4909  2.5332  2.4917  0.9974  0.9974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76440890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30243076
  PAW double counting   =        23.32195385      -23.37333500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63732523
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244222 eV

  energy without entropy =       -6.77244222  energy(sigma->0) =       -6.77244222


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




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


    POTLOK:  cpu time      0.1072: real time      0.1072
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0806: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1950: real time      0.1951
    MIXING:  cpu time      0.2062: real time      0.2063
    --------------------------------------------
      LOOP:  cpu time      0.6544: real time      0.6547

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4914661E-05  (-0.2513056E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.14028E-04    rms(broyden)= 0.14027E-04
  rms(prec ) = 0.25057E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9919
  3.5577  2.6373  2.4565  0.9997  1.1501  1.1501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76443406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30243196
  PAW double counting   =        23.32226310      -23.37364491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63730552
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244714 eV

  energy without entropy =       -6.77244714  energy(sigma->0) =       -6.77244714


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




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


    POTLOK:  cpu time      0.1072: real time      0.1073
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0602: real time      0.0602
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2034: real time      0.2034
    MIXING:  cpu time      0.1818: real time      0.1819
    --------------------------------------------
      LOOP:  cpu time      0.6181: real time      0.6183

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1783374E-05  (-0.3219345E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.43273E-05    rms(broyden)= 0.43273E-05
  rms(prec ) = 0.10661E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2060
  4.7889  2.9504  2.3895  2.3895  1.0070  1.0070  0.9100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76439561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242547
  PAW double counting   =        23.32214856      -23.37353003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63733960
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244892 eV

  energy without entropy =       -6.77244892  energy(sigma->0) =       -6.77244892


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




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


    POTLOK:  cpu time      0.1077: real time      0.1078
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0807: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2537: real time      0.2538

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6579746E-06  (-0.7735110E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76437893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242272
  PAW double counting   =        23.32210436      -23.37348571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63735432
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244958 eV

  energy without entropy =       -6.77244958  energy(sigma->0) =       -6.77244958


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6073       2 -41.6072
 
 
 
 E-fermi : -10.0744     XC(G=0):  -0.2319     alpha+bet : -0.0320

 val. band max:      -10.3186771594   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1181455407   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.2005316187
 Fermi energy:       -10.0744463598

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3187      2.00000
      2      -0.1181      0.00000
      3       0.2809      0.00000
      4       0.7184      0.00000
      5       0.7189      0.00000
      6       0.8792      0.00000
      7       0.9820      0.00000
      8       0.9897      0.00000
      9       1.3044      0.00000
     10       1.5842      0.00000
     11       1.5845      0.00000
     12       1.9305      0.00000
     13       1.9467      0.00000
     14       1.9801      0.00000
     15       2.0106      0.00000
     16       2.0279      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.037  -0.000   0.009  -0.000
 -4.037  -6.871  -0.000   0.018  -0.000
 -0.000  -0.000  -0.339  -0.000  -0.000
  0.009   0.018  -0.000  -0.319  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.000  -0.372   0.007
 -0.410   0.058  -0.000   0.053  -0.001
  0.000  -0.000   0.000  -0.000   0.000
 -0.372   0.053  -0.000   0.048  -0.001
  0.007  -0.001   0.000  -0.001   0.000


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


    CHARGE:  cpu time      0.2626: real time      0.2625
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0331: real time      0.0331
    STRESS:  cpu time      0.1755: real time      0.1755
    FORHAR:  cpu time      0.0198: real time      0.0198
    MIXING:  cpu time      0.1840: real time      0.1841
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.26711    -2.27479    16.94056    -0.00000     0.00000    -0.38326
  Hartree     8.83993     8.83903    11.08542     0.00000     0.00000    -0.04433
  E(xc)      -5.97825    -5.97834    -5.75837     0.00000     0.00000    -0.00440
  Local     -16.42608   -16.42064   -29.99512    -0.00000    -0.00000     0.26983
  n-local    -5.35667    -5.35629    -6.30362     0.00000    -0.00000     0.01895
  augment     0.27779     0.27782     0.20677     0.00000    -0.00000     0.00143
  Kinetic    20.87780    20.88064    13.78034    -0.00000    -0.00000     0.14201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02693    -0.02693    -0.03838    -0.00000    -0.00000     0.00022
  in kB      -0.02497    -0.02497    -0.03559    -0.00000    -0.00000     0.00020
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.410E+00 -.493E-08 -.205E+02   -.511E+00 0.242E-08 0.256E+02   0.101E+00 -.161E-08 -.506E+01   -.185E-05 0.471E-08 -.179E-04
   -.410E+00 -.105E-08 0.205E+02   0.511E+00 -.242E-08 -.256E+02   -.101E+00 -.681E-09 0.506E+01   0.357E-06 0.458E-08 -.213E-04
 -----------------------------------------------------------------------------------------------
   -.340E-05 -.598E-08 0.466E-04   0.000E+00 0.274E-18 0.000E+00   -.106E-03 -.229E-08 0.827E-05   -.149E-05 0.928E-08 -.392E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.98500      6.00000      6.37495         0.000066      0.000000     -0.005068
      6.00000      6.00000      5.62505        -0.000066     -0.000000      0.005068
 -----------------------------------------------------------------------------------
    total drift:                               -0.000111      0.000000      0.000016


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244958 eV

  energy  without entropy=       -6.77244958  energy(sigma->0) =       -6.77244958
 d Force =-0.1847471E-06[-0.198E-05, 0.161E-05]  d Energy = 0.2498732E-05-0.268E-05
 d Force =-0.1111358E-09[ 0.153E-01,-0.153E-01]  d Ewald  =-0.1112710E-09 0.135E-12
 


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


    POTLOK:  cpu time      0.1921: real time      0.1922


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


 Finite differences progress:
  Degree of freedom:   1/  6
  Displacement:        2/  2
  Total:               2/ 12
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.0672: real time      0.0673
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0130: real time      0.0130
     LOOP+:  cpu time      6.2732: real time      6.2763


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




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


    POTLOK:  cpu time      0.1075: real time      0.1076
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0804: real time      0.0804
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1927: real time      0.1927
    MIXING:  cpu time      0.1674: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      0.6133: real time      0.6135

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1033195E-04  (-0.1574291E-01)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418727 magnetization 

 Broyden mixing:
  rms(total) = 0.10558E-01    rms(broyden)= 0.10545E-01
  rms(prec ) = 0.11921E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76364430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30236519
  PAW double counting   =        23.32213485      -23.37351630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63804098
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245925 eV

  energy without entropy =       -6.77245925  energy(sigma->0) =       -6.77245925


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




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


    POTLOK:  cpu time      0.1052: real time      0.1053
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1967: real time      0.1967
    MIXING:  cpu time      0.1680: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      0.5950: real time      0.5951

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1871199E-04  (-0.5185772E-04)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418896 magnetization 

 Broyden mixing:
  rms(total) = 0.62798E-02    rms(broyden)= 0.62781E-02
  rms(prec ) = 0.70369E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4157
  2.4157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76268266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30221007
  PAW double counting   =        23.32293799      -23.37430692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63884132
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244054 eV

  energy without entropy =       -6.77244054  energy(sigma->0) =       -6.77244054


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




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


    POTLOK:  cpu time      0.1056: real time      0.1056
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0800: real time      0.0800
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1976: real time      0.1977
    MIXING:  cpu time      0.1701: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      0.6186: real time      0.6189

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3053090E-05  (-0.8864999E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418887 magnetization 

 Broyden mixing:
  rms(total) = 0.31699E-03    rms(broyden)= 0.31542E-03
  rms(prec ) = 0.39074E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7692
  1.0808  2.4577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76468048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30247348
  PAW double counting   =        23.32404254      -23.37542556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63708976
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243749 eV

  energy without entropy =       -6.77243749  energy(sigma->0) =       -6.77243749


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




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


    POTLOK:  cpu time      0.1057: real time      0.1057
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1963: real time      0.1964
    MIXING:  cpu time      0.1716: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      0.5987: real time      0.5988

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2184548E-05  (-0.3610679E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418887 magnetization 

 Broyden mixing:
  rms(total) = 0.15648E-03    rms(broyden)= 0.15635E-03
  rms(prec ) = 0.22284E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1488
  1.0069  2.4997  2.9398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76459394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30245925
  PAW double counting   =        23.32318495      -23.37456736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63716487
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243967 eV

  energy without entropy =       -6.77243967  energy(sigma->0) =       -6.77243967


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




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


    POTLOK:  cpu time      0.1175: real time      0.1176
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0805: real time      0.0806
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2062: real time      0.2063
    MIXING:  cpu time      0.1796: real time      0.1796
    --------------------------------------------
      LOOP:  cpu time      0.6501: real time      0.6503

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4035141E-05  (-0.4378431E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418889 magnetization 

 Broyden mixing:
  rms(total) = 0.39326E-04    rms(broyden)= 0.39292E-04
  rms(prec ) = 0.64368E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8313
  2.8644  2.4130  0.9810  1.0669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76435285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242169
  PAW double counting   =        23.32182130      -23.37320206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63737407
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244371 eV

  energy without entropy =       -6.77244371  energy(sigma->0) =       -6.77244371


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




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


    POTLOK:  cpu time      0.1092: real time      0.1093
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0604: real time      0.0604
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2299: real time      0.2299
    MIXING:  cpu time      0.1927: real time      0.1929
    --------------------------------------------
      LOOP:  cpu time      0.6588: real time      0.6590

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1638618E-05  (-0.2652634E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.20269E-04    rms(broyden)= 0.20266E-04
  rms(prec ) = 0.42016E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1291
  3.5852  2.6044  2.4584  0.9986  0.9986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76439942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242773
  PAW double counting   =        23.32204201      -23.37342329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63733467
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244534 eV

  energy without entropy =       -6.77244534  energy(sigma->0) =       -6.77244534


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




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


    POTLOK:  cpu time      0.1092: real time      0.1092
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0810: real time      0.0810
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2044: real time      0.2045
    MIXING:  cpu time      0.1832: real time      0.1832
    --------------------------------------------
      LOOP:  cpu time      0.6433: real time      0.6434

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3010578E-05  (-0.1331467E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.84613E-05    rms(broyden)= 0.84611E-05
  rms(prec ) = 0.16424E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1557
  3.8547  2.7527  2.3558  1.9570  0.9971  1.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76441961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242925
  PAW double counting   =        23.32222390      -23.37360561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63731858
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244836 eV

  energy without entropy =       -6.77244836  energy(sigma->0) =       -6.77244836


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




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


    POTLOK:  cpu time      0.1099: real time      0.1099
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0817: real time      0.0818
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1964: real time      0.1965
    MIXING:  cpu time      0.1820: real time      0.1820
    --------------------------------------------
      LOOP:  cpu time      0.6359: real time      0.6361

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1226985E-05  (-0.2412271E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.40293E-05    rms(broyden)= 0.40293E-05
  rms(prec ) = 0.69442E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2439
  4.9635  3.0189  2.4285  2.4285  1.0061  1.0061  0.8561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76438181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242314
  PAW double counting   =        23.32210811      -23.37348948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63735184
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244958 eV

  energy without entropy =       -6.77244958  energy(sigma->0) =       -6.77244958


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




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


    POTLOK:  cpu time      0.1080: real time      0.1081
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0601: real time      0.0601
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2335: real time      0.2336

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2359195E-06  (-0.1661746E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76437864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242257
  PAW double counting   =        23.32210339      -23.37348474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63735470
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244982 eV

  energy without entropy =       -6.77244982  energy(sigma->0) =       -6.77244982


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6072       2 -41.6072
 
 
 
 E-fermi : -10.0745     XC(G=0):  -0.2286     alpha+bet : -0.0320

 val. band max:      -10.3186773496   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1153655903   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.2033117593
 Fermi energy:       -10.0744647763

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3187      2.00000
      2      -0.1154      0.00000
      3       0.2815      0.00000
      4       0.7187      0.00000
      5       0.7220      0.00000
      6       0.8819      0.00000
      7       0.9848      0.00000
      8       0.9923      0.00000
      9       1.3099      0.00000
     10       1.5854      0.00000
     11       1.5915      0.00000
     12       1.9390      0.00000
     13       1.9548      0.00000
     14       1.9753      0.00000
     15       2.0129      0.00000
     16       2.0270      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.037   0.000   0.009   0.000
 -4.037  -6.871   0.000   0.018   0.000
  0.000   0.000  -0.339   0.000   0.000
  0.009   0.018   0.000  -0.319   0.000
  0.000   0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.007  -0.372   0.000
 -0.410   0.058   0.001   0.053  -0.000
 -0.007   0.001   0.000   0.001  -0.000
 -0.372   0.053   0.001   0.048  -0.000
  0.000  -0.000  -0.000  -0.000   0.000


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


    CHARGE:  cpu time      0.2604: real time      0.2604
    FORLOC:  cpu time      0.0131: real time      0.0131
    FORNL :  cpu time      0.0332: real time      0.0332
    STRESS:  cpu time      0.1743: real time      0.1744
    FORHAR:  cpu time      0.0199: real time      0.0199
    MIXING:  cpu time      0.1841: real time      0.1841
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.27479    -2.26711    16.94056     0.00000     0.38326     0.00000
  Hartree     8.83903     8.83993    11.08542    -0.00000     0.04433    -0.00000
  E(xc)      -5.97834    -5.97825    -5.75837     0.00000     0.00440     0.00000
  Local     -16.42064   -16.42608   -29.99511     0.00000    -0.26983     0.00000
  n-local    -5.35629    -5.35667    -6.30362    -0.00000    -0.01895    -0.00000
  augment     0.27782     0.27779     0.20677    -0.00000    -0.00143     0.00000
  Kinetic    20.88064    20.87780    13.78033     0.00000    -0.14201     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02693    -0.02693    -0.03838     0.00000    -0.00022     0.00000
  in kB      -0.02497    -0.02497    -0.03559     0.00000    -0.00020     0.00000
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.888E-07 -.410E+00 -.205E+02   0.371E-08 0.511E+00 0.256E+02   -.463E-06 -.101E+00 -.506E+01   0.122E-05 0.124E-05 -.925E-05
   -.178E-06 0.410E+00 0.205E+02   -.371E-08 -.511E+00 -.256E+02   0.831E-07 0.101E+00 0.506E+01   0.941E-06 0.880E-06 -.119E-04
 -----------------------------------------------------------------------------------------------
   -.267E-06 0.104E-05 0.276E-04   0.138E-17 0.000E+00 0.000E+00   -.380E-06 0.107E-03 0.604E-05   0.216E-05 0.212E-05 -.212E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.01500      6.37495        -0.000000     -0.000067     -0.005067
      6.00000      6.00000      5.62505         0.000000      0.000067      0.005067
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000110      0.000012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244982 eV

  energy  without entropy=       -6.77244982  energy(sigma->0) =       -6.77244982
 d Force =-0.9184118E-08[-0.101E-05, 0.990E-06]  d Energy = 0.2406881E-06-0.250E-06
 d Force = 0.9185547E-10[ 0.767E-02,-0.767E-02]  d Ewald  = 0.9190870E-10-0.532E-13
 


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


    POTLOK:  cpu time      0.1910: real time      0.1910


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


 Finite differences progress:
  Degree of freedom:   2/  6
  Displacement:        1/  2
  Total:               3/ 12
      MLFF:  cpu time      0.0004: real time      0.0011
    WAVPRE:  cpu time      0.0688: real time      0.0689
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0131: real time      0.0131
     LOOP+:  cpu time      6.3012: real time      6.3045


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




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


    POTLOK:  cpu time      0.1064: real time      0.1064
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1962: real time      0.1966
    MIXING:  cpu time      0.1699: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      0.5986: real time      0.5991

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1717362E-04  (-0.3147019E-01)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418566 magnetization 

 Broyden mixing:
  rms(total) = 0.14946E-01    rms(broyden)= 0.14927E-01
  rms(prec ) = 0.16876E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76289949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30230639
  PAW double counting   =        23.32212511      -23.37350653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63873452
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246676 eV

  energy without entropy =       -6.77246676  energy(sigma->0) =       -6.77246676


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




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


    POTLOK:  cpu time      0.1092: real time      0.1092
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0807: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1929: real time      0.1929
    MIXING:  cpu time      0.1758: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      0.6253: real time      0.6253

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3078633E-04  (-0.1054064E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418902 magnetization 

 Broyden mixing:
  rms(total) = 0.88809E-02    rms(broyden)= 0.88785E-02
  rms(prec ) = 0.99518E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3987
  2.3987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76085065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30197247
  PAW double counting   =        23.32331797      -23.37467408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.64044397
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243597 eV

  energy without entropy =       -6.77243597  energy(sigma->0) =       -6.77243597


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




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


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0605: real time      0.0606
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1971: real time      0.1971
    MIXING:  cpu time      0.1765: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      0.6118: real time      0.6121

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8968747E-05  (-0.1770620E-04)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418886 magnetization 

 Broyden mixing:
  rms(total) = 0.48574E-03    rms(broyden)= 0.48371E-03
  rms(prec ) = 0.58823E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7584
  1.0599  2.4569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76488479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30251003
  PAW double counting   =        23.32587344      -23.37725767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63691031
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242700 eV

  energy without entropy =       -6.77242700  energy(sigma->0) =       -6.77242700


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




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


    POTLOK:  cpu time      0.1061: real time      0.1062
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0800: real time      0.0800
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1949: real time      0.1949
    MIXING:  cpu time      0.1751: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      0.6215: real time      0.6217

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4195334E-05  (-0.7749051E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418886 magnetization 

 Broyden mixing:
  rms(total) = 0.22578E-03    rms(broyden)= 0.22560E-03
  rms(prec ) = 0.32035E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1277
  1.0044  2.5084  2.8702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76476879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30248989
  PAW double counting   =        23.32425933      -23.37564268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63701124
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243120 eV

  energy without entropy =       -6.77243120  energy(sigma->0) =       -6.77243120


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




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


    POTLOK:  cpu time      0.1087: real time      0.1088
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0808: real time      0.0808
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1955: real time      0.1955
    MIXING:  cpu time      0.1783: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      0.6298: real time      0.6299

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7881721E-05  (-0.8912092E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418889 magnetization 

 Broyden mixing:
  rms(total) = 0.55536E-04    rms(broyden)= 0.55489E-04
  rms(prec ) = 0.92373E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8269
  2.8354  2.4031  0.9962  1.0728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76432619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242034
  PAW double counting   =        23.32157371      -23.37295394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63739530
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243908 eV

  energy without entropy =       -6.77243908  energy(sigma->0) =       -6.77243908


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




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


    POTLOK:  cpu time      0.1210: real time      0.1211
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0600: real time      0.0601
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1906: real time      0.1907
    MIXING:  cpu time      0.1807: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      0.6177: real time      0.6179

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2946432E-05  (-0.5781182E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418889 magnetization 

 Broyden mixing:
  rms(total) = 0.29224E-04    rms(broyden)= 0.29220E-04
  rms(prec ) = 0.60448E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1087
  3.5297  2.5604  2.4508  1.0013  1.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76441097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30243131
  PAW double counting   =        23.32196982      -23.37335098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63732349
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244202 eV

  energy without entropy =       -6.77244202  energy(sigma->0) =       -6.77244202


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




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


    POTLOK:  cpu time      0.1088: real time      0.1089
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0808: real time      0.0808
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2029: real time      0.2029
    MIXING:  cpu time      0.1819: real time      0.1820
    --------------------------------------------
      LOOP:  cpu time      0.6410: real time      0.6412

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4991179E-05  (-0.2408430E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.12287E-04    rms(broyden)= 0.12286E-04
  rms(prec ) = 0.24150E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1023
  3.6976  2.6933  2.3945  0.9971  1.0270  1.8045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76444182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30243321
  PAW double counting   =        23.32228116      -23.37366305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63729881
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244702 eV

  energy without entropy =       -6.77244702  energy(sigma->0) =       -6.77244702


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




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


    POTLOK:  cpu time      0.1097: real time      0.1099
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0602: real time      0.0602
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2291: real time      0.2291
    MIXING:  cpu time      0.1824: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time      0.6468: real time      0.6470

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2139224E-05  (-0.4682885E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.48553E-05    rms(broyden)= 0.48552E-05
  rms(prec ) = 0.96826E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2244
  4.8938  2.9870  2.4045  2.4045  1.0077  1.0077  0.8659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76438255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242349
  PAW double counting   =        23.32210665      -23.37348801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63735104
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244915 eV

  energy without entropy =       -6.77244915  energy(sigma->0) =       -6.77244915


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




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


    POTLOK:  cpu time      0.1094: real time      0.1094
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0808: real time      0.0808
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2557: real time      0.2557

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4323122E-06  (-0.3326193E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76437536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242223
  PAW double counting   =        23.32209351      -23.37347481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63735744
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244959 eV

  energy without entropy =       -6.77244959  energy(sigma->0) =       -6.77244959


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6073       2 -41.6072
 
 
 
 E-fermi : -10.0745     XC(G=0):  -0.2320     alpha+bet : -0.0320

 val. band max:      -10.3186787177   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1181971170   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.2004816007
 Fermi energy:       -10.0744661071

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3187      2.00000
      2      -0.1182      0.00000
      3       0.2809      0.00000
      4       0.7184      0.00000
      5       0.7189      0.00000
      6       0.8790      0.00000
      7       0.9819      0.00000
      8       0.9897      0.00000
      9       1.3043      0.00000
     10       1.5841      0.00000
     11       1.5843      0.00000
     12       1.9307      0.00000
     13       1.9466      0.00000
     14       1.9798      0.00000
     15       2.0105      0.00000
     16       2.0270      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.037  -0.000   0.009   0.000
 -4.037  -6.871  -0.000   0.018   0.000
 -0.000  -0.000  -0.339  -0.000  -0.000
  0.009   0.018  -0.000  -0.319   0.000
  0.000   0.000  -0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.007  -0.372   0.000
 -0.410   0.058  -0.001   0.053  -0.000
  0.007  -0.001   0.000  -0.001   0.000
 -0.372   0.053  -0.001   0.048  -0.000
  0.000  -0.000   0.000  -0.000   0.000


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


    CHARGE:  cpu time      0.2597: real time      0.2606
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0332: real time      0.0332
    STRESS:  cpu time      0.1720: real time      0.1720
    FORHAR:  cpu time      0.0198: real time      0.0198
    MIXING:  cpu time      0.1802: real time      0.1803
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.27479    -2.26711    16.94056    -0.00000    -0.38326     0.00000
  Hartree     8.83903     8.83993    11.08542     0.00000    -0.04433    -0.00000
  E(xc)      -5.97834    -5.97825    -5.75837    -0.00000    -0.00440     0.00000
  Local     -16.42064   -16.42608   -29.99512     0.00000     0.26983    -0.00000
  n-local    -5.35629    -5.35667    -6.30362     0.00000     0.01895    -0.00000
  augment     0.27782     0.27779     0.20677     0.00000     0.00143     0.00000
  Kinetic    20.88064    20.87780    13.78034    -0.00000     0.14201     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02692    -0.02693    -0.03838    -0.00000     0.00022     0.00000
  in kB      -0.02496    -0.02497    -0.03559    -0.00000     0.00020     0.00000
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.782E-07 0.410E+00 -.205E+02   0.371E-08 -.511E+00 0.256E+02   -.192E-07 0.101E+00 -.506E+01   0.942E-07 -.439E-05 -.142E-04
   -.759E-07 -.410E+00 0.205E+02   -.371E-08 0.511E+00 -.256E+02   -.217E-07 -.101E+00 0.506E+01   0.843E-07 -.291E-05 -.194E-04
 -----------------------------------------------------------------------------------------------
   -.154E-06 0.772E-06 0.422E-04   0.138E-17 0.000E+00 0.000E+00   -.409E-07 -.105E-03 0.770E-05   0.178E-06 -.730E-05 -.336E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      5.98500      6.37495         0.000000      0.000067     -0.005069
      6.00000      6.00000      5.62505        -0.000000     -0.000067      0.005069
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000112      0.000016


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244959 eV

  energy  without entropy=       -6.77244959  energy(sigma->0) =       -6.77244959
 d Force = 0.6054045E-08[-0.200E-05, 0.201E-05]  d Energy =-0.2311814E-06 0.237E-06
 d Force =-0.7246473E-10[ 0.153E-01,-0.153E-01]  d Ewald  =-0.7254997E-10 0.852E-13
 


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


    POTLOK:  cpu time      0.1888: real time      0.1888


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


 Finite differences progress:
  Degree of freedom:   2/  6
  Displacement:        2/  2
  Total:               4/ 12
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.0665: real time      0.0665
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0129: real time      0.0129
     LOOP+:  cpu time      6.2896: real time      6.2939


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




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


    POTLOK:  cpu time      0.1063: real time      0.1065
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1951: real time      0.1951
    MIXING:  cpu time      0.1690: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      0.5970: real time      0.5972

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3375884E-02  (-0.1711455E-01)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0409900 magnetization 

 Broyden mixing:
  rms(total) = 0.16005E-01    rms(broyden)= 0.15995E-01
  rms(prec ) = 0.18404E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.63818276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28692297
  PAW double counting   =        23.32213517      -23.37351663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.37235668
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76907327 eV

  energy without entropy =       -6.76907327  energy(sigma->0) =       -6.76907327


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




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


    POTLOK:  cpu time      0.1081: real time      0.1082
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0803: real time      0.0803
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1887: real time      0.1888
    MIXING:  cpu time      0.1689: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      0.6121: real time      0.6124

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2889733E-03  (-0.1029273E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0410398 magnetization 

 Broyden mixing:
  rms(total) = 0.92421E-02    rms(broyden)= 0.92410E-02
  rms(prec ) = 0.10533E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2583
  2.2583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.57299254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.27766624
  PAW double counting   =        22.90752730      -22.95798009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.42892986
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76878430 eV

  energy without entropy =       -6.76878430  energy(sigma->0) =       -6.76878430


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




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


    POTLOK:  cpu time      0.1075: real time      0.1075
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0598: real time      0.0598
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1982: real time      0.1983
    MIXING:  cpu time      0.1690: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      0.5998: real time      0.5999

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1080547E-03  (-0.5458035E-04)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411084 magnetization 

 Broyden mixing:
  rms(total) = 0.10478E-02    rms(broyden)= 0.10473E-02
  rms(prec ) = 0.12789E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5378
  0.8953  2.1803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49593038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26680122
  PAW double counting   =        22.38440109      -22.43371049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49616234
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76867624 eV

  energy without entropy =       -6.76867624  energy(sigma->0) =       -6.76867624


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




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


    POTLOK:  cpu time      0.1074: real time      0.1075
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0808: real time      0.0808
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2154: real time      0.2155
    MIXING:  cpu time      0.1741: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.6430: real time      0.6433

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3946606E-05  (-0.7483977E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411051 magnetization 

 Broyden mixing:
  rms(total) = 0.66230E-03    rms(broyden)= 0.66225E-03
  rms(prec ) = 0.80042E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8471
  1.0843  1.9594  2.4976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49883166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26726133
  PAW double counting   =        22.38750229      -22.43684111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49369569
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76868019 eV

  energy without entropy =       -6.76868019  energy(sigma->0) =       -6.76868019


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




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


    POTLOK:  cpu time      0.1078: real time      0.1079
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0602: real time      0.0602
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1968: real time      0.1968
    MIXING:  cpu time      0.1775: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      0.6078: real time      0.6079

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7449537E-05  (-0.4877192E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411055 magnetization 

 Broyden mixing:
  rms(total) = 0.15011E-03    rms(broyden)= 0.15008E-03
  rms(prec ) = 0.20616E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6483
  2.5087  2.0833  1.0006  1.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49770188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26721565
  PAW double counting   =        22.35641345      -22.40572472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49481479
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76868764 eV

  energy without entropy =       -6.76868764  energy(sigma->0) =       -6.76868764


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




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


    POTLOK:  cpu time      0.1095: real time      0.1096
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0806: real time      0.0806
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1983: real time      0.1984
    MIXING:  cpu time      0.1809: real time      0.1809
    --------------------------------------------
      LOOP:  cpu time      0.6343: real time      0.6346

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1993825E-05  (-0.1707776E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411048 magnetization 

 Broyden mixing:
  rms(total) = 0.10265E-03    rms(broyden)= 0.10265E-03
  rms(prec ) = 0.14690E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7060
  2.6326  0.9879  1.3158  1.5295  2.0644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49767568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26723993
  PAW double counting   =        22.35706669      -22.40638273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49486250
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76868963 eV

  energy without entropy =       -6.76868963  energy(sigma->0) =       -6.76868963


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




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


    POTLOK:  cpu time      0.1086: real time      0.1086
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0808: real time      0.0808
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2035: real time      0.2038
    MIXING:  cpu time      0.1808: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      0.6399: real time      0.6404

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2291928E-05  (-0.2081757E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411050 magnetization 

 Broyden mixing:
  rms(total) = 0.25829E-04    rms(broyden)= 0.25827E-04
  rms(prec ) = 0.63220E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9418
  3.8355  2.4884  1.8882  1.0110  1.2137  1.2137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49691291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26717146
  PAW double counting   =        22.35661955      -22.40593561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49555908
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76869192 eV

  energy without entropy =       -6.76869192  energy(sigma->0) =       -6.76869192


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




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


    POTLOK:  cpu time      0.1085: real time      0.1086
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1971: real time      0.1971
    MIXING:  cpu time      0.1821: real time      0.1821
    --------------------------------------------
      LOOP:  cpu time      0.6128: real time      0.6129

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1438071E-05  (-0.1512486E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411051 magnetization 

 Broyden mixing:
  rms(total) = 0.35410E-04    rms(broyden)= 0.35410E-04
  rms(prec ) = 0.48259E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0083
  3.8712  2.8632  2.3117  1.7417  1.0715  1.0715  1.1271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49623459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26712053
  PAW double counting   =        22.35806015      -22.40737935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49618476
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76869336 eV

  energy without entropy =       -6.76869336  energy(sigma->0) =       -6.76869336


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




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


    POTLOK:  cpu time      0.1077: real time      0.1078
    SETDIJ:  cpu time      0.0651: real time      0.0652
     EDDAV:  cpu time      0.0811: real time      0.0812
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2541: real time      0.2543

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7460494E-06  (-0.7758299E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411051 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49570284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26705783
  PAW double counting   =        22.35758462      -22.40690031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49665807
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76869411 eV

  energy without entropy =       -6.76869411  energy(sigma->0) =       -6.76869411


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5206       2 -41.5205
 
 
 
 E-fermi : -10.0053     XC(G=0):  -0.2257     alpha+bet : -0.0320

 val. band max:      -10.2483290367   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1143291131   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1339999236
 Fermi energy:       -10.0052723081

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2483      2.00000
      2      -0.1143      0.00000
      3       0.2363      0.00000
      4       0.7144      0.00000
      5       0.7145      0.00000
      6       0.8918      0.00000
      7       0.9765      0.00000
      8       1.0049      0.00000
      9       1.3128      0.00000
     10       1.5923      0.00000
     11       1.5926      0.00000
     12       1.9464      0.00000
     13       1.9493      0.00000
     14       1.9686      0.00000
     15       2.0120      0.00000
     16       2.0389      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036  -0.000   0.008   0.000
 -4.036  -6.869  -0.000   0.017   0.000
 -0.000  -0.000  -0.339  -0.000  -0.000
  0.008   0.017  -0.000  -0.321   0.000
  0.000   0.000  -0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.870  -0.410   0.000  -0.356  -0.000
 -0.410   0.059  -0.000   0.051   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.356   0.051  -0.000   0.044   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2391: real time      0.2391
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0332: real time      0.0332
    STRESS:  cpu time      0.1694: real time      0.1694
    FORHAR:  cpu time      0.0198: real time      0.0198
    MIXING:  cpu time      0.1781: real time      0.1781
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.27499    -2.27499    16.57632    -0.00000     0.00000     0.00000
  Hartree     8.73550     8.73550    11.02491     0.00000     0.00000     0.00000
  E(xc)      -5.93823    -5.93823    -5.71665     0.00000     0.00000    -0.00000
  Local     -16.23776   -16.23776   -29.87893    -0.00000    -0.00000    -0.00000
  n-local    -5.26904    -5.26904    -6.16892     0.00000    -0.00000    -0.00000
  augment     0.27184     0.27184     0.20720     0.00000    -0.00000    -0.00000
  Kinetic    20.68054    20.68054    13.54052    -0.00000    -0.00001    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02651    -0.02651    -0.40992    -0.00000    -0.00000    -0.00000
  in kB      -0.02458    -0.02458    -0.38007    -0.00000    -0.00000    -0.00000
  external pressure =       -0.14 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
 -----------------------------------------------------------------------------------------------
   0.127E-08 -.398E-05 -.202E+02   0.350E-08 0.228E-08 0.246E+02   0.695E-09 -.738E-05 -.486E+01   0.134E-08 0.137E-04 -.601E-04
   0.787E-08 -.877E-05 0.202E+02   -.350E-08 -.228E-08 -.246E+02   0.225E-08 -.268E-05 0.486E+01   0.898E-09 0.153E-04 -.198E-03
 -----------------------------------------------------------------------------------------------
   0.915E-08 -.128E-04 0.319E-03   0.139E-17 0.271E-18 0.000E+00   0.295E-08 -.101E-04 0.259E-05   0.224E-08 0.290E-04 -.258E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.38995        -0.000000     -0.000001     -0.492697
      6.00000      6.00000      5.62505         0.000000      0.000001      0.492697
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000006      0.000064


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76869411 eV

  energy  without entropy=       -6.76869411  energy(sigma->0) =       -6.76869411
 d Force =-0.3732747E-02[-0.739E-02,-0.750E-04]  d Energy =-0.3755478E-02 0.227E-04
 d Force = 0.3722774E+00[ 0.369E+00, 0.376E+00]  d Ewald  = 0.3723176E+00-0.402E-04
 


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


    POTLOK:  cpu time      0.1889: real time      0.1892


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


 Finite differences progress:
  Degree of freedom:   3/  6
  Displacement:        1/  2
  Total:               5/ 12
      MLFF:  cpu time      0.0005: real time      0.0038
    WAVPRE:  cpu time      0.0668: real time      0.0668
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0130: real time      0.0130
     LOOP+:  cpu time      6.2131: real time      6.2195


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




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


    POTLOK:  cpu time      0.1065: real time      0.1066
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0801: real time      0.0801
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1979: real time      0.1979
    MIXING:  cpu time      0.1673: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      0.6170: real time      0.6171

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1296652E-02  (-0.3792541E-01)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0429116 magnetization 

 Broyden mixing:
  rms(total) = 0.28570E-01    rms(broyden)= 0.28555E-01
  rms(prec ) = 0.32895E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -28.74610228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29806776
  PAW double counting   =        22.35761035      -22.40692689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.04625116
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76999001 eV

  energy without entropy =       -6.76999001  energy(sigma->0) =       -6.76999001


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




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


    POTLOK:  cpu time      0.1060: real time      0.1061
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0801: real time      0.0804
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1976: real time      0.1977
    MIXING:  cpu time      0.1711: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      0.6202: real time      0.6207

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1093670E-02  (-0.2728904E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0428752 magnetization 

 Broyden mixing:
  rms(total) = 0.16937E-01    rms(broyden)= 0.16936E-01
  rms(prec ) = 0.19384E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3316
  2.3316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -28.87702918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.31651018
  PAW double counting   =        23.21231310      -23.26351103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.93079162
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76889634 eV

  energy without entropy =       -6.76889634  energy(sigma->0) =       -6.76889634


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




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


    POTLOK:  cpu time      0.1308: real time      0.1309
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0600: real time      0.0600
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2170: real time      0.2170
    MIXING:  cpu time      0.1748: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      0.6479: real time      0.6482

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4963405E-03  (-0.2223875E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0427225 magnetization 

 Broyden mixing:
  rms(total) = 0.24006E-02    rms(broyden)= 0.24000E-02
  rms(prec ) = 0.29009E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5183
  0.8969  2.1396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -29.05072392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.34091287
  PAW double counting   =        24.35186048      -24.40563905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.77842260
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76840000 eV

  energy without entropy =       -6.76840000  energy(sigma->0) =       -6.76840000


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




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


    POTLOK:  cpu time      0.1064: real time      0.1065
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0808: real time      0.0808
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1963: real time      0.1963
    MIXING:  cpu time      0.1764: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      0.6251: real time      0.6251

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6727854E-06  (-0.3930108E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0427342 magnetization 

 Broyden mixing:
  rms(total) = 0.95158E-03    rms(broyden)= 0.95153E-03
  rms(prec ) = 0.11674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8234
  1.0780  2.4701  1.9222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -29.03609994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33873691
  PAW double counting   =        24.28611112      -24.33969610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.79106354
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76839933 eV

  energy without entropy =       -6.76839933  energy(sigma->0) =       -6.76839933


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




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


    POTLOK:  cpu time      0.1073: real time      0.1074
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0601: real time      0.0601
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2013: real time      0.2016
    MIXING:  cpu time      0.1777: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time      0.6117: real time      0.6121

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1252194E-04  (-0.1055248E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0427334 magnetization 

 Broyden mixing:
  rms(total) = 0.23416E-03    rms(broyden)= 0.23410E-03
  rms(prec ) = 0.33426E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5420
  2.4812  2.0122  1.0302  0.6442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -29.03976583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33900021
  PAW double counting   =        24.35702020      -24.41068153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.78759710
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76841185 eV

  energy without entropy =       -6.76841185  energy(sigma->0) =       -6.76841185


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




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


    POTLOK:  cpu time      0.1081: real time      0.1081
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0806: real time      0.0806
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2004: real time      0.2005
    MIXING:  cpu time      0.1794: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.6337: real time      0.6338

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4704618E-05  (-0.2834624E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0427345 magnetization 

 Broyden mixing:
  rms(total) = 0.18495E-03    rms(broyden)= 0.18494E-03
  rms(prec ) = 0.26479E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7321
  2.6892  0.9836  1.2341  2.1827  1.5710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -29.03963052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33891673
  PAW double counting   =        24.35417184      -24.40782048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.78766633
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76841656 eV

  energy without entropy =       -6.76841656  energy(sigma->0) =       -6.76841656


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




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


    POTLOK:  cpu time      0.1078: real time      0.1080
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0602: real time      0.0602
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1912: real time      0.1912
    MIXING:  cpu time      0.1806: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time      0.6050: real time      0.6052

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7567842E-05  (-0.5150548E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0427340 magnetization 

 Broyden mixing:
  rms(total) = 0.43675E-04    rms(broyden)= 0.43674E-04
  rms(prec ) = 0.10477E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9298
  3.8870  2.4297  1.9256  1.0323  1.1521  1.1521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -29.04143375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33906118
  PAW double counting   =        24.35527013      -24.40891855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.78601535
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76842413 eV

  energy without entropy =       -6.76842413  energy(sigma->0) =       -6.76842413


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




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


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0601: real time      0.0601
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1947: real time      0.1947
    MIXING:  cpu time      0.1807: real time      0.1809
    --------------------------------------------
      LOOP:  cpu time      0.6099: real time      0.6101

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5860738E-05  (-0.3480024E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0427336 magnetization 

 Broyden mixing:
  rms(total) = 0.67596E-04    rms(broyden)= 0.67595E-04
  rms(prec ) = 0.90305E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0724
  4.3481  2.9549  2.2482  1.8060  1.0156  1.0156  1.1184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -29.04293661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33918542
  PAW double counting   =        24.35289501      -24.40654073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.78464529
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76842999 eV

  energy without entropy =       -6.76842999  energy(sigma->0) =       -6.76842999


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




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


    POTLOK:  cpu time      0.1059: real time      0.1060
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1889
    MIXING:  cpu time      0.1785: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time      0.5981: real time      0.5983

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5348692E-05  (-0.2802712E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0427332 magnetization 

 Broyden mixing:
  rms(total) = 0.45232E-04    rms(broyden)= 0.45231E-04
  rms(prec ) = 0.56124E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3656
  5.8911  3.3984  2.4787  2.2382  1.7645  1.1746  0.9896  0.9896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -29.04361431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33925137
  PAW double counting   =        24.35197866      -24.40562656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.78403670
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76843534 eV

  energy without entropy =       -6.76843534  energy(sigma->0) =       -6.76843534


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




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


    POTLOK:  cpu time      0.1079: real time      0.1079
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0694: real time      0.0694
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1989: real time      0.1991
    MIXING:  cpu time      0.1804: real time      0.1804
    --------------------------------------------
      LOOP:  cpu time      0.6222: real time      0.6225

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2520496E-05  (-0.6810680E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0427332 magnetization 

 Broyden mixing:
  rms(total) = 0.52702E-05    rms(broyden)= 0.52701E-05
  rms(prec ) = 0.12487E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3643
  6.4484  3.8728  2.6448  2.1195  1.5344  1.5344  1.0045  1.0045  1.1157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -29.04341544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33920571
  PAW double counting   =        24.35272904      -24.40637624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.78419314
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76843786 eV

  energy without entropy =       -6.76843786  energy(sigma->0) =       -6.76843786


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




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


    POTLOK:  cpu time      0.1185: real time      0.1185
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0598: real time      0.0598
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2434: real time      0.2434

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7489159E-06  (-0.8332535E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0427332 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -29.04338806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33919834
  PAW double counting   =        24.35312782      -24.40677536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.78421356
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76843860 eV

  energy without entropy =       -6.76843860  energy(sigma->0) =       -6.76843860


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.7056       2 -41.7057
 
 
 
 E-fermi : -10.1458     XC(G=0):  -0.2306     alpha+bet : -0.0320

 val. band max:      -10.3921067816   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1147574768   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.2773493049
 Fermi energy:       -10.1458127333

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3921      2.00000
      2      -0.1148      0.00000
      3       0.3265      0.00000
      4       0.7315      0.00000
      5       0.7315      0.00000
      6       0.8539      0.00000
      7       0.9833      0.00000
      8       0.9999      0.00000
      9       1.3060      0.00000
     10       1.5776      0.00000
     11       1.5777      0.00000
     12       1.9602      0.00000
     13       1.9602      0.00000
     14       1.9778      0.00000
     15       2.0300      0.00000
     16       2.0588      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.343  -4.038  -0.000   0.010   0.000
 -4.038  -6.874  -0.000   0.019   0.000
 -0.000  -0.000  -0.338  -0.000   0.000
  0.010   0.019  -0.000  -0.317   0.000
  0.000   0.000   0.000   0.000  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.926  -0.407   0.000  -0.389  -0.000
 -0.407   0.057  -0.000   0.054   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.389   0.054  -0.000   0.052   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2498: real time      0.2498
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0331: real time      0.0331
    STRESS:  cpu time      0.1695: real time      0.1696
    FORHAR:  cpu time      0.0198: real time      0.0198
    MIXING:  cpu time      0.1828: real time      0.1829
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.27460    -2.27460    17.34322     0.00000     0.00000     0.00000
  Hartree     8.94656     8.94656    11.15028    -0.00000     0.00000     0.00000
  E(xc)      -6.02009    -6.02009    -5.80166    -0.00000     0.00000     0.00000
  Local     -16.61056   -16.61056   -30.12184     0.00000    -0.00000    -0.00000
  n-local    -5.44872    -5.44872    -6.44788     0.00000    -0.00000    -0.00000
  augment     0.28435     0.28435     0.20609     0.00000    -0.00000     0.00000
  Kinetic    21.09013    21.09013    14.02952     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02728    -0.02728     0.36337     0.00000    -0.00000     0.00000
  in kB      -0.02530    -0.02530     0.33691     0.00000    -0.00000     0.00000
  external pressure =        0.10 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
 -----------------------------------------------------------------------------------------------
   -.269E-08 0.340E-08 -.208E+02   0.394E-08 0.257E-08 0.266E+02   -.610E-09 0.368E-08 -.527E+01   -.455E-09 0.432E-07 0.173E-04
   0.344E-08 -.585E-08 0.208E+02   -.394E-08 -.257E-08 -.266E+02   0.920E-09 -.876E-08 0.527E+01   -.525E-09 0.635E-08 0.106E-04
 -----------------------------------------------------------------------------------------------
   0.755E-09 -.246E-08 -.266E-04   0.138E-17 0.273E-18 0.000E+00   0.310E-09 -.508E-08 0.222E-03   -.980E-09 0.496E-07 0.279E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.35995         0.000000      0.000000      0.543352
      6.00000      6.00000      5.62505        -0.000000     -0.000000     -0.543352
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000224


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76843860 eV

  energy  without entropy=       -6.76843860  energy(sigma->0) =       -6.76843860
 d Force =-0.7598179E-03[-0.163E-01, 0.148E-01]  d Energy =-0.2555040E-03-0.504E-03
 d Force =-0.7683027E+00[-0.799E+00,-0.738E+00]  d Ewald  =-0.7676875E+00-0.615E-03
 


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


    POTLOK:  cpu time      0.1896: real time      0.1896


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


 Finite differences progress:
  Degree of freedom:   3/  6
  Displacement:        2/  2
  Total:               6/ 12
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.0684: real time      0.0684
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0132: real time      0.0132
     LOOP+:  cpu time      7.4679: real time      7.4719


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




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


    POTLOK:  cpu time      0.1079: real time      0.1080
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0808: real time      0.0809
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1969: real time      0.1971
    MIXING:  cpu time      0.1731: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      0.6241: real time      0.6244

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4437375E-02  (-0.1764271E-01)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0417654 magnetization 

 Broyden mixing:
  rms(total) = 0.16824E-01    rms(broyden)= 0.16813E-01
  rms(prec ) = 0.19303E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.91442743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32330200
  PAW double counting   =        24.35273220      -24.40637928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.50634501
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77287523 eV

  energy without entropy =       -6.77287523  energy(sigma->0) =       -6.77287523


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




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


    POTLOK:  cpu time      0.1078: real time      0.1079
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0602: real time      0.0602
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1907: real time      0.1907
    MIXING:  cpu time      0.1741: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.5986: real time      0.5986

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3267358E-03  (-0.1010896E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418186 magnetization 

 Broyden mixing:
  rms(total) = 0.96122E-02    rms(broyden)= 0.96110E-02
  rms(prec ) = 0.10934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2536
  2.2536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.84559648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.31355893
  PAW double counting   =        23.90956553      -23.96219162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.56612715
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77254849 eV

  energy without entropy =       -6.77254849  energy(sigma->0) =       -6.77254849


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




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


    POTLOK:  cpu time      0.1095: real time      0.1097
    SETDIJ:  cpu time      0.0672: real time      0.0673
     EDDAV:  cpu time      0.0810: real time      0.0810
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2243: real time      0.2244
    MIXING:  cpu time      0.1755: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time      0.6576: real time      0.6579

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1174179E-03  (-0.5694730E-04)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418917 magnetization 

 Broyden mixing:
  rms(total) = 0.10544E-02    rms(broyden)= 0.10538E-02
  rms(prec ) = 0.12751E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5485
  0.9279  2.1691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76431353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30209777
  PAW double counting   =        23.35105375      -23.40242964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63708172
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243108 eV

  energy without entropy =       -6.77243108  energy(sigma->0) =       -6.77243108


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




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


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1949: real time      0.1950
    MIXING:  cpu time      0.1768: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time      0.6065: real time      0.6067

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4333297E-05  (-0.6889930E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418886 magnetization 

 Broyden mixing:
  rms(total) = 0.65262E-03    rms(broyden)= 0.65257E-03
  rms(prec ) = 0.78054E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8779
  1.0736  2.0132  2.5469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76753616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30260805
  PAW double counting   =        23.35439219      -23.40580025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63434153
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243541 eV

  energy without entropy =       -6.77243541  energy(sigma->0) =       -6.77243541


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




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


    POTLOK:  cpu time      0.1083: real time      0.1084
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0807: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1949: real time      0.1949
    MIXING:  cpu time      0.1778: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      0.6269: real time      0.6270

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7871127E-05  (-0.4400027E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.14549E-03    rms(broyden)= 0.14547E-03
  rms(prec ) = 0.20150E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6643
  2.4741  2.0825  1.0502  1.0502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76640653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30256992
  PAW double counting   =        23.32024771      -23.37162334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63547333
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244328 eV

  energy without entropy =       -6.77244328  energy(sigma->0) =       -6.77244328


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




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


    POTLOK:  cpu time      0.1078: real time      0.1079
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0596: real time      0.0596
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1888: real time      0.1891
    MIXING:  cpu time      0.1741: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.5957: real time      0.5960

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2069858E-05  (-0.1697596E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418883 magnetization 

 Broyden mixing:
  rms(total) = 0.76106E-04    rms(broyden)= 0.76103E-04
  rms(prec ) = 0.12373E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7430
  2.6446  0.9890  1.1989  2.0839  1.7985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76627378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30257756
  PAW double counting   =        23.32216784      -23.37354893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63561034
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244535 eV

  energy without entropy =       -6.77244535  energy(sigma->0) =       -6.77244535


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




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


    POTLOK:  cpu time      0.1064: real time      0.1064
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0803: real time      0.0803
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1997: real time      0.1997
    MIXING:  cpu time      0.1753: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      0.6270: real time      0.6271

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2342603E-05  (-0.2031419E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418885 magnetization 

 Broyden mixing:
  rms(total) = 0.32133E-04    rms(broyden)= 0.32131E-04
  rms(prec ) = 0.65280E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9636
  3.8044  2.5049  1.8922  1.0065  1.2867  1.2867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76540582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30249902
  PAW double counting   =        23.32114775      -23.37252806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63640289
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244769 eV

  energy without entropy =       -6.77244769  energy(sigma->0) =       -6.77244769


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




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


    POTLOK:  cpu time      0.1062: real time      0.1064
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0801: real time      0.0801
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1995: real time      0.1995
    MIXING:  cpu time      0.1768: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time      0.6278: real time      0.6280

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1324050E-05  (-0.1374905E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418886 magnetization 

 Broyden mixing:
  rms(total) = 0.24479E-04    rms(broyden)= 0.24478E-04
  rms(prec ) = 0.37790E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9629
  3.9649  2.5732  2.2180  1.7617  1.0236  1.0236  1.1755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76470156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30244385
  PAW double counting   =        23.32236541      -23.37374833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63705068
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244902 eV

  energy without entropy =       -6.77244902  energy(sigma->0) =       -6.77244902


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




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


    POTLOK:  cpu time      0.1061: real time      0.1062
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0595: real time      0.0595
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2309: real time      0.2310

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6029022E-06  (-0.5121816E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418886 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76426097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30239230
  PAW double counting   =        23.32174619      -23.37312597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63744346
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244962 eV

  energy without entropy =       -6.77244962  energy(sigma->0) =       -6.77244962


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6074       2 -41.6072
 
 
 
 E-fermi : -10.0742     XC(G=0):  -0.2231     alpha+bet : -0.0320

 val. band max:      -10.3187217296   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1129727403   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.2057489893
 Fermi energy:       -10.0741954960

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3187      2.00000
      2      -0.1130      0.00000
      3       0.2783      0.00000
      4       0.7199      0.00000
      5       0.7199      0.00000
      6       0.8915      0.00000
      7       0.9785      0.00000
      8       1.0068      0.00000
      9       1.3267      0.00000
     10       1.5960      0.00000
     11       1.5964      0.00000
     12       1.9480      0.00000
     13       1.9517      0.00000
     14       1.9722      0.00000
     15       2.0134      0.00000
     16       2.0428      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.037   0.000   0.009  -0.000
 -4.037  -6.871   0.000   0.018  -0.000
  0.000   0.000  -0.339   0.000  -0.000
  0.009   0.018   0.000  -0.319  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.000  -0.372   0.007
 -0.410   0.058   0.000   0.053  -0.001
 -0.000   0.000   0.000   0.000  -0.000
 -0.372   0.053   0.000   0.048  -0.001
  0.007  -0.001  -0.000  -0.001   0.000


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


    CHARGE:  cpu time      0.2298: real time      0.2302
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0331: real time      0.0331
    STRESS:  cpu time      0.1711: real time      0.1711
    FORHAR:  cpu time      0.0199: real time      0.0199
    MIXING:  cpu time      0.1828: real time      0.1828
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.26711    -2.27479    16.94056    -0.00000     0.00000    -0.38326
  Hartree     8.83994     8.83904    11.08543     0.00000     0.00000    -0.04433
  E(xc)      -5.97821    -5.97830    -5.75834    -0.00000    -0.00000    -0.00440
  Local     -16.42608   -16.42064   -29.99513    -0.00000    -0.00000     0.26983
  n-local    -5.35668    -5.35630    -6.30363     0.00000    -0.00000     0.01895
  augment     0.27780     0.27782     0.20678     0.00000     0.00000     0.00143
  Kinetic    20.87783    20.88067    13.78036    -0.00000    -0.00000     0.14201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02687    -0.02686    -0.03835    -0.00000     0.00000     0.00022
  in kB      -0.02491    -0.02491    -0.03556    -0.00000     0.00000     0.00021
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.410E+00 0.289E-07 -.205E+02   -.511E+00 0.242E-08 0.256E+02   0.101E+00 0.112E-07 -.506E+01   0.145E-04 -.511E-07 -.253E-04
   -.410E+00 0.346E-07 0.205E+02   0.511E+00 -.242E-08 -.256E+02   -.101E+00 0.135E-07 0.506E+01   0.191E-04 -.508E-07 -.146E-03
 -----------------------------------------------------------------------------------------------
   -.193E-04 0.635E-07 0.225E-03   0.000E+00 0.274E-18 0.000E+00   0.988E-04 0.247E-07 0.209E-04   0.336E-04 -.102E-06 -.171E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.37495         0.000066     -0.000000     -0.005085
      6.01500      6.00000      5.62505        -0.000066      0.000000      0.005085
 -----------------------------------------------------------------------------------
    total drift:                                0.000113     -0.000000      0.000075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244962 eV

  energy  without entropy=       -6.77244962  energy(sigma->0) =       -6.77244962
 d Force = 0.4036507E-02[-0.773E-04, 0.815E-02]  d Energy = 0.4011016E-02 0.255E-04
 d Force = 0.3953336E+00[ 0.391E+00, 0.400E+00]  d Ewald  = 0.3953699E+00-0.363E-04
 


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


    POTLOK:  cpu time      0.1915: real time      0.1916


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


 Finite differences progress:
  Degree of freedom:   4/  6
  Displacement:        1/  2
  Total:               7/ 12
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.0683: real time      0.0683
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0130: real time      0.0130
     LOOP+:  cpu time      6.2124: real time      6.2159


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




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


    POTLOK:  cpu time      0.1085: real time      0.1087
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0806: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2011: real time      0.2011
    MIXING:  cpu time      0.1738: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6295: real time      0.6298

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1727654E-04  (-0.3146736E-01)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418586 magnetization 

 Broyden mixing:
  rms(total) = 0.14944E-01    rms(broyden)= 0.14925E-01
  rms(prec ) = 0.16876E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76283308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30229319
  PAW double counting   =        23.32207622      -23.37345706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63878785
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246629 eV

  energy without entropy =       -6.77246629  energy(sigma->0) =       -6.77246629


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




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


    POTLOK:  cpu time      0.1083: real time      0.1084
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0805: real time      0.0805
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2020: real time      0.2020
    MIXING:  cpu time      0.1745: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      0.6310: real time      0.6313

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3057821E-04  (-0.1061804E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418906 magnetization 

 Broyden mixing:
  rms(total) = 0.88885E-02    rms(broyden)= 0.88860E-02
  rms(prec ) = 0.99604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4034
  2.4034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76110957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30200820
  PAW double counting   =        23.32358434      -23.37494170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.64021929
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243572 eV

  energy without entropy =       -6.77243572  energy(sigma->0) =       -6.77243572


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




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


    POTLOK:  cpu time      0.1079: real time      0.1079
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0600: real time      0.0600
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1965: real time      0.1965
    MIXING:  cpu time      0.1754: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      0.6056: real time      0.6057

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8987690E-05  (-0.1800770E-04)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418884 magnetization 

 Broyden mixing:
  rms(total) = 0.47276E-03    rms(broyden)= 0.47068E-03
  rms(prec ) = 0.57642E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7563
  1.0579  2.4547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76501394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30252575
  PAW double counting   =        23.32571971      -23.37710469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63679585
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242673 eV

  energy without entropy =       -6.77242673  energy(sigma->0) =       -6.77242673


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




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


    POTLOK:  cpu time      0.1096: real time      0.1096
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0807: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1968: real time      0.1969
    MIXING:  cpu time      0.1764: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      0.6293: real time      0.6295

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4279775E-05  (-0.7521651E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418885 magnetization 

 Broyden mixing:
  rms(total) = 0.22738E-03    rms(broyden)= 0.22720E-03
  rms(prec ) = 0.32244E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1154
  1.0033  2.5087  2.8341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76482497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30249513
  PAW double counting   =        23.32411073      -23.37549432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63695988
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243101 eV

  energy without entropy =       -6.77243101  energy(sigma->0) =       -6.77243101


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




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


    POTLOK:  cpu time      0.1095: real time      0.1096
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0601: real time      0.0601
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2065: real time      0.2065
    MIXING:  cpu time      0.1745: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      0.6164: real time      0.6165

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7946590E-05  (-0.8819061E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418889 magnetization 

 Broyden mixing:
  rms(total) = 0.54820E-04    rms(broyden)= 0.54772E-04
  rms(prec ) = 0.92754E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8142
  2.8252  2.4079  1.0045  1.0193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76433689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30241961
  PAW double counting   =        23.32160642      -23.37298654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63738386
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243895 eV

  energy without entropy =       -6.77243895  energy(sigma->0) =       -6.77243895


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




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


    POTLOK:  cpu time      0.1071: real time      0.1074
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0803: real time      0.0803
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2064: real time      0.2064
    MIXING:  cpu time      0.1754: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      0.6358: real time      0.6362

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2800186E-05  (-0.5117816E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418889 magnetization 

 Broyden mixing:
  rms(total) = 0.28930E-04    rms(broyden)= 0.28926E-04
  rms(prec ) = 0.61828E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1026
  3.5175  2.5319  2.4602  1.0017  1.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76441647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30243016
  PAW double counting   =        23.32194418      -23.37332520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63731671
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244175 eV

  energy without entropy =       -6.77244175  energy(sigma->0) =       -6.77244175


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




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


    POTLOK:  cpu time      0.1065: real time      0.1065
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0802: real time      0.0802
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2005: real time      0.2009
    MIXING:  cpu time      0.1753: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      0.6277: real time      0.6281

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5230075E-05  (-0.2564651E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.13104E-04    rms(broyden)= 0.13103E-04
  rms(prec ) = 0.25060E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0397
  3.6236  2.6361  2.4372  0.9959  1.0602  1.4850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76445605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30243400
  PAW double counting   =        23.32227473      -23.37365666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63728530
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244698 eV

  energy without entropy =       -6.77244698  energy(sigma->0) =       -6.77244698


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




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


    POTLOK:  cpu time      0.1185: real time      0.1186
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0596: real time      0.0596
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2016: real time      0.2016
    MIXING:  cpu time      0.1769: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time      0.6218: real time      0.6219

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2056278E-05  (-0.4163962E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.43262E-05    rms(broyden)= 0.43262E-05
  rms(prec ) = 0.10172E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2197
  4.8672  2.9734  2.3970  2.3970  1.0066  1.0066  0.8901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76439744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242490
  PAW double counting   =        23.32212311      -23.37350453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63733737
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244904 eV

  energy without entropy =       -6.77244904  energy(sigma->0) =       -6.77244904


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




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


    POTLOK:  cpu time      0.1076: real time      0.1076
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0807: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2533: real time      0.2535

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5582720E-06  (-0.5563408E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76438071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242240
  PAW double counting   =        23.32209016      -23.37347146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63735229
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244960 eV

  energy without entropy =       -6.77244960  energy(sigma->0) =       -6.77244960


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6072       2 -41.6073
 
 
 
 E-fermi : -10.0744     XC(G=0):  -0.2316     alpha+bet : -0.0320

 val. band max:      -10.3186761433   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1180200583   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.2006560850
 Fermi energy:       -10.0744372147

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3187      2.00000
      2      -0.1180      0.00000
      3       0.2807      0.00000
      4       0.7184      0.00000
      5       0.7189      0.00000
      6       0.8810      0.00000
      7       0.9818      0.00000
      8       0.9895      0.00000
      9       1.3054      0.00000
     10       1.5848      0.00000
     11       1.5851      0.00000
     12       1.9309      0.00000
     13       1.9465      0.00000
     14       1.9797      0.00000
     15       2.0112      0.00000
     16       2.0283      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.037   0.000   0.009   0.000
 -4.037  -6.871   0.000   0.018   0.000
  0.000   0.000  -0.339   0.000   0.000
  0.009   0.018   0.000  -0.319   0.000
  0.000   0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.000  -0.372  -0.007
 -0.410   0.058   0.000   0.053   0.001
 -0.000   0.000   0.000   0.000   0.000
 -0.372   0.053   0.000   0.048   0.001
 -0.007   0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.2649: real time      0.2650
    FORLOC:  cpu time      0.0130: real time      0.0130
    FORNL :  cpu time      0.0334: real time      0.0334
    STRESS:  cpu time      0.1761: real time      0.1761
    FORHAR:  cpu time      0.0199: real time      0.0199
    MIXING:  cpu time      0.1847: real time      0.1847
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.26711    -2.27479    16.94056     0.00000     0.00000     0.38326
  Hartree     8.83993     8.83903    11.08542    -0.00000     0.00000     0.04433
  E(xc)      -5.97825    -5.97834    -5.75837    -0.00000     0.00000     0.00440
  Local     -16.42608   -16.42064   -29.99512    -0.00000    -0.00000    -0.26983
  n-local    -5.35667    -5.35629    -6.30362     0.00000    -0.00000    -0.01895
  augment     0.27779     0.27782     0.20677     0.00000    -0.00000    -0.00143
  Kinetic    20.87780    20.88064    13.78033     0.00000    -0.00000    -0.14201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02693    -0.02693    -0.03838     0.00000    -0.00000    -0.00022
  in kB      -0.02497    -0.02496    -0.03559     0.00000    -0.00000    -0.00020
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.410E+00 -.152E-08 -.205E+02   0.511E+00 0.242E-08 0.256E+02   -.101E+00 -.353E-09 -.506E+01   -.154E-05 -.616E-09 0.224E-04
   0.410E+00 0.235E-08 0.205E+02   -.511E+00 -.242E-08 -.256E+02   0.101E+00 0.597E-09 0.506E+01   -.310E-05 -.618E-09 0.171E-04
 -----------------------------------------------------------------------------------------------
   -.110E-05 0.828E-09 -.480E-04   0.000E+00 0.274E-18 0.000E+00   -.106E-03 0.243E-09 -.843E-05   -.464E-05 -.123E-08 0.395E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.37495        -0.000067      0.000000     -0.005068
      5.98500      6.00000      5.62505         0.000067     -0.000000      0.005068
 -----------------------------------------------------------------------------------
    total drift:                               -0.000111     -0.000000     -0.000017


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244960 eV

  energy  without entropy=       -6.77244960  energy(sigma->0) =       -6.77244960
 d Force =-0.1574722E-07[-0.200E-05, 0.197E-05]  d Energy =-0.2108940E-07 0.534E-08
 d Force = 0.1111358E-09[ 0.153E-01,-0.153E-01]  d Ewald  = 0.1112710E-09-0.135E-12
 


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


    POTLOK:  cpu time      0.1926: real time      0.1933


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


 Finite differences progress:
  Degree of freedom:   4/  6
  Displacement:        2/  2
  Total:               8/ 12
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.0681: real time      0.0681
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0132: real time      0.0132
     LOOP+:  cpu time      6.3085: real time      6.3128


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




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


    POTLOK:  cpu time      0.1091: real time      0.1092
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0807: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2009: real time      0.2009
    MIXING:  cpu time      0.1736: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      0.6294: real time      0.6295

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1017164E-04  (-0.1574277E-01)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418726 magnetization 

 Broyden mixing:
  rms(total) = 0.10558E-01    rms(broyden)= 0.10545E-01
  rms(prec ) = 0.11921E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76364657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30236519
  PAW double counting   =        23.32213302      -23.37351447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63803868
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77245921 eV

  energy without entropy =       -6.77245921  energy(sigma->0) =       -6.77245921


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




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


    POTLOK:  cpu time      0.1077: real time      0.1078
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0600: real time      0.0601
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2036: real time      0.2037
    MIXING:  cpu time      0.1760: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time      0.6137: real time      0.6140

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1867035E-04  (-0.5188741E-04)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418896 magnetization 

 Broyden mixing:
  rms(total) = 0.62801E-02    rms(broyden)= 0.62783E-02
  rms(prec ) = 0.70372E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4157
  2.4157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76267715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30220898
  PAW double counting   =        23.32292132      -23.37429019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63884580
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244054 eV

  energy without entropy =       -6.77244054  energy(sigma->0) =       -6.77244054


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




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


    POTLOK:  cpu time      0.1091: real time      0.1092
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0807: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2176: real time      0.2176
    MIXING:  cpu time      0.1948: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time      0.6684: real time      0.6686

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3059360E-05  (-0.8878656E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418887 magnetization 

 Broyden mixing:
  rms(total) = 0.31670E-03    rms(broyden)= 0.31513E-03
  rms(prec ) = 0.39050E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7690
  1.0805  2.4575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76467818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30247297
  PAW double counting   =        23.32402756      -23.37541057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63709155
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243748 eV

  energy without entropy =       -6.77243748  energy(sigma->0) =       -6.77243748


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




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


    POTLOK:  cpu time      0.1098: real time      0.1098
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0604: real time      0.0604
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2040: real time      0.2040
    MIXING:  cpu time      0.1766: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      0.6163: real time      0.6165

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2184220E-05  (-0.3598020E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418887 magnetization 

 Broyden mixing:
  rms(total) = 0.15653E-03    rms(broyden)= 0.15640E-03
  rms(prec ) = 0.22291E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1473
  1.0068  2.4998  2.9354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76459216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30245884
  PAW double counting   =        23.32317475      -23.37455716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63716624
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243967 eV

  energy without entropy =       -6.77243967  energy(sigma->0) =       -6.77243967


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




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


    POTLOK:  cpu time      0.1073: real time      0.1074
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0807: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1979: real time      0.1988
    MIXING:  cpu time      0.1736: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      0.6252: real time      0.6262

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4033630E-05  (-0.4365104E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418889 magnetization 

 Broyden mixing:
  rms(total) = 0.39146E-04    rms(broyden)= 0.39112E-04
  rms(prec ) = 0.64284E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8317
  2.8646  2.4127  0.9814  1.0681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76435606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242204
  PAW double counting   =        23.32182922      -23.37320999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63737120
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244370 eV

  energy without entropy =       -6.77244370  energy(sigma->0) =       -6.77244370


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




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


    POTLOK:  cpu time      0.1054: real time      0.1055
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0595: real time      0.0595
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1980: real time      0.1980
    MIXING:  cpu time      0.1742: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time      0.6025: real time      0.6026

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1643797E-05  (-0.2668099E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.20270E-04    rms(broyden)= 0.20267E-04
  rms(prec ) = 0.42003E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1296
  3.5875  2.6052  2.4579  0.9987  0.9987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76440091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242784
  PAW double counting   =        23.32204328      -23.37342455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63733329
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244534 eV

  energy without entropy =       -6.77244534  energy(sigma->0) =       -6.77244534


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




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


    POTLOK:  cpu time      0.1063: real time      0.1064
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0802: real time      0.0802
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1914: real time      0.1915
    MIXING:  cpu time      0.1752: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      0.6184: real time      0.6187

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3012553E-05  (-0.1331505E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.84128E-05    rms(broyden)= 0.84125E-05
  rms(prec ) = 0.16384E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1591
  3.8653  2.7580  2.3577  1.9594  0.9975  1.0165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76441944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242916
  PAW double counting   =        23.32222110      -23.37360280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63731866
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244836 eV

  energy without entropy =       -6.77244836  energy(sigma->0) =       -6.77244836


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




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


    POTLOK:  cpu time      0.1063: real time      0.1063
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0803: real time      0.0803
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1916: real time      0.1917
    MIXING:  cpu time      0.1768: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time      0.6202: real time      0.6204

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1227805E-05  (-0.2417451E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.40141E-05    rms(broyden)= 0.40141E-05
  rms(prec ) = 0.69190E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2449
  4.9676  3.0206  2.4295  2.4295  1.0059  1.0059  0.8555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76438250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242320
  PAW double counting   =        23.32210913      -23.37349050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63735121
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244959 eV

  energy without entropy =       -6.77244959  energy(sigma->0) =       -6.77244959


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




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


    POTLOK:  cpu time      0.1073: real time      0.1073
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0602: real time      0.0602
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2329: real time      0.2330

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2349155E-06  (-0.1642633E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76437922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242263
  PAW double counting   =        23.32210410      -23.37348545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63735417
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244982 eV

  energy without entropy =       -6.77244982  energy(sigma->0) =       -6.77244982


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6072       2 -41.6072
 
 
 
 E-fermi : -10.0745     XC(G=0):  -0.2285     alpha+bet : -0.0320

 val. band max:      -10.3186770855   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1153145579   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.2033625276
 Fermi energy:       -10.0744627389

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3187      2.00000
      2      -0.1153      0.00000
      3       0.2815      0.00000
      4       0.7187      0.00000
      5       0.7221      0.00000
      6       0.8821      0.00000
      7       0.9848      0.00000
      8       0.9923      0.00000
      9       1.3100      0.00000
     10       1.5855      0.00000
     11       1.5917      0.00000
     12       1.9390      0.00000
     13       1.9549      0.00000
     14       1.9754      0.00000
     15       2.0130      0.00000
     16       2.0271      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.037  -0.000   0.009   0.000
 -4.037  -6.871  -0.000   0.018   0.000
 -0.000  -0.000  -0.339  -0.000  -0.000
  0.009   0.018  -0.000  -0.319   0.000
  0.000   0.000  -0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410   0.007  -0.372   0.000
 -0.410   0.058  -0.001   0.053  -0.000
  0.007  -0.001   0.000  -0.001   0.000
 -0.372   0.053  -0.001   0.048  -0.000
  0.000  -0.000   0.000  -0.000   0.000


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


    CHARGE:  cpu time      0.2337: real time      0.2337
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      0.0331: real time      0.0332
    STRESS:  cpu time      0.1759: real time      0.1759
    FORHAR:  cpu time      0.0199: real time      0.0199
    MIXING:  cpu time      0.1854: real time      0.1855
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.27479    -2.26711    16.94056    -0.00000    -0.38326     0.00000
  Hartree     8.83903     8.83993    11.08542    -0.00000    -0.04433     0.00000
  E(xc)      -5.97834    -5.97825    -5.75837     0.00000    -0.00440    -0.00000
  Local     -16.42064   -16.42608   -29.99511     0.00000     0.26983    -0.00000
  n-local    -5.35629    -5.35667    -6.30362    -0.00000     0.01895     0.00000
  augment     0.27782     0.27779     0.20677    -0.00000     0.00143    -0.00000
  Kinetic    20.88064    20.87780    13.78033     0.00000     0.14201    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02693    -0.02693    -0.03838     0.00000     0.00022    -0.00000
  in kB      -0.02497    -0.02497    -0.03559     0.00000     0.00020    -0.00000
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.148E-06 0.410E+00 -.205E+02   0.371E-08 -.511E+00 0.256E+02   0.980E-07 0.101E+00 -.506E+01   0.903E-06 0.856E-06 0.118E-04
   -.605E-07 -.410E+00 0.205E+02   -.371E-08 0.511E+00 -.256E+02   -.448E-06 -.101E+00 0.506E+01   0.116E-05 0.119E-05 0.935E-05
 -----------------------------------------------------------------------------------------------
   -.209E-06 0.106E-05 -.275E-04   0.138E-17 0.000E+00 0.000E+00   -.350E-06 0.107E-03 -.604E-05   0.206E-05 0.204E-05 0.212E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.37495         0.000000      0.000067     -0.005067
      6.00000      6.01500      5.62505        -0.000000     -0.000067      0.005067
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000110     -0.000012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244982 eV

  energy  without entropy=       -6.77244982  energy(sigma->0) =       -6.77244982
 d Force =-0.5016875E-08[-0.101E-05, 0.999E-06]  d Energy = 0.2205825E-06-0.226E-06
 d Force =-0.9185547E-10[ 0.767E-02,-0.767E-02]  d Ewald  =-0.9191226E-10 0.568E-13
 


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


    POTLOK:  cpu time      0.1908: real time      0.1908


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


 Finite differences progress:
  Degree of freedom:   5/  6
  Displacement:        1/  2
  Total:               9/ 12
      MLFF:  cpu time      0.0004: real time      0.0009
    WAVPRE:  cpu time      0.0675: real time      0.0675
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0130: real time      0.0130
     LOOP+:  cpu time      6.2571: real time      6.2612


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




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


    POTLOK:  cpu time      0.1083: real time      0.1084
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0600: real time      0.0600
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1927: real time      0.1927
    MIXING:  cpu time      0.1750: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time      0.6028: real time      0.6030

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1716501E-04  (-0.3147019E-01)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418566 magnetization 

 Broyden mixing:
  rms(total) = 0.14946E-01    rms(broyden)= 0.14927E-01
  rms(prec ) = 0.16876E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76289946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30230636
  PAW double counting   =        23.32212451      -23.37350593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63873453
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77246675 eV

  energy without entropy =       -6.77246675  energy(sigma->0) =       -6.77246675


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




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


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0807: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1930: real time      0.1930
    MIXING:  cpu time      0.1744: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      0.6237: real time      0.6239

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3077887E-04  (-0.1054089E-03)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418902 magnetization 

 Broyden mixing:
  rms(total) = 0.88809E-02    rms(broyden)= 0.88785E-02
  rms(prec ) = 0.99518E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3987
  2.3987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76084715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30197195
  PAW double counting   =        23.32330704      -23.37466315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.64044695
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243597 eV

  energy without entropy =       -6.77243597  energy(sigma->0) =       -6.77243597


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




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


    POTLOK:  cpu time      0.1098: real time      0.1098
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0600: real time      0.0600
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1984: real time      0.1986
    MIXING:  cpu time      0.1753: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      0.6090: real time      0.6092

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8969545E-05  (-0.1770636E-04)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418886 magnetization 

 Broyden mixing:
  rms(total) = 0.48574E-03    rms(broyden)= 0.48372E-03
  rms(prec ) = 0.58824E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7584
  1.0599  2.4569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76488312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30250980
  PAW double counting   =        23.32587251      -23.37725672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63691175
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77242700 eV

  energy without entropy =       -6.77242700  energy(sigma->0) =       -6.77242700


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




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


    POTLOK:  cpu time      0.1078: real time      0.1079
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0807: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1919: real time      0.1919
    MIXING:  cpu time      0.1705: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      0.6161: real time      0.6162

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4195123E-05  (-0.7747606E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418886 magnetization 

 Broyden mixing:
  rms(total) = 0.22576E-03    rms(broyden)= 0.22559E-03
  rms(prec ) = 0.32034E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1277
  1.0044  2.5084  2.8704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76476790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30248976
  PAW double counting   =        23.32425924      -23.37564258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63701201
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243120 eV

  energy without entropy =       -6.77243120  energy(sigma->0) =       -6.77243120


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




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


    POTLOK:  cpu time      0.1060: real time      0.1061
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0801: real time      0.0802
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1916: real time      0.1916
    MIXING:  cpu time      0.1738: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      0.6165: real time      0.6168

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7881459E-05  (-0.8912840E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418889 magnetization 

 Broyden mixing:
  rms(total) = 0.55536E-04    rms(broyden)= 0.55489E-04
  rms(prec ) = 0.92369E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8270
  2.8356  2.4031  0.9961  1.0730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76432637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242037
  PAW double counting   =        23.32157402      -23.37295425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63739514
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77243908 eV

  energy without entropy =       -6.77243908  energy(sigma->0) =       -6.77243908


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




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


    POTLOK:  cpu time      0.1061: real time      0.1062
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1913: real time      0.1913
    MIXING:  cpu time      0.1739: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      0.5973: real time      0.5975

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2947420E-05  (-0.5784106E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418889 magnetization 

 Broyden mixing:
  rms(total) = 0.29228E-04    rms(broyden)= 0.29224E-04
  rms(prec ) = 0.60441E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1088
  3.5297  2.5606  2.4509  1.0013  1.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76441103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30243131
  PAW double counting   =        23.32196999      -23.37335115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63732344
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244203 eV

  energy without entropy =       -6.77244203  energy(sigma->0) =       -6.77244203


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




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


    POTLOK:  cpu time      0.1184: real time      0.1185
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0801: real time      0.0801
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2023: real time      0.2024
    MIXING:  cpu time      0.1776: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time      0.6441: real time      0.6442

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4990352E-05  (-0.2407723E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.12288E-04    rms(broyden)= 0.12287E-04
  rms(prec ) = 0.24148E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1023
  3.6974  2.6933  2.3942  0.9971  1.0269  1.8049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76444176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30243320
  PAW double counting   =        23.32228107      -23.37366297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63729886
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244702 eV

  energy without entropy =       -6.77244702  energy(sigma->0) =       -6.77244702


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




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


    POTLOK:  cpu time      0.1069: real time      0.1070
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0596: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2045: real time      0.2046
    MIXING:  cpu time      0.1787: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time      0.6158: real time      0.6160

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2138863E-05  (-0.4680690E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Broyden mixing:
  rms(total) = 0.48607E-05    rms(broyden)= 0.48607E-05
  rms(prec ) = 0.96852E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2244
  4.8937  2.9868  2.4046  2.4046  1.0077  1.0077  0.8658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76438256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242349
  PAW double counting   =        23.32210662      -23.37348797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63735102
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244915 eV

  energy without entropy =       -6.77244915  energy(sigma->0) =       -6.77244915


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




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


    POTLOK:  cpu time      0.1071: real time      0.1072
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0809: real time      0.0809
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2532: real time      0.2533

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4320686E-06  (-0.3322569E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0418888 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.39866126
  -Hartree energ DENC   =       -28.76437541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30242223
  PAW double counting   =        23.32209357      -23.37347487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.63735740
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77244959 eV

  energy without entropy =       -6.77244959  energy(sigma->0) =       -6.77244959


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6072       2 -41.6073
 
 
 
 E-fermi : -10.0745     XC(G=0):  -0.2320     alpha+bet : -0.0320

 val. band max:      -10.3186786990   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1181970647   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.2004816343
 Fermi energy:       -10.0744661536

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3187      2.00000
      2      -0.1182      0.00000
      3       0.2809      0.00000
      4       0.7184      0.00000
      5       0.7189      0.00000
      6       0.8790      0.00000
      7       0.9819      0.00000
      8       0.9897      0.00000
      9       1.3043      0.00000
     10       1.5841      0.00000
     11       1.5843      0.00000
     12       1.9307      0.00000
     13       1.9466      0.00000
     14       1.9798      0.00000
     15       2.0105      0.00000
     16       2.0270      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.037   0.000   0.009   0.000
 -4.037  -6.871   0.000   0.018   0.000
  0.000   0.000  -0.339   0.000   0.000
  0.009   0.018   0.000  -0.319   0.000
  0.000   0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.900  -0.410  -0.007  -0.372   0.000
 -0.410   0.058   0.001   0.053  -0.000
 -0.007   0.001   0.000   0.001  -0.000
 -0.372   0.053   0.001   0.048  -0.000
  0.000  -0.000  -0.000  -0.000   0.000


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


    CHARGE:  cpu time      0.2452: real time      0.2453
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0332: real time      0.0332
    STRESS:  cpu time      0.1742: real time      0.1743
    FORHAR:  cpu time      0.0199: real time      0.0199
    MIXING:  cpu time      0.1843: real time      0.1843
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.27479    -2.26711    16.94056     0.00000     0.38326     0.00000
  Hartree     8.83903     8.83993    11.08542     0.00000     0.04433     0.00000
  E(xc)      -5.97834    -5.97825    -5.75837    -0.00000     0.00440    -0.00000
  Local     -16.42064   -16.42608   -29.99512     0.00000    -0.26983    -0.00000
  n-local    -5.35629    -5.35667    -6.30362     0.00000    -0.01895    -0.00000
  augment     0.27782     0.27779     0.20677     0.00000    -0.00143     0.00000
  Kinetic    20.88064    20.87780    13.78034    -0.00000    -0.14201    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02692    -0.02693    -0.03838    -0.00000    -0.00022    -0.00000
  in kB      -0.02496    -0.02497    -0.03559    -0.00000    -0.00020    -0.00000
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.806E-07 -.410E+00 -.205E+02   0.371E-08 0.511E+00 0.256E+02   -.228E-07 -.101E+00 -.506E+01   0.827E-07 -.289E-05 0.194E-04
   -.710E-07 0.410E+00 0.205E+02   -.371E-08 -.511E+00 -.256E+02   -.174E-07 0.101E+00 0.506E+01   0.925E-07 -.437E-05 0.142E-04
 -----------------------------------------------------------------------------------------------
   -.152E-06 0.739E-06 -.422E-04   0.138E-17 0.000E+00 0.000E+00   -.401E-07 -.105E-03 -.770E-05   0.175E-06 -.725E-05 0.336E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.37495        -0.000000     -0.000067     -0.005068
      6.00000      5.98500      5.62505         0.000000      0.000067      0.005068
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000112     -0.000016


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77244959 eV

  energy  without entropy=       -6.77244959  energy(sigma->0) =       -6.77244959
 d Force = 0.6364079E-08[-0.200E-05, 0.201E-05]  d Energy =-0.2330392E-06 0.239E-06
 d Force = 0.7246473E-10[ 0.153E-01,-0.153E-01]  d Ewald  = 0.7254997E-10-0.852E-13
 


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


    POTLOK:  cpu time      0.1906: real time      0.1906


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


 Finite differences progress:
  Degree of freedom:   5/  6
  Displacement:        2/  2
  Total:              10/ 12
      MLFF:  cpu time      0.0004: real time      0.0010
    WAVPRE:  cpu time      0.0683: real time      0.0683
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0131: real time      0.0131
     LOOP+:  cpu time      6.2122: real time      6.2154


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0600: real time      0.0600
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1983: real time      0.1986
    MIXING:  cpu time      0.1727: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      0.6065: real time      0.6068

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3598284E-02  (-0.1750230E-01)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0428300 magnetization 

 Broyden mixing:
  rms(total) = 0.16450E-01    rms(broyden)= 0.16438E-01
  rms(prec ) = 0.18860E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -28.89118824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.31813931
  PAW double counting   =        23.32213515      -23.37351660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.91803269
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76885087 eV

  energy without entropy =       -6.76885087  energy(sigma->0) =       -6.76885087


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




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


    POTLOK:  cpu time      0.1075: real time      0.1076
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0809: real time      0.0809
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1982: real time      0.1982
    MIXING:  cpu time      0.1758: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      0.6289: real time      0.6290

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3002510E-03  (-0.1002408E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0428057 magnetization 

 Broyden mixing:
  rms(total) = 0.97927E-02    rms(broyden)= 0.97914E-02
  rms(prec ) = 0.11148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3615
  2.3615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -28.95845543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32763539
  PAW double counting   =        23.76174514      -23.81411346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.85897447
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76855062 eV

  energy without entropy =       -6.76855062  energy(sigma->0) =       -6.76855062


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




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


    POTLOK:  cpu time      0.1080: real time      0.1081
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0603: real time      0.0603
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2002: real time      0.2002
    MIXING:  cpu time      0.1750: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      0.6102: real time      0.6104

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1293638E-03  (-0.6403778E-04)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0427274 magnetization 

 Broyden mixing:
  rms(total) = 0.12951E-02    rms(broyden)= 0.12946E-02
  rms(prec ) = 0.15664E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5395
  0.8673  2.2117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -29.04793352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.34018465
  PAW double counting   =        24.35554831      -24.40926977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.78056314
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76842126 eV

  energy without entropy =       -6.76842126  energy(sigma->0) =       -6.76842126


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




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


    POTLOK:  cpu time      0.1064: real time      0.1065
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0810: real time      0.0810
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2530: real time      0.2531

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2826084E-06  (-0.9939474E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0427274 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.79403117
  -Hartree energ DENC   =       -29.04138900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33920429
  PAW double counting   =        24.32823658      -24.38187366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.78621196
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76842154 eV

  energy without entropy =       -6.76842154  energy(sigma->0) =       -6.76842154


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.7044       2 -41.7091
 
 
 
 E-fermi : -10.1486     XC(G=0):  -0.2773     alpha+bet : -0.0320

 val. band max:      -10.3931059779   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1647451707   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.2283608072
 Fermi energy:       -10.1486237303

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3931      2.00000
      2      -0.1647      0.00000
      3       0.3107      0.00000
      4       0.6771      0.00000
      5       0.6808      0.00000
      6       0.8679      0.00000
      7       0.9156      0.00000
      8       0.9301      0.00000
      9       1.2816      0.00000
     10       1.5615      0.00000
     11       1.5617      0.00000
     12       1.8800      0.00000
     13       1.9054      0.00000
     14       1.9252      0.00000
     15       1.9574      0.00000
     16       1.9662      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.343  -4.038   0.000   0.010  -0.000
 -4.038  -6.873   0.000   0.019  -0.000
  0.000   0.000  -0.338   0.000  -0.000
  0.010   0.019   0.000  -0.317  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.338
 total augmentation occupancy for first ion, spin component:            1
  2.925  -0.407   0.000  -0.389  -0.000
 -0.407   0.057  -0.000   0.054   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.389   0.054  -0.000   0.052   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2667: real time      0.2670
    FORLOC:  cpu time      0.0125: real time      0.0125
    FORNL :  cpu time      0.0333: real time      0.0333
    STRESS:  cpu time      0.1697: real time      0.1697
    FORHAR:  cpu time      0.0199: real time      0.0199
    MIXING:  cpu time      0.1711: real time      0.1711
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.27460    -2.27460    17.34322     0.00000     0.00000     0.00000
  Hartree     8.94654     8.94654    11.14995     0.00000    -0.00015    -0.00000
  E(xc)      -6.02010    -6.02010    -5.80182     0.00000    -0.00010     0.00000
  Local     -16.61068   -16.61067   -30.12121    -0.00000     0.00023     0.00000
  n-local    -5.44868    -5.44869    -6.44770    -0.00000     0.00001    -0.00000
  augment     0.28433     0.28433     0.20608    -0.00000    -0.00000    -0.00000
  Kinetic    21.08934    21.08937    14.02996    -0.00000     0.00056     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02820    -0.02818     0.36412    -0.00000     0.00054     0.00000
  in kB      -0.02615    -0.02612     0.33761    -0.00000     0.00050     0.00000
  external pressure =        0.10 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
 -----------------------------------------------------------------------------------------------
   0.295E-06 0.703E-03 -.208E+02   0.394E-08 0.257E-08 0.266E+02   0.104E-06 0.332E-03 -.527E+01   -.475E-06 -.794E-03 0.255E-02
   0.374E-06 0.738E-03 0.208E+02   -.394E-08 -.257E-08 -.266E+02   0.170E-06 -.747E-04 0.527E+01   -.461E-06 -.998E-03 0.278E-02
 -----------------------------------------------------------------------------------------------
   0.670E-06 0.144E-02 -.731E-02   0.138E-17 0.275E-18 0.000E+00   0.273E-06 0.258E-03 -.127E-02   -.936E-06 -.179E-02 0.533E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.37495        -0.000000      0.000289      0.544496
      6.00000      6.00000      5.64005         0.000000     -0.000289     -0.544496
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000093     -0.003255


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76842154 eV

  energy  without entropy=       -6.76842154  energy(sigma->0) =       -6.76842154
 d Force =-0.4047369E-02[-0.817E-02, 0.770E-04]  d Energy =-0.4028049E-02-0.193E-04
 d Force =-0.3953336E+00[-0.400E+00,-0.391E+00]  d Ewald  =-0.3953699E+00 0.363E-04
 


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


    POTLOK:  cpu time      0.1892: real time      0.1892


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


 Finite differences progress:
  Degree of freedom:   6/  6
  Displacement:        1/  2
  Total:              11/ 12
      MLFF:  cpu time      0.0004: real time      0.0009
    WAVPRE:  cpu time      0.0667: real time      0.0667
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0129: real time      0.0129
     LOOP+:  cpu time      3.1367: real time      3.1393


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.1056: real time      0.1056
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0800: real time      0.0802
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1933: real time      0.1933
    MIXING:  cpu time      0.1679: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      0.6125: real time      0.6127

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1903756E-02  (-0.3740419E-01)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0409139 magnetization 

 Broyden mixing:
  rms(total) = 0.29163E-01    rms(broyden)= 0.29148E-01
  rms(prec ) = 0.33625E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.78587213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30765522
  PAW double counting   =        24.35560779      -24.40926273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.24437782
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77032501 eV

  energy without entropy =       -6.77032501  energy(sigma->0) =       -6.77032501


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




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


    POTLOK:  cpu time      0.1075: real time      0.1076
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0598: real time      0.0598
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1980: real time      0.1980
    MIXING:  cpu time      0.1684: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      0.5992: real time      0.5994

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1203487E-02  (-0.2467748E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0409701 magnetization 

 Broyden mixing:
  rms(total) = 0.16689E-01    rms(broyden)= 0.16687E-01
  rms(prec ) = 0.19102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2692
  2.2692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.65459604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28905402
  PAW double counting   =        23.48176997      -23.53348457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.35778957
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76912152 eV

  energy without entropy =       -6.76912152  energy(sigma->0) =       -6.76912152


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




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


    POTLOK:  cpu time      0.1082: real time      0.1085
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0810: real time      0.0810
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2052: real time      0.2052
    MIXING:  cpu time      0.1758: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      0.6360: real time      0.6364

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4655624E-03  (-0.2179619E-03)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411129 magnetization 

 Broyden mixing:
  rms(total) = 0.20641E-02    rms(broyden)= 0.20634E-02
  rms(prec ) = 0.25381E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5035
  0.8952  2.1118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49295649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26616934
  PAW double counting   =        22.39911621      -22.44840154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49850814
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76865596 eV

  energy without entropy =       -6.76865596  energy(sigma->0) =       -6.76865596


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




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


    POTLOK:  cpu time      0.1083: real time      0.1084
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1966: real time      0.1969
    MIXING:  cpu time      0.1768: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time      0.6072: real time      0.6077

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9019572E-05  (-0.3756343E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411035 magnetization 

 Broyden mixing:
  rms(total) = 0.10044E-02    rms(broyden)= 0.10043E-02
  rms(prec ) = 0.12277E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8518
  1.1163  2.5469  1.8920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.50355367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26775023
  PAW double counting   =        22.43555563      -22.48496454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.48937729
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76866498 eV

  energy without entropy =       -6.76866498  energy(sigma->0) =       -6.76866498


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




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


    POTLOK:  cpu time      0.1075: real time      0.1076
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0806: real time      0.0806
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1959: real time      0.1960
    MIXING:  cpu time      0.1780: real time      0.1780
    --------------------------------------------
      LOOP:  cpu time      0.6277: real time      0.6278

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1893003E-04  (-0.1492079E-05)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411062 magnetization 

 Broyden mixing:
  rms(total) = 0.28967E-03    rms(broyden)= 0.28962E-03
  rms(prec ) = 0.37286E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4515
  2.5388  1.9153  1.1028  0.2493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49842609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26722917
  PAW double counting   =        22.34942826      -22.39872404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49411587
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76868391 eV

  energy without entropy =       -6.76868391  energy(sigma->0) =       -6.76868391


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




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


    POTLOK:  cpu time      0.1075: real time      0.1076
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0600: real time      0.0600
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2012: real time      0.2012
    MIXING:  cpu time      0.1790: real time      0.1790
    --------------------------------------------
      LOOP:  cpu time      0.6131: real time      0.6134

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1079408E-05  (-0.3482088E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411050 magnetization 

 Broyden mixing:
  rms(total) = 0.25836E-03    rms(broyden)= 0.25835E-03
  rms(prec ) = 0.33436E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6062
  2.5741  1.9562  1.0050  1.2480  1.2480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49870509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26728119
  PAW double counting   =        22.35244106      -22.40174425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49388255
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76868499 eV

  energy without entropy =       -6.76868499  energy(sigma->0) =       -6.76868499


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




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


    POTLOK:  cpu time      0.1076: real time      0.1076
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0805: real time      0.0805
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1966: real time      0.1966
    MIXING:  cpu time      0.1810: real time      0.1812
    --------------------------------------------
      LOOP:  cpu time      0.6310: real time      0.6312

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5864401E-05  (-0.9784481E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411051 magnetization 

 Broyden mixing:
  rms(total) = 0.64120E-04    rms(broyden)= 0.64116E-04
  rms(prec ) = 0.11658E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8152
  3.7608  2.4444  1.8152  1.0870  0.8917  0.8917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49755285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26720555
  PAW double counting   =        22.35568432      -22.40499694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49495560
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76869086 eV

  energy without entropy =       -6.76869086  energy(sigma->0) =       -6.76869086


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1075: real time      0.1075
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1988: real time      0.1988
    MIXING:  cpu time      0.1766: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      0.6079: real time      0.6080

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1547867E-05  (-0.3794427E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411049 magnetization 

 Broyden mixing:
  rms(total) = 0.13874E-03    rms(broyden)= 0.13874E-03
  rms(prec ) = 0.16285E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9851
  3.7003  3.1585  2.3071  1.4355  1.4355  0.9734  0.8851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49677456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26717215
  PAW double counting   =        22.35865854      -22.40798037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49569281
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76869240 eV

  energy without entropy =       -6.76869240  energy(sigma->0) =       -6.76869240


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1062: real time      0.1062
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0801: real time      0.0802
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1989: real time      0.1990
    MIXING:  cpu time      0.1781: real time      0.1781
    --------------------------------------------
      LOOP:  cpu time      0.6287: real time      0.6290

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1189143E-05  (-0.4257775E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411051 magnetization 

 Broyden mixing:
  rms(total) = 0.11746E-03    rms(broyden)= 0.11746E-03
  rms(prec ) = 0.13130E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1198
  5.1709  2.9006  2.3085  1.9655  1.3730  1.3730  1.0065  0.8606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49588998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26707346
  PAW double counting   =        22.35777072      -22.40708766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49648479
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76869359 eV

  energy without entropy =       -6.76869359  energy(sigma->0) =       -6.76869359


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1062: real time      0.1063
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0595: real time      0.0595
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2311: real time      0.2312

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1759029E-06  (-0.7965642E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0411051 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00563928
  Ewald energy   TEWEN  =        12.02634363
  -Hartree energ DENC   =       -28.49569429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26705968
  PAW double counting   =        22.35759741      -22.40691383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.49666739
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76869377 eV

  energy without entropy =       -6.76869377  energy(sigma->0) =       -6.76869377


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.5205       2 -41.5206
 
 
 
 E-fermi : -10.0052     XC(G=0):  -0.2291     alpha+bet : -0.0320

 val. band max:      -10.2483336932   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1180939701   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.1302397231
 Fermi energy:       -10.0052420217

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2483      2.00000
      2      -0.1181      0.00000
      3       0.2349      0.00000
      4       0.7105      0.00000
      5       0.7105      0.00000
      6       0.8913      0.00000
      7       0.9712      0.00000
      8       1.0016      0.00000
      9       1.3117      0.00000
     10       1.5913      0.00000
     11       1.5913      0.00000
     12       1.9450      0.00000
     13       1.9450      0.00000
     14       1.9606      0.00000
     15       2.0088      0.00000
     16       2.0407      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.342  -4.036   0.000   0.008  -0.000
 -4.036  -6.869   0.000   0.017  -0.000
  0.000   0.000  -0.339   0.000  -0.000
  0.008   0.017   0.000  -0.321  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:            1
  2.870  -0.410   0.000  -0.356  -0.000
 -0.410   0.059  -0.000   0.051   0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.356   0.051  -0.000   0.044   0.000
 -0.000   0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.2172: real time      0.2173
    FORLOC:  cpu time      0.0126: real time      0.0126
    FORNL :  cpu time      0.0331: real time      0.0331
    STRESS:  cpu time      0.1698: real time      0.1700
    FORHAR:  cpu time      0.0199: real time      0.0199
    MIXING:  cpu time      0.1813: real time      0.1813
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00564     0.00564     0.00564
  Ewald      -2.27499    -2.27499    16.57632    -0.00000     0.00000     0.00000
  Hartree     8.73549     8.73549    11.02490     0.00000     0.00000     0.00000
  E(xc)      -5.93824    -5.93824    -5.71666     0.00000    -0.00000     0.00000
  Local     -16.23776   -16.23776   -29.87891    -0.00000    -0.00000    -0.00000
  n-local    -5.26904    -5.26904    -6.16892     0.00000     0.00000    -0.00000
  augment     0.27184     0.27184     0.20720     0.00000     0.00000    -0.00000
  Kinetic    20.68051    20.68051    13.54053    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02654    -0.02654    -0.40991    -0.00000    -0.00000     0.00000
  in kB      -0.02460    -0.02460    -0.38006    -0.00000    -0.00000     0.00000
  external pressure =       -0.14 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
 -----------------------------------------------------------------------------------------------
   -.886E-08 -.183E-05 -.202E+02   0.350E-08 0.228E-08 0.246E+02   -.329E-08 -.510E-06 -.486E+01   0.685E-08 0.759E-06 0.197E-03
   -.344E-08 -.129E-05 0.202E+02   -.350E-08 -.228E-08 -.246E+02   -.209E-08 -.919E-07 0.486E+01   0.688E-08 0.104E-05 0.807E-04
 -----------------------------------------------------------------------------------------------
   -.123E-07 -.312E-05 -.411E-03   0.138E-17 0.278E-18 0.000E+00   -.538E-08 -.602E-06 -.285E-05   0.137E-07 0.180E-05 0.278E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.00000      6.37495         0.000000     -0.000001     -0.492687
      6.00000      6.00000      5.61005        -0.000000      0.000001      0.492687
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000002     -0.000136


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76869377 eV

  energy  without entropy=       -6.76869377  energy(sigma->0) =       -6.76869377
 d Force = 0.7771273E-03[-0.148E-01, 0.163E-01]  d Energy = 0.2722303E-03 0.505E-03
 d Force = 0.7683027E+00[ 0.738E+00, 0.799E+00]  d Ewald  = 0.7676875E+00 0.615E-03
 


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


    POTLOK:  cpu time      0.1897: real time      0.1897


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


 Finite differences progress:
  Degree of freedom:   6/  6
  Displacement:        2/  2
  Total:              12/ 12
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z 
  1X    -0.003989    0.000000    0.000103    0.003989   -0.000000   -0.000103
  1Y    -0.000003   -0.004462    0.000048    0.000003    0.004462   -0.000048
  1Z    -0.000000   -0.000025  -34.534961    0.000000    0.000025   34.534961
  2X     0.004404   -0.000000   -0.000582   -0.004404    0.000000    0.000582
  2Y     0.000004    0.004462    0.000049   -0.000004   -0.004462   -0.000049
  2Z    -0.000003    0.009640   34.572768    0.000003   -0.009640  -34.572768
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =  129.961302 THz   816.570942 2PiTHz 4335.042403 cm-1   537.476515 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.374955     0.000001   -0.000049   -0.706913  
      6.000000  6.000000  5.625045    -0.000006    0.000050    0.707300  
 
   2 f  =    1.641046 THz    10.310998 2PiTHz   54.739412 cm-1     6.786819 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.374955    -0.000679   -0.648171    0.282705  
      6.000000  6.000000  5.625045     0.000728    0.648203    0.282460  
 
   3 f  =    1.432641 THz     9.001548 2PiTHz   47.787758 cm-1     5.924924 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.374955     0.689419   -0.000607    0.000434  
      6.000000  6.000000  5.625045    -0.724362    0.000553    0.000427  
 
   4 f/i=    0.000090 THz     0.000563 2PiTHz    0.002987 cm-1     0.000370 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.374955     0.001061   -0.707104    0.000044  
      6.000000  6.000000  5.625045     0.001063   -0.707108    0.000045  
 
   5 f/i=    0.035412 THz     0.222498 2PiTHz    1.181206 cm-1     0.146451 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.374955     0.724361    0.001076    0.000012  
      6.000000  6.000000  5.625045     0.689419    0.001048    0.000017  
 
   6 f/i=    0.716477 THz     4.501760 2PiTHz   23.899112 cm-1     2.963111 meV
             X         Y         Z           dx          dy          dz
      6.000000  6.000000  6.374955    -0.000178    0.282624    0.648345  
      6.000000  6.000000  5.625045     0.000148   -0.282541    0.648030  
 
 Finite differences POTIM=   1.4999999999999999E-002
     LOOP+:  cpu time      6.7093: real time      6.7134
    4ORBIT:  cpu time      0.0000: real time      0.0000

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

   base                                    :      30000. kBytes
   nonl-proj                               :       3354. kBytes
   fftplans                                :     200616. kBytes
   grid                                    :     311299. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :      11928. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       78.875
                            User time (sec):       69.691
                          System time (sec):        9.185
                         Elapsed time (sec):       78.967
  
                   Maximum memory used (kb):     2029192.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      4874425
                          Major page faults:            0
                 Voluntary context switches:         3693
