 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.24  19:36:59
 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 = cu-surface-symmetric
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = 2
   NSW = 120
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2

 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE Cu 22Jun2005                  
   SHA256 =  0e71e558f37a4e8407882b4609ceaae59938afaad9ced71dfe8490308a0ab630 Cu/POTCAR             
   COPYR  = (c) Copyright 22Jun2005 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 =Cu: d10 p1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  1390.9808 eV,  102.2342 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cu 22Jun2005                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  586.980                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.344    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.302    radius for radial grids                                                     
   RDEPT  =    1.771    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -8850.2468   2.0000                                                             
     2  0  0.50     -1062.3498   2.0000                                                             
     2  1  1.50      -916.8226   6.0000                                                             
     3  0  0.50      -114.6929   2.0000                                                             
     3  1  1.50       -72.1325   6.0000                                                             
     3  2  2.50        -5.0394  10.0000                                                             
     4  0  0.50        -4.6097   1.0000                                                             
     4  1  0.50        -4.0817   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -5.0393973     23  2.200                                                                 
     2     10.8846608     23  2.200                                                                 
     0     -4.6097109     23  2.200                                                                 
     0      8.2520465     23  2.200                                                                 
     1     -2.7211652     23  2.200                                                                 
     1     21.7055443     23  2.200                                                                 
     3      2.7211652     23  2.300                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            2  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=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            6
   number of lm-projection operators is LMMAX =           18
 
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  1       EATOM=-1390.9808
 kinetic energy error for atom=    0.0036 (will be added to EATOM!!)
 
 
 POSCAR: Cu
  positions in direct lattice
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.667  0.667  0.341-   2 2.57   2 2.57   2 2.57
   2  0.000  0.000  0.420-   1 2.57   1 2.57   3 2.57   3 2.57   1 2.57   3 2.57
   3  0.333  0.333  0.500-   4 2.57   2 2.57   2 2.57   2 2.57   4 2.57   4 2.57
   4  0.667  0.667  0.580-   3 2.57   5 2.57   5 2.57   5 2.57   3 2.57   3 2.57
   5  0.000  0.000  0.659-   4 2.57   4 2.57   4 2.57
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     2.5703489492
 C/A-ratio  =    10.2689265297
  
  Lattice vectors:
  
 A1 = (  -1.2851744746,  -2.2259874866,   0.0000000000)
 A2 = (   2.5703489492,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  26.3947245153)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_3v.
 The point group associated with its full space group is D_3d.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry C_3v.
 The point group associated with its full space group is D_3d.


 Subroutine INISYM returns: Found 12 space group operations
 (whereof  6 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     151.0191

  direct lattice vectors                    reciprocal lattice vectors
     2.570348949  0.000000000  0.000000000     0.389052234 -0.224619412  0.000000000
     1.285174475  2.225987487  0.000000000     0.000000000  0.449238824  0.000000000
     0.000000000  0.000000000 26.394724515     0.000000000  0.000000000  0.037886359

  length of vectors
     2.570348949  2.570348949 26.394724515     0.449238824  0.449238824  0.037886359

  position of ions in fractional coordinates (direct lattice)
     0.666666667  0.666666667  0.340977228
     0.000000000  0.000000000  0.420488614
     0.333333333  0.333333333  0.500000000
     0.666666667  0.666666667  0.579511386
     0.000000000  0.000000000  0.659022772

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5

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

 
 
 KPOINTS: Uniform Gamma mesh                      

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    9    9    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.043228026 -0.024957712  0.000000000     0.111111111 -0.000000000  0.000000000
     0.000000000  0.049915425  0.000000000     0.000000000  0.111111111  0.000000000
     0.000000000  0.000000000  0.037886359     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049915425  0.049915425  0.037886359

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     12 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.111111  0.000000  0.000000      6.000000
  0.222222  0.000000  0.000000      6.000000
  0.333333  0.000000  0.000000      6.000000
  0.444444  0.000000  0.000000      6.000000
  0.222222  0.111111  0.000000      6.000000
  0.333333  0.111111  0.000000     12.000000
  0.444444  0.111111  0.000000     12.000000
 -0.444444  0.111111  0.000000      6.000000
  0.444444  0.222222  0.000000      6.000000
 -0.444444  0.222222  0.000000     12.000000
 -0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.043228 -0.024958  0.000000      6.000000
  0.086456 -0.049915  0.000000      6.000000
  0.129684 -0.074873  0.000000      6.000000
  0.172912 -0.099831  0.000000      6.000000
  0.086456  0.000000  0.000000      6.000000
  0.129684 -0.024958  0.000000     12.000000
  0.172912 -0.049915  0.000000     12.000000
 -0.172912  0.149746  0.000000      6.000000
  0.172912  0.000000  0.000000      6.000000
 -0.172912  0.199662  0.000000     12.000000
 -0.129684  0.224619  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     12   k-points in BZ     NKDIM =     12   number of bands    NBANDS=     33
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  84000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  16309
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  210
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  420
   support grid    NGXF=    40 NGYF=   40 NGZF=  420
   ions per type =               5
   NGX,Y,Z   is equivalent  to a cutoff of  12.94, 12.94, 13.23 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.87, 25.87, 26.45 a.u.

 SYSTEM =  cu-surface-symmetric                    
 POSCAR =  Cu                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   4.92  4.92 50.47*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  587.0 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    120    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    120    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.151E-27a.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 =  63.55
  Ionic Valenz
   ZVAL   =  11.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      55.0000    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 =  0.76E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      30.20       203.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.169100  2.209279 18.596380  1.366795
  Thomas-Fermi vector in A             =   2.305578
 
 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


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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands             5
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :      151.02
      direct lattice vectors                 reciprocal lattice vectors
     2.570348949  0.000000000  0.000000000     0.389052234 -0.224619412  0.000000000
     1.285174475  2.225987487  0.000000000     0.000000000  0.449238824  0.000000000
     0.000000000  0.000000000 26.394724515     0.000000000  0.000000000  0.037886359

  length of vectors
     2.570348949  2.570348949 26.394724515     0.449238824  0.449238824  0.037886359


 
 k-points in units of 2pi/SCALE and weight: Uniform Gamma mesh                      
   0.00000000  0.00000000  0.00000000       0.012
   0.04322803 -0.02495771  0.00000000       0.074
   0.08645605 -0.04991542  0.00000000       0.074
   0.12968408 -0.07487314  0.00000000       0.074
   0.17291210 -0.09983085  0.00000000       0.074
   0.08645605  0.00000000  0.00000000       0.074
   0.12968408 -0.02495771  0.00000000       0.148
   0.17291210 -0.04991542  0.00000000       0.148
  -0.17291210  0.14974627  0.00000000       0.074
   0.17291210  0.00000000  0.00000000       0.074
  -0.17291210  0.19966170  0.00000000       0.148
  -0.12968408  0.22461941  0.00000000       0.025
 
 k-points in reciprocal lattice and weights: Uniform Gamma mesh                      
   0.00000000  0.00000000  0.00000000       0.012
   0.11111111  0.00000000  0.00000000       0.074
   0.22222222  0.00000000  0.00000000       0.074
   0.33333333  0.00000000  0.00000000       0.074
   0.44444444  0.00000000  0.00000000       0.074
   0.22222222  0.11111111  0.00000000       0.074
   0.33333333  0.11111111  0.00000000       0.148
   0.44444444  0.11111111  0.00000000       0.148
  -0.44444444  0.11111111  0.00000000       0.074
   0.44444444  0.22222222  0.00000000       0.074
  -0.44444444  0.22222222  0.00000000       0.148
  -0.33333333  0.33333333  0.00000000       0.025
 
 position of ions in fractional coordinates (direct lattice) 
   0.66666667  0.66666667  0.34097723
   0.00000000  0.00000000  0.42048861
   0.33333333  0.33333333  0.50000000
   0.66666667  0.66666667  0.57951139
   0.00000000  0.00000000  0.65902277
 
 position of ions in cartesian coordinates  (Angst):
   2.57034895  1.48399166  9.00000000
   0.00000000  0.00000000 11.09868113
   1.28517447  0.74199583 13.19736226
   2.57034895  1.48399166 15.29604339
   0.00000000  0.00000000 17.39472452
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    4361
 k-point     2 :   0.1111 0.0000 0.0000  plane waves:    4355
 k-point     3 :   0.2222 0.0000 0.0000  plane waves:    4409
 k-point     4 :   0.3333 0.0000 0.0000  plane waves:    4408
 k-point     5 :   0.4444 0.0000 0.0000  plane waves:    4410
 k-point     6 :   0.2222 0.1111 0.0000  plane waves:    4391
 k-point     7 :   0.3333 0.1111 0.0000  plane waves:    4395
 k-point     8 :   0.4444 0.1111 0.0000  plane waves:    4434
 k-point     9 :  -0.4444 0.1111 0.0000  plane waves:    4467
 k-point    10 :   0.4444 0.2222 0.0000  plane waves:    4429
 k-point    11 :  -0.4444 0.2222 0.0000  plane waves:    4470
 k-point    12 :  -0.3333 0.3333 0.0000  plane waves:    4521

 maximum and minimum number of plane-waves per node :      4521     4355

 maximum number of plane-waves:      4521
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    4   IZMAX=   50
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -50


 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   126145. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8173. kBytes
   fftplans                                :      22956. kBytes
   grid                                    :      35724. kBytes
   one-center                              :         77. kBytes
   wavefun                                 :      29215. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =101
  (NGX  = 40   NGY  = 40   NGZ  =420)
  gives a total of   8181 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      55.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         15672 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.333
 Maximum number of real-space cells   6x   6x   1
 Maximum number of reciprocal cells   2x   2x  12

    FEWALD:  cpu time      0.0039: real time      0.0039


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




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


    POTLOK:  cpu time      0.0511: real time      0.0513
    SETDIJ:  cpu time      0.4147: real time      0.4147
     EDDAV:  cpu time      0.7944: real time      0.7945
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2608: real time      1.2610

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.4707682E+03  (-0.2515029E+04)
 number of electron      55.0000000 magnetization 
 augmentation part       55.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40409.83251382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.73941217
  PAW double counting   =      6141.03329939    -6670.24233563
  entropy T*S    EENTRO =        -0.00750750
  eigenvalues    EBANDS =       399.98852996
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       470.76816274 eV

  energy without entropy =      470.77567024  energy(sigma->0) =      470.77191649


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




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


     EDDAV:  cpu time      0.5390: real time      0.5392
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.5395: real time      0.5397

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.4479139E+03  (-0.4372943E+03)
 number of electron      55.0000000 magnetization 
 augmentation part       55.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40409.83251382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.73941217
  PAW double counting   =      6141.03329939    -6670.24233563
  entropy T*S    EENTRO =        -0.00423809
  eigenvalues    EBANDS =       -47.92864581
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        22.85425638 eV

  energy without entropy =       22.85849447  energy(sigma->0) =       22.85637543


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




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


     EDDAV:  cpu time      0.5628: real time      0.5630
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.5633: real time      0.5635

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.4271092E+02  (-0.4071686E+02)
 number of electron      55.0000000 magnetization 
 augmentation part       55.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40409.83251382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.73941217
  PAW double counting   =      6141.03329939    -6670.24233563
  entropy T*S    EENTRO =        -0.00614085
  eigenvalues    EBANDS =       -90.63766000
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.85666057 eV

  energy without entropy =      -19.85051973  energy(sigma->0) =      -19.85359015


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




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


     EDDAV:  cpu time      0.6514: real time      0.6514
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.6519: real time      0.6519

 eigenvalue-minimisations  :   993
 total energy-change (2. order) :-0.1905665E+01  (-0.1800387E+01)
 number of electron      55.0000000 magnetization 
 augmentation part       55.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40409.83251382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.73941217
  PAW double counting   =      6141.03329939    -6670.24233563
  entropy T*S    EENTRO =        -0.00638502
  eigenvalues    EBANDS =       -92.54308033
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76232507 eV

  energy without entropy =      -21.75594005  energy(sigma->0) =      -21.75913256


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




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


     EDDAV:  cpu time      0.6423: real time      0.6424
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0954: real time      0.0954
    MIXING:  cpu time      0.0153: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time      0.7535: real time      0.7536

 eigenvalue-minimisations  :   982
 total energy-change (2. order) :-0.5121419E-01  (-0.5112461E-01)
 number of electron      55.0000004 magnetization 
 augmentation part       32.5286869 magnetization 

 Broyden mixing:
  rms(total) = 0.16674E+01    rms(broyden)= 0.16674E+01
  rms(prec ) = 0.17376E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40409.83251382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       227.73941217
  PAW double counting   =      6141.03329939    -6670.24233563
  entropy T*S    EENTRO =        -0.00637955
  eigenvalues    EBANDS =       -92.59429999
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.81353926 eV

  energy without entropy =      -21.80715971  energy(sigma->0) =      -21.81034949


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




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


    POTLOK:  cpu time      0.0135: real time      0.0136
    SETDIJ:  cpu time      0.4142: real time      0.4143
     EDDAV:  cpu time      0.6069: real time      0.6070
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0153: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time      1.1306: real time      1.1308

 eigenvalue-minimisations  :   909
 total energy-change (2. order) : 0.2035975E+01  (-0.5235199E+01)
 number of electron      55.0000005 magnetization 
 augmentation part       36.7302153 magnetization 

 Broyden mixing:
  rms(total) = 0.94228E+00    rms(broyden)= 0.94223E+00
  rms(prec ) = 0.97962E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40269.28638527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       220.91983527
  PAW double counting   =      6202.05483169    -6703.68275328
  entropy T*S    EENTRO =        -0.00557662
  eigenvalues    EBANDS =      -251.86679409
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.77756414 eV

  energy without entropy =      -19.77198752  energy(sigma->0) =      -19.77477583


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




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


    POTLOK:  cpu time      0.0130: real time      0.0131
    SETDIJ:  cpu time      0.4130: real time      0.4130
     EDDAV:  cpu time      0.6493: real time      0.6493
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0155: real time      0.0155
    --------------------------------------------
      LOOP:  cpu time      1.1691: real time      1.1693

 eigenvalue-minimisations  :   987
 total energy-change (2. order) : 0.2048493E+01  (-0.1030654E+01)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1928723 magnetization 

 Broyden mixing:
  rms(total) = 0.98664E-01    rms(broyden)= 0.98631E-01
  rms(prec ) = 0.10471E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8925
  1.1501  0.6350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40331.31873699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.22084827
  PAW double counting   =      6321.90050384    -6846.92518490
  entropy T*S    EENTRO =        -0.00832175
  eigenvalues    EBANDS =      -166.68745748
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.72907085 eV

  energy without entropy =      -17.72074910  energy(sigma->0) =      -17.72490997


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




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


    POTLOK:  cpu time      0.0127: real time      0.0128
    SETDIJ:  cpu time      0.4129: real time      0.4130
     EDDAV:  cpu time      0.7155: real time      0.7156
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0754: real time      0.0754
    MIXING:  cpu time      0.0154: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time      1.2324: real time      1.2326

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.1841481E-01  (-0.6729347E-01)
 number of electron      55.0000005 magnetization 
 augmentation part       35.0237893 magnetization 

 Broyden mixing:
  rms(total) = 0.15291E+00    rms(broyden)= 0.15291E+00
  rms(prec ) = 0.16326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8620
  1.6274  0.6148  0.3437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40330.06163752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       223.14415766
  PAW double counting   =      6417.69968965    -6949.74776873
  entropy T*S    EENTRO =        -0.00546792
  eigenvalues    EBANDS =      -160.86573697
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.74748566 eV

  energy without entropy =      -17.74201774  energy(sigma->0) =      -17.74475170


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




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


    POTLOK:  cpu time      0.0117: real time      0.0117
    SETDIJ:  cpu time      0.4122: real time      0.4122
     EDDAV:  cpu time      0.6886: real time      0.6887
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0151: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time      1.2060: real time      1.2062

 eigenvalue-minimisations  :  1069
 total energy-change (2. order) : 0.2711233E-01  (-0.1396937E-01)
 number of electron      55.0000005 magnetization 
 augmentation part       35.0013466 magnetization 

 Broyden mixing:
  rms(total) = 0.93629E-01    rms(broyden)= 0.93628E-01
  rms(prec ) = 0.98029E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9951
  2.2159  0.6760  0.6760  0.4127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40330.20304437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.99365224
  PAW double counting   =      6465.50973043    -7000.79402558
  entropy T*S    EENTRO =        -0.00695906
  eigenvalues    EBANDS =      -157.30900515
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.72037333 eV

  energy without entropy =      -17.71341427  energy(sigma->0) =      -17.71689380


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




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


    POTLOK:  cpu time      0.0131: real time      0.0131
    SETDIJ:  cpu time      0.4154: real time      0.4154
     EDDAV:  cpu time      0.8211: real time      0.8212
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0759: real time      0.0759
    MIXING:  cpu time      0.0158: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time      1.3417: real time      1.3418

 eigenvalue-minimisations  :  1351
 total energy-change (2. order) : 0.1207892E-01  (-0.4879639E-02)
 number of electron      55.0000005 magnetization 
 augmentation part       35.0753869 magnetization 

 Broyden mixing:
  rms(total) = 0.39082E-01    rms(broyden)= 0.39081E-01
  rms(prec ) = 0.42273E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9935
  2.4826  1.0024  0.6730  0.4048  0.4048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40324.85619597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.70676465
  PAW double counting   =      6505.05502328    -7042.50855488
  entropy T*S    EENTRO =        -0.00615613
  eigenvalues    EBANDS =      -160.18845352
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70829442 eV

  energy without entropy =      -17.70213829  energy(sigma->0) =      -17.70521635


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




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


    POTLOK:  cpu time      0.0121: real time      0.0122
    SETDIJ:  cpu time      0.4128: real time      0.4129
     EDDAV:  cpu time      0.6734: real time      0.6735
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0792: real time      0.0793
    MIXING:  cpu time      0.0166: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time      1.1947: real time      1.1949

 eigenvalue-minimisations  :  1049
 total energy-change (2. order) : 0.2171244E-02  (-0.2174200E-02)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1210081 magnetization 

 Broyden mixing:
  rms(total) = 0.10892E-01    rms(broyden)= 0.10889E-01
  rms(prec ) = 0.11955E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0909
  2.0829  2.0829  0.9225  0.6941  0.3981  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40323.92283491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.58294246
  PAW double counting   =      6516.21068178    -7054.24196207
  entropy T*S    EENTRO =        -0.00678078
  eigenvalues    EBANDS =      -160.41744783
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70612317 eV

  energy without entropy =      -17.69934239  energy(sigma->0) =      -17.70273278


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




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


    POTLOK:  cpu time      0.0130: real time      0.0130
    SETDIJ:  cpu time      0.4121: real time      0.4121
     EDDAV:  cpu time      0.6438: real time      0.6439
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0155: real time      0.0155
    --------------------------------------------
      LOOP:  cpu time      1.1619: real time      1.1620

 eigenvalue-minimisations  :   991
 total energy-change (2. order) :-0.2543897E-04  (-0.4862451E-03)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1099962 magnetization 

 Broyden mixing:
  rms(total) = 0.10771E-01    rms(broyden)= 0.10770E-01
  rms(prec ) = 0.11486E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1433
  2.5649  2.1749  0.8996  0.8996  0.6839  0.4150  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40326.31305282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.63094941
  PAW double counting   =      6509.30310988    -7047.23789403
  entropy T*S    EENTRO =        -0.00675996
  eigenvalues    EBANDS =      -158.17177926
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70614861 eV

  energy without entropy =      -17.69938865  energy(sigma->0) =      -17.70276863


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




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


    POTLOK:  cpu time      0.0113: real time      0.0113
    SETDIJ:  cpu time      0.4133: real time      0.4134
     EDDAV:  cpu time      0.6403: real time      0.6404
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0755: real time      0.0755
    MIXING:  cpu time      0.0160: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time      1.1567: real time      1.1569

 eigenvalue-minimisations  :   983
 total energy-change (2. order) : 0.1802581E-03  (-0.1579628E-03)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1210762 magnetization 

 Broyden mixing:
  rms(total) = 0.37733E-02    rms(broyden)= 0.37729E-02
  rms(prec ) = 0.43741E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1291
  2.5238  1.8855  1.1367  1.1367  0.8716  0.6984  0.4128  0.3673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40326.59348612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.60043005
  PAW double counting   =      6511.92966827    -7050.07895058
  entropy T*S    EENTRO =        -0.00675967
  eigenvalues    EBANDS =      -157.64614847
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70596835 eV

  energy without entropy =      -17.69920868  energy(sigma->0) =      -17.70258852


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




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


    POTLOK:  cpu time      0.0115: real time      0.0116
    SETDIJ:  cpu time      0.4152: real time      0.4152
     EDDAV:  cpu time      0.8010: real time      0.8011
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0158: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time      1.3211: real time      1.3213

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) : 0.3124995E-04  (-0.2571470E-04)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1192159 magnetization 

 Broyden mixing:
  rms(total) = 0.21847E-02    rms(broyden)= 0.21846E-02
  rms(prec ) = 0.26882E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2130
  2.8767  2.1074  1.6283  0.9682  0.9329  0.9329  0.6902  0.4125  0.3679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40327.26466764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.60655556
  PAW double counting   =      6511.94011207    -7050.12386329
  entropy T*S    EENTRO =        -0.00673203
  eigenvalues    EBANDS =      -156.94661995
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70593710 eV

  energy without entropy =      -17.69920507  energy(sigma->0) =      -17.70257108


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




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


    POTLOK:  cpu time      0.0115: real time      0.0116
    SETDIJ:  cpu time      0.4128: real time      0.4128
     EDDAV:  cpu time      0.6530: real time      0.6530
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0159: real time      0.0159
    --------------------------------------------
      LOOP:  cpu time      1.1732: real time      1.1733

 eigenvalue-minimisations  :  1013
 total energy-change (2. order) : 0.1555013E-04  (-0.1869053E-04)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1135256 magnetization 

 Broyden mixing:
  rms(total) = 0.21265E-02    rms(broyden)= 0.21264E-02
  rms(prec ) = 0.22990E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2928
  2.7152  2.7152  1.5705  1.5705  0.9720  0.9720  0.9427  0.6897  0.3678  0.4126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40328.80571677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61840863
  PAW double counting   =      6510.77964622    -7048.99393970
  entropy T*S    EENTRO =        -0.00667426
  eigenvalues    EBANDS =      -155.38692383
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70592155 eV

  energy without entropy =      -17.69924729  energy(sigma->0) =      -17.70258442


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




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


    POTLOK:  cpu time      0.0128: real time      0.0129
    SETDIJ:  cpu time      0.4137: real time      0.4138
     EDDAV:  cpu time      0.5940: real time      0.5941
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0812: real time      0.0812
    MIXING:  cpu time      0.0166: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time      1.1188: real time      1.1190

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2135882E-04  (-0.5581858E-05)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1173355 magnetization 

 Broyden mixing:
  rms(total) = 0.64550E-03    rms(broyden)= 0.64543E-03
  rms(prec ) = 0.79871E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5080
  4.6407  2.7682  1.8988  1.8988  0.9789  0.9789  0.9779  0.9779  0.6877  0.4126
  0.3679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40329.12051937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61428709
  PAW double counting   =      6510.11835599    -7048.24746006
  entropy T*S    EENTRO =        -0.00667209
  eigenvalues    EBANDS =      -155.15321264
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70594291 eV

  energy without entropy =      -17.69927082  energy(sigma->0) =      -17.70260687


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




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


    POTLOK:  cpu time      0.0114: real time      0.0115
    SETDIJ:  cpu time      0.4123: real time      0.4124
     EDDAV:  cpu time      0.6373: real time      0.6373
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0753: real time      0.0753
    MIXING:  cpu time      0.0163: real time      0.0163
    --------------------------------------------
      LOOP:  cpu time      1.1530: real time      1.1532

 eigenvalue-minimisations  :  1001
 total energy-change (2. order) :-0.6836111E-04  (-0.2223992E-05)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1167864 magnetization 

 Broyden mixing:
  rms(total) = 0.58992E-03    rms(broyden)= 0.58990E-03
  rms(prec ) = 0.64143E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5931
  5.5428  2.9706  2.3672  1.4423  1.4423  1.0312  1.0312  0.9105  0.9105  0.6877
  0.4126  0.3679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40329.66324830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61623177
  PAW double counting   =      6510.20615351    -7048.33904806
  entropy T*S    EENTRO =        -0.00666954
  eigenvalues    EBANDS =      -154.60870882
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70601127 eV

  energy without entropy =      -17.69934173  energy(sigma->0) =      -17.70267650


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




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


    POTLOK:  cpu time      0.0114: real time      0.0114
    SETDIJ:  cpu time      0.4106: real time      0.4106
     EDDAV:  cpu time      0.6183: real time      0.6183
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0169: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time      1.1338: real time      1.1340

 eigenvalue-minimisations  :   948
 total energy-change (2. order) :-0.2937437E-04  (-0.8597200E-06)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1166549 magnetization 

 Broyden mixing:
  rms(total) = 0.35561E-03    rms(broyden)= 0.35559E-03
  rms(prec ) = 0.38959E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6162
  5.5620  3.1985  2.6330  1.7583  1.4266  1.1629  1.1629  0.3679  0.4126  0.9011
  0.9011  0.6882  0.8357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40329.73862453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61579105
  PAW double counting   =      6510.47831640    -7048.62663869
  entropy T*S    EENTRO =        -0.00666675
  eigenvalues    EBANDS =      -154.51749630
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70604065 eV

  energy without entropy =      -17.69937390  energy(sigma->0) =      -17.70270727


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




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


    POTLOK:  cpu time      0.0114: real time      0.0114
    SETDIJ:  cpu time      0.4145: real time      0.4145
     EDDAV:  cpu time      0.4359: real time      0.4359
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0823: real time      0.0823
    MIXING:  cpu time      0.0170: real time      0.0170
    --------------------------------------------
      LOOP:  cpu time      0.9615: real time      0.9616

 eigenvalue-minimisations  :   545
 total energy-change (2. order) :-0.1574642E-04  (-0.1347474E-06)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1165803 magnetization 

 Broyden mixing:
  rms(total) = 0.20201E-03    rms(broyden)= 0.20201E-03
  rms(prec ) = 0.22221E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7188
  6.1598  3.9433  2.6172  2.2854  1.3263  1.3263  0.3679  0.4126  1.2277  0.6879
  0.9819  0.9473  0.8899  0.8899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40329.80458359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61564436
  PAW double counting   =      6510.49595895    -7048.65148922
  entropy T*S    EENTRO =        -0.00666541
  eigenvalues    EBANDS =      -154.44419965
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70605639 eV

  energy without entropy =      -17.69939098  energy(sigma->0) =      -17.70272369


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




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


    POTLOK:  cpu time      0.0128: real time      0.0128
    SETDIJ:  cpu time      0.4113: real time      0.4114
     EDDAV:  cpu time      0.4401: real time      0.4402
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0747: real time      0.0747
    MIXING:  cpu time      0.0178: real time      0.0178
    --------------------------------------------
      LOOP:  cpu time      0.9572: real time      0.9574

 eigenvalue-minimisations  :   558
 total energy-change (2. order) :-0.6648806E-05  (-0.1086678E-06)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1168256 magnetization 

 Broyden mixing:
  rms(total) = 0.42367E-04    rms(broyden)= 0.42351E-04
  rms(prec ) = 0.63925E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8277
  6.6874  4.2575  2.6957  2.6957  2.1973  1.2878  1.2878  0.3679  0.4126  1.1806
  0.6879  0.9367  0.9367  0.8921  0.8921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40329.85910324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61534230
  PAW double counting   =      6510.42332078    -7048.57238621
  entropy T*S    EENTRO =        -0.00666468
  eigenvalues    EBANDS =      -154.39585016
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70606304 eV

  energy without entropy =      -17.69939836  energy(sigma->0) =      -17.70273070


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




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


    POTLOK:  cpu time      0.0114: real time      0.0115
    SETDIJ:  cpu time      0.4140: real time      0.4140
     EDDAV:  cpu time      0.4536: real time      0.4536
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0757: real time      0.0757
    MIXING:  cpu time      0.0177: real time      0.0177
    --------------------------------------------
      LOOP:  cpu time      0.9729: real time      0.9731

 eigenvalue-minimisations  :   590
 total energy-change (2. order) :-0.3309135E-05  (-0.6577146E-07)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1169856 magnetization 

 Broyden mixing:
  rms(total) = 0.12161E-03    rms(broyden)= 0.12161E-03
  rms(prec ) = 0.12850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7787
  6.6757  4.6699  2.5800  2.5800  2.1112  1.4136  1.2470  1.2470  0.3679  0.4126
  0.6880  0.9018  0.9018  0.9065  0.9065  0.8493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40329.90356809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61531758
  PAW double counting   =      6510.39153232    -7048.53555727
  entropy T*S    EENTRO =        -0.00666439
  eigenvalues    EBANDS =      -154.35640467
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70606635 eV

  energy without entropy =      -17.69940196  energy(sigma->0) =      -17.70273416


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0114: real time      0.0115
    SETDIJ:  cpu time      0.4126: real time      0.4126
     EDDAV:  cpu time      0.4567: real time      0.4567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.8811: real time      0.8813

 eigenvalue-minimisations  :   588
 total energy-change (2. order) : 0.7895142E-07  (-0.1310813E-07)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1169856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.13776224
  -Hartree energ DENC   =    -40329.90906509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61540933
  PAW double counting   =      6510.39111294    -7048.53672297
  entropy T*S    EENTRO =        -0.00666493
  eigenvalues    EBANDS =      -154.34941372
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70606627 eV

  energy without entropy =      -17.69940134  energy(sigma->0) =      -17.70273380


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




 average (electrostatic) potential at core
  the test charge radii are     0.9430
  (the norm of the test charge is              1.0000)
       1 -70.9209       2 -71.2060       3 -71.2592       4 -71.2061       5 -70.9210
 
 
 
 E-fermi :   0.0374     XC(G=0):  -5.7420     alpha+bet : -5.2491

 val. band max:       -0.0126983268   @ k =   0.3333   0.1111   0.0000
 cond. band min:       0.0475574638   @ k =   0.4444   0.1111   0.0000
 fundamental gap:      0.0602557905
 Fermi energy:         0.0373998469

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9124      2.00000
      2      -8.0037      2.00000
      3      -6.7271      2.00000
      4      -5.4510      2.00000
      5      -4.9852      2.00000
      6      -3.0723      2.00000
      7      -3.0120      2.00000
      8      -2.9600      2.00000
      9      -2.9600      2.00000
     10      -2.8945      2.00000
     11      -2.8945      2.00000
     12      -2.8236      2.00000
     13      -2.8188      2.00000
     14      -2.8188      2.00000
     15      -2.5896      2.00000
     16      -2.5896      2.00000
     17      -2.5797      2.00000
     18      -2.5797      2.00000
     19      -2.4573      2.00000
     20      -2.1488      2.00000
     21      -2.1488      2.00000
     22      -2.0517      2.00000
     23      -2.0517      2.00000
     24      -1.8654      2.00000
     25      -1.8654      2.00000
     26      -1.6056      2.00000
     27      -1.6056      2.00000
     28      -1.5431      2.00000
     29      -1.5431      2.00000
     30      -0.8769      2.00000
     31      -0.1823      2.00000
     32       4.2625      0.00000
     33       4.6647      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5234      2.00000
      2      -7.6270      2.00000
      3      -6.3728      2.00000
      4      -5.1368      2.00000
      5      -4.7306      2.00000
      6      -3.2215      2.00000
      7      -3.1653      2.00000
      8      -3.0791      2.00000
      9      -2.9581      2.00000
     10      -2.8769      2.00000
     11      -2.8364      2.00000
     12      -2.8222      2.00000
     13      -2.7983      2.00000
     14      -2.7091      2.00000
     15      -2.6903      2.00000
     16      -2.6289      2.00000
     17      -2.6076      2.00000
     18      -2.4994      2.00000
     19      -2.4603      2.00000
     20      -2.2297      2.00000
     21      -2.2001      2.00000
     22      -2.0476      2.00000
     23      -2.0398      2.00000
     24      -1.9584      2.00000
     25      -1.8666      2.00000
     26      -1.8545      2.00000
     27      -1.6087      2.00000
     28      -1.5399      2.00000
     29      -1.4303      2.00000
     30      -0.2198      2.00000
     31       0.6862      0.00000
     32       4.5595      0.00000
     33       5.0334      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4140      2.00000
      2      -6.5793      2.00000
      3      -5.4557      2.00000
      4      -4.4311      2.00000
      5      -4.1684      2.00000
      6      -3.6060      2.00000
      7      -3.3719      2.00000
      8      -3.3229      2.00000
      9      -3.2102      2.00000
     10      -2.9893      2.00000
     11      -2.8537      2.00000
     12      -2.8346      2.00000
     13      -2.7218      2.00000
     14      -2.6973      2.00000
     15      -2.5382      2.00000
     16      -2.5042      2.00000
     17      -2.4569      2.00000
     18      -2.4131      2.00000
     19      -2.3446      2.00000
     20      -2.2571      2.00000
     21      -2.1886      2.00000
     22      -2.0601      2.00000
     23      -2.0460      2.00000
     24      -1.9550      2.00000
     25      -1.8569      2.00000
     26      -1.6381      2.00000
     27      -1.6190      2.00000
     28      -1.5320      2.00000
     29      -0.7287      2.00000
     30       0.9376      0.00000
     31       2.3882      0.00000
     32       5.4461      0.00000
     33       6.1382      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8765      2.00000
      2      -5.2964      2.00000
      3      -4.6928      2.00000
      4      -4.1874      2.00000
      5      -4.0302      2.00000
      6      -3.8710      2.00000
      7      -3.6326      2.00000
      8      -3.3605      2.00000
      9      -3.0882      2.00000
     10      -3.0697      2.00000
     11      -2.8615      2.00000
     12      -2.7724      2.00000
     13      -2.7459      2.00000
     14      -2.4685      2.00000
     15      -2.4569      2.00000
     16      -2.2327      2.00000
     17      -2.1546      2.00000
     18      -2.1488      2.00000
     19      -1.9694      2.00000
     20      -1.8920      2.00000
     21      -1.8660      2.00000
     22      -1.7946      2.00000
     23      -1.7932      2.00000
     24      -1.6644      2.00000
     25      -1.6366      2.00000
     26      -1.5843      2.00000
     27      -1.5077      2.00000
     28      -1.1572      2.00000
     29       0.3618      0.00000
     30       2.4245      0.00000
     31       4.5027      0.00000
     32       6.6086      0.00000
     33       7.1970      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8923      2.00000
      2      -4.6855      2.00000
      3      -4.5067      2.00000
      4      -4.2119      2.00000
      5      -4.1974      2.00000
      6      -4.0065      2.00000
      7      -3.8426      2.00000
      8      -3.4544      2.00000
      9      -3.0667      2.00000
     10      -2.9821      2.00000
     11      -2.8547      2.00000
     12      -2.6646      2.00000
     13      -2.6044      2.00000
     14      -2.5137      2.00000
     15      -2.1071      2.00000
     16      -2.0333      2.00000
     17      -1.8439      2.00000
     18      -1.7387      2.00000
     19      -1.6576      2.00000
     20      -1.6186      2.00000
     21      -1.5670      2.00000
     22      -1.5659      2.00000
     23      -1.5089      2.00000
     24      -1.3283      2.00000
     25      -1.3245      2.00000
     26      -0.8674      2.00000
     27      -0.2548      2.00000
     28       0.4052      0.00000
     29       1.6526      0.00000
     30       2.5412      0.00000
     31       4.2846      0.00000
     32       5.1300      0.00000
     33       5.7887      0.00000

 k-point     6 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -7.7711      2.00000
      2      -6.9095      2.00000
      3      -5.7248      2.00000
      4      -4.6006      2.00000
      5      -4.3006      2.00000
      6      -3.4233      2.00000
      7      -3.3837      2.00000
      8      -3.2799      2.00000
      9      -3.1714      2.00000
     10      -3.0225      2.00000
     11      -2.8722      2.00000
     12      -2.8004      2.00000
     13      -2.7743      2.00000
     14      -2.7226      2.00000
     15      -2.6359      2.00000
     16      -2.5623      2.00000
     17      -2.4436      2.00000
     18      -2.3912      2.00000
     19      -2.3399      2.00000
     20      -2.2932      2.00000
     21      -2.1713      2.00000
     22      -2.1159      2.00000
     23      -2.0930      2.00000
     24      -1.9455      2.00000
     25      -1.8999      2.00000
     26      -1.6790      2.00000
     27      -1.6404      2.00000
     28      -1.5728      2.00000
     29      -0.9198      2.00000
     30       0.6034      0.00000
     31       1.8869      0.00000
     32       5.1523      0.00000
     33       5.7712      0.00000

 k-point     7 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.4088      2.00000
      2      -5.6849      2.00000
      3      -4.8023      2.00000
      4      -4.1080      2.00000
      5      -3.8664      2.00000
      6      -3.6896      2.00000
      7      -3.4785      2.00000
      8      -3.4344      2.00000
      9      -3.3233      2.00000
     10      -3.1404      2.00000
     11      -2.9323      2.00000
     12      -2.8460      2.00000
     13      -2.8201      2.00000
     14      -2.8015      2.00000
     15      -2.6187      2.00000
     16      -2.5211      2.00000
     17      -2.3434      2.00000
     18      -2.2770      2.00000
     19      -2.2211      2.00000
     20      -2.0501      2.00000
     21      -1.9846      2.00000
     22      -1.8413      2.00000
     23      -1.8002      2.00000
     24      -1.7187      2.00000
     25      -1.6233      2.00000
     26      -1.5955      2.00000
     27      -1.5785      2.00000
     28      -1.2241      2.00000
     29      -0.0127      1.84351
     30       1.9090      0.00000
     31       3.7473      0.00000
     32       6.3527      0.00000
     33       7.2339      0.00000

 k-point     8 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.0242      2.00000
      2      -4.6992      2.00000
      3      -4.4379      2.00000
      4      -4.1028      2.00000
      5      -4.0426      2.00000
      6      -3.8269      2.00000
      7      -3.6713      2.00000
      8      -3.4170      2.00000
      9      -3.1819      2.00000
     10      -3.0053      2.00000
     11      -2.9688      2.00000
     12      -2.8322      2.00000
     13      -2.7247      2.00000
     14      -2.5585      2.00000
     15      -2.4019      2.00000
     16      -2.2357      2.00000
     17      -2.1913      2.00000
     18      -2.0814      2.00000
     19      -1.8954      2.00000
     20      -1.8402      2.00000
     21      -1.7852      2.00000
     22      -1.6951      2.00000
     23      -1.6076      2.00000
     24      -1.5189      2.00000
     25      -1.4696      2.00000
     26      -0.9428      2.00000
     27      -0.6591      2.00000
     28       0.0476      0.77388
     29       1.5548      0.00000
     30       3.4741      0.00000
     31       5.2348      0.00000
     32       5.8568      0.00000
     33       6.4520      0.00000

 k-point     9 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -4.6396      2.00000
      2      -4.5250      2.00000
      3      -4.2892      2.00000
      4      -4.1451      2.00000
      5      -4.0867      2.00000
      6      -3.8827      2.00000
      7      -3.7971      2.00000
      8      -3.4463      2.00000
      9      -3.1842      2.00000
     10      -3.0059      2.00000
     11      -2.8220      2.00000
     12      -2.8042      2.00000
     13      -2.7299      2.00000
     14      -2.4505      2.00000
     15      -2.3523      2.00000
     16      -2.0384      2.00000
     17      -1.9984      2.00000
     18      -1.8723      2.00000
     19      -1.7777      2.00000
     20      -1.7055      2.00000
     21      -1.6283      2.00000
     22      -1.5617      2.00000
     23      -1.5436      2.00000
     24      -1.5193      2.00000
     25      -1.4363      2.00000
     26       0.4288      0.00000
     27       1.0255      0.00000
     28       1.4888      0.00000
     29       1.9342      0.00000
     30       2.1949      0.00000
     31       4.1843      0.00000
     32       5.1126      0.00000
     33       5.8321      0.00000

 k-point    10 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -5.0670      2.00000
      2      -4.6497      2.00000
      3      -4.2457      2.00000
      4      -4.0415      2.00000
      5      -3.7301      2.00000
      6      -3.7210      2.00000
      7      -3.5268      2.00000
      8      -3.4381      2.00000
      9      -3.2597      2.00000
     10      -3.1719      2.00000
     11      -3.0545      2.00000
     12      -3.0352      2.00000
     13      -2.8039      2.00000
     14      -2.7782      2.00000
     15      -2.5933      2.00000
     16      -2.5743      2.00000
     17      -2.4006      2.00000
     18      -2.2271      2.00000
     19      -2.1377      2.00000
     20      -1.9692      2.00000
     21      -1.9126      2.00000
     22      -1.7446      2.00000
     23      -1.5678      2.00000
     24      -1.5392      2.00000
     25      -1.4772      2.00000
     26      -0.8783      2.00000
     27      -0.6143      2.00000
     28       0.0768      0.26521
     29       1.5231      0.00000
     30       3.5401      0.00000
     31       5.6943      0.00000
     32       7.5711      0.00000
     33       7.8782      0.00000

 k-point    11 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2785      2.00000
      2      -4.2100      2.00000
      3      -4.0210      2.00000
      4      -3.9227      2.00000
      5      -3.8715      2.00000
      6      -3.6678      2.00000
      7      -3.5819      2.00000
      8      -3.4249      2.00000
      9      -3.3387      2.00000
     10      -3.2710      2.00000
     11      -3.0369      2.00000
     12      -2.9424      2.00000
     13      -2.6759      2.00000
     14      -2.6390      2.00000
     15      -2.4762      2.00000
     16      -2.4327      2.00000
     17      -2.3770      2.00000
     18      -2.1972      2.00000
     19      -2.0010      2.00000
     20      -1.9268      2.00000
     21      -1.8317      2.00000
     22      -1.6638      2.00000
     23      -1.6020      2.00000
     24      -1.5370      2.00000
     25      -1.4853      2.00000
     26       0.7782      0.00000
     27       1.3272      0.00000
     28       2.2467      0.00000
     29       3.4407      0.00000
     30       4.0359      0.00000
     31       4.9218      0.00000
     32       5.9430      0.00000
     33       6.5429      0.00000

 k-point    12 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8910      2.00000
      2      -3.8564      2.00000
      3      -3.8564      2.00000
      4      -3.8004      2.00000
      5      -3.8004      2.00000
      6      -3.6726      2.00000
      7      -3.6675      2.00000
      8      -3.4973      2.00000
      9      -3.4973      2.00000
     10      -3.1632      2.00000
     11      -3.0427      2.00000
     12      -3.0427      2.00000
     13      -2.6545      2.00000
     14      -2.6431      2.00000
     15      -2.5993      2.00000
     16      -2.5992      2.00000
     17      -2.2701      2.00000
     18      -2.2701      2.00000
     19      -2.0937      2.00000
     20      -2.0252      2.00000
     21      -1.6936      2.00000
     22      -1.6936      2.00000
     23      -1.6810      2.00000
     24      -1.6056      2.00000
     25      -1.6056      2.00000
     26       3.3567      0.00000
     27       3.3567      0.00000
     28       3.5591      0.00000
     29       3.8648      0.00000
     30       4.3815      0.00000
     31       4.3816      0.00000
     32       5.2989      0.00000
     33       5.2989      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
 -8.174  -0.000  -0.000  -0.003  -0.000  -0.740   0.000   0.000
 -0.000  -8.123  -0.000   0.000  -0.003   0.000  -0.780   0.000
 -0.000  -0.000  -8.113  -0.000  -0.000   0.000   0.000  -0.789
 -0.003   0.000  -0.000  -8.123  -0.000   0.002  -0.000   0.000
 -0.000  -0.003  -0.000  -0.000  -8.174   0.000   0.002   0.000
 -0.740   0.000   0.000   0.002   0.000   7.506  -0.000  -0.000
  0.000  -0.780   0.000  -0.000   0.002  -0.000   7.535  -0.000
  0.000   0.000  -0.789   0.000   0.000  -0.000  -0.000   7.542
  0.002  -0.000   0.000  -0.780   0.000  -0.001   0.000  -0.000
  0.000   0.002   0.000   0.000  -0.740  -0.000  -0.001  -0.000
 -0.000   0.000  -0.010   0.000  -0.000  -0.000   0.000   0.004
 -0.000   0.000  -0.018   0.000  -0.000  -0.000   0.000   0.006
  0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.006  -0.000
 -0.000   0.000  -0.007   0.000  -0.000  -0.000  -0.000   0.007
  0.000  -0.000  -0.000  -0.007   0.000  -0.000  -0.000  -0.000
  0.000  -0.007  -0.000   0.000   0.000   0.000   0.007  -0.000
  0.000   0.000  -0.008   0.000   0.000  -0.000  -0.000   0.007
  0.000   0.000  -0.000  -0.007   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:            1
  1.906  -0.000  -0.000  -0.006   0.000  -0.016   0.000  -0.000   0.005   0.000   0.000   0.000   0.000   0.000   0.007  -0.000
 -0.000   1.928   0.000   0.000  -0.006   0.000  -0.033   0.000  -0.000   0.005   0.000  -0.000   0.011   0.000  -0.000  -0.009
 -0.000  -0.000   1.927  -0.000   0.000  -0.000   0.000  -0.028  -0.000  -0.000   0.003   0.012   0.000   0.049  -0.000  -0.000
 -0.006   0.000  -0.000   1.928   0.000   0.005   0.000  -0.000  -0.033   0.000  -0.000   0.000   0.000  -0.000   0.011   0.000
  0.000  -0.006   0.000   0.000   1.906   0.000   0.005  -0.000   0.000  -0.016   0.000  -0.000   0.007  -0.000   0.000  -0.001
 -0.016   0.000  -0.000   0.005   0.000   0.013  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.002  -0.000
  0.000  -0.033   0.000   0.000   0.005   0.000   0.009   0.000   0.000   0.000   0.000   0.000   0.016  -0.000   0.000  -0.001
 -0.000   0.000  -0.028  -0.000  -0.000  -0.000   0.000   0.013   0.000   0.000  -0.044   0.002   0.000   0.022   0.000  -0.000
  0.005  -0.000  -0.000  -0.033   0.000   0.000   0.000   0.000   0.009  -0.000  -0.000  -0.000   0.000   0.000   0.016  -0.000
  0.000   0.005  -0.000   0.000  -0.016   0.000   0.000   0.000  -0.000   0.013   0.000  -0.000   0.002   0.000   0.000  -0.000
  0.000   0.000   0.003  -0.000   0.000   0.000   0.000  -0.044  -0.000   0.000   1.679  -0.133   0.000   0.126  -0.000  -0.000
  0.000  -0.000   0.012   0.000  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.133   0.016  -0.000  -0.022   0.000   0.000
  0.000   0.011   0.000  -0.000   0.007  -0.000   0.016   0.000   0.000   0.002   0.000  -0.000   0.200  -0.000  -0.000  -0.012
  0.000   0.000   0.049  -0.000  -0.000   0.000  -0.000   0.022   0.000   0.000   0.126  -0.022  -0.000   0.125   0.000   0.000
  0.007  -0.000  -0.000   0.011  -0.000   0.002   0.000   0.000   0.016   0.000  -0.000   0.000   0.000   0.000   0.200  -0.000
 -0.000  -0.009  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.012   0.000  -0.000   0.001
  0.000   0.000  -0.013  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.018   0.002   0.000  -0.008  -0.000   0.000
 -0.001  -0.000   0.000  -0.009  -0.000  -0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.012   0.000


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


    CHARGE:  cpu time      0.0914: real time      0.0914
    FORLOC:  cpu time      0.0033: real time      0.0033
    FORNL :  cpu time      0.3853: real time      0.3853
    STRESS:  cpu time      0.8059: real time      0.8060
    FORCOR:  cpu time      0.0145: real time      0.0146
    FORHAR:  cpu time      0.0029: real time      0.0029
    MIXING:  cpu time      0.0189: real time      0.0189
    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   121.06547   121.06547   121.06547
  Ewald   37350.30142 37350.30142-40994.46882    -0.00000    -0.00000    -0.00000
  Hartree 39176.28243 39176.28243-38022.61420     0.00000    -0.00000    -0.00000
  E(xc)    -321.02065  -321.02064  -321.55805    -0.00001     0.00000     0.00000
  Local  -77138.42530-77138.42556 78401.52060     0.00022    -0.00000    -0.00000
  n-local  -115.58318  -101.62353  -109.76034     6.32789    -0.43499     0.19943
  augment   472.48299   472.48315   475.22525    -0.00013     0.00000     0.00000
  Kinetic   458.86533   434.18760   450.60136    -9.15799    -0.73170     0.57091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.39059    -1.39059     0.01128     0.00000     0.00000    -0.00000
  in kB     -14.75287   -14.75287     0.11963     0.00000     0.00000    -0.00000
  external pressure =       -9.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      151.02
      direct lattice vectors                 reciprocal lattice vectors
     2.570348949  0.000000000  0.000000000     0.389052234 -0.224619412  0.000000000
     1.285174475  2.225987487  0.000000000     0.000000000  0.449238824  0.000000000
     0.000000000  0.000000000 26.394724515     0.000000000  0.000000000  0.037886359

  length of vectors
     2.570348949  2.570348949 26.394724515     0.449238824  0.449238824  0.037886359


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.149E-05 -.859E-06 0.460E+04   0.786E-12 0.420E-12 -.460E+04   0.867E-17 0.347E-17 -.177E+01   0.123E-08 0.710E-09 0.130E-02
   -.202E-06 -.117E-06 0.231E+04   0.822E-14 -.661E-14 -.231E+04   0.000E+00 0.000E+00 -.714E+00   -.135E-09 -.779E-10 -.184E-03
   0.122E-05 0.702E-06 -.802E-04   -.123E-11 -.698E-12 -.125E-12   0.000E+00 0.000E+00 0.847E-21   -.494E-11 -.293E-11 0.143E-05
   -.133E-05 -.769E-06 -.231E+04   0.126E-11 0.686E-12 0.231E+04   0.173E-17 0.000E+00 0.714E+00   0.143E-09 0.823E-10 0.186E-03
   0.173E-06 0.997E-07 -.460E+04   -.770E-12 -.434E-12 0.460E+04   -.867E-17 -.260E-17 0.177E+01   -.122E-08 -.704E-09 -.130E-02
 -----------------------------------------------------------------------------------------------
   -.163E-05 -.942E-06 -.122E-03   0.460E-13 -.324E-13 0.909E-12   0.173E-17 0.867E-18 -.888E-15   0.125E-10 0.702E-11 0.418E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.57035      1.48399      9.00000        -0.000000      0.000000      0.023607
      0.00000      0.00000     11.09868        -0.000000      0.000000     -0.044096
      1.28517      0.74200     13.19736         0.000000     -0.000000      0.000000
      2.57035      1.48399     15.29604         0.000000     -0.000000      0.044096
      0.00000      0.00000     17.39472         0.000000      0.000000     -0.023607
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.000118


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -17.70606627 eV

  energy  without entropy=      -17.69940134  energy(sigma->0) =      -17.70273380
 


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


    POTLOK:  cpu time      0.4288: real time      0.4289


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




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


      MLFF:  cpu time      0.0006: real time      0.0012
    WAVPRE:  cpu time      0.0537: real time      0.0537
    FEWALD:  cpu time      0.0036: real time      0.0036
    ORTHCH:  cpu time      0.0645: real time      0.0645
     LOOP+:  cpu time     25.3490: real time     25.3539


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




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


    POTLOK:  cpu time      0.0114: real time      0.0114
    SETDIJ:  cpu time      0.4143: real time      0.4143
     EDDAV:  cpu time      0.5585: real time      0.5585
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0758: real time      0.0758
    MIXING:  cpu time      0.0147: real time      0.0147
    --------------------------------------------
      LOOP:  cpu time      1.0751: real time      1.0753

 eigenvalue-minimisations  :   825
 total energy-change (2. order) :-0.8927607E-04  (-0.6709913E-02)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1162023 magnetization 

 Broyden mixing:
  rms(total) = 0.17129E-02    rms(broyden)= 0.17110E-02
  rms(prec ) = 0.18085E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.80062063
  -Hartree energ DENC   =    -40330.57054479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61868180
  PAW double counting   =      6510.37522666    -7048.52182060
  entropy T*S    EENTRO =        -0.00683025
  eigenvalues    EBANDS =      -154.35300500
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70615563 eV

  energy without entropy =      -17.69932538  energy(sigma->0) =      -17.70274050


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




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


    POTLOK:  cpu time      0.0114: real time      0.0114
    SETDIJ:  cpu time      0.4146: real time      0.4147
     EDDAV:  cpu time      0.7016: real time      0.7023
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0751: real time      0.0751
    MIXING:  cpu time      0.0148: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time      1.2179: real time      1.2187

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.1103093E-03  (-0.1172937E-03)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1168501 magnetization 

 Broyden mixing:
  rms(total) = 0.16097E-02    rms(broyden)= 0.16092E-02
  rms(prec ) = 0.16561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5374
  0.5374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.80062063
  -Hartree energ DENC   =    -40330.55771729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61747524
  PAW double counting   =      6510.51431891    -7048.65792738
  entropy T*S    EENTRO =        -0.00680037
  eigenvalues    EBANDS =      -154.36775160
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70626594 eV

  energy without entropy =      -17.69946557  energy(sigma->0) =      -17.70286575


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




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


    POTLOK:  cpu time      0.0115: real time      0.0116
    SETDIJ:  cpu time      0.4143: real time      0.4144
     EDDAV:  cpu time      0.7041: real time      0.7042
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0760: real time      0.0761
    MIXING:  cpu time      0.0154: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time      1.2219: real time      1.2221

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) : 0.1189903E-05  (-0.1503125E-05)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1166590 magnetization 

 Broyden mixing:
  rms(total) = 0.12944E-02    rms(broyden)= 0.12944E-02
  rms(prec ) = 0.13233E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9858
  0.9858  0.9858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.80062063
  -Hartree energ DENC   =    -40330.57416746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61776276
  PAW double counting   =      6510.56165534    -7048.70920663
  entropy T*S    EENTRO =        -0.00680809
  eigenvalues    EBANDS =      -154.34763723
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70626475 eV

  energy without entropy =      -17.69945666  energy(sigma->0) =      -17.70286070


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




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


    POTLOK:  cpu time      0.0115: real time      0.0116
    SETDIJ:  cpu time      0.4137: real time      0.4138
     EDDAV:  cpu time      0.5723: real time      0.5723
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.9980: real time      0.9982

 eigenvalue-minimisations  :   857
 total energy-change (2. order) : 0.8738425E-06  (-0.7721116E-06)
 number of electron      55.0000005 magnetization 
 augmentation part       35.1166590 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33706.80062063
  -Hartree energ DENC   =    -40330.56391415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61754793
  PAW double counting   =      6510.61907409    -7048.76822628
  entropy T*S    EENTRO =        -0.00680196
  eigenvalues    EBANDS =      -154.35608007
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70626387 eV

  energy without entropy =      -17.69946191  energy(sigma->0) =      -17.70286289


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




 average (electrostatic) potential at core
  the test charge radii are     0.9430
  (the norm of the test charge is              1.0000)
       1 -70.9216       2 -71.2053       3 -71.2592       4 -71.2054       5 -70.9216
 
 
 
 E-fermi :   0.0381     XC(G=0):  -5.7245     alpha+bet : -5.2491

 val. band max:       -0.0103597651   @ k =   0.3333   0.1111   0.0000
 cond. band min:       0.0477003732   @ k =   0.4444   0.1111   0.0000
 fundamental gap:      0.0580601382
 Fermi energy:         0.0380709318

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9105      2.00000
      2      -8.0078      2.00000
      3      -6.7283      2.00000
      4      -5.4499      2.00000
      5      -4.9847      2.00000
      6      -3.0747      2.00000
      7      -3.0103      2.00000
      8      -2.9589      2.00000
      9      -2.9589      2.00000
     10      -2.8934      2.00000
     11      -2.8934      2.00000
     12      -2.8212      2.00000
     13      -2.8190      2.00000
     14      -2.8190      2.00000
     15      -2.5911      2.00000
     16      -2.5911      2.00000
     17      -2.5811      2.00000
     18      -2.5811      2.00000
     19      -2.4583      2.00000
     20      -2.1480      2.00000
     21      -2.1480      2.00000
     22      -2.0512      2.00000
     23      -2.0512      2.00000
     24      -1.8673      2.00000
     25      -1.8673      2.00000
     26      -1.6050      2.00000
     27      -1.6050      2.00000
     28      -1.5426      2.00000
     29      -1.5426      2.00000
     30      -0.8751      2.00000
     31      -0.1805      2.00000
     32       4.2637      0.00000
     33       4.6584      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5215      2.00000
      2      -7.6311      2.00000
      3      -6.3741      2.00000
      4      -5.1358      2.00000
      5      -4.7300      2.00000
      6      -3.2219      2.00000
      7      -3.1648      2.00000
      8      -3.0782      2.00000
      9      -2.9593      2.00000
     10      -2.8779      2.00000
     11      -2.8352      2.00000
     12      -2.8202      2.00000
     13      -2.7971      2.00000
     14      -2.7088      2.00000
     15      -2.6905      2.00000
     16      -2.6295      2.00000
     17      -2.6084      2.00000
     18      -2.5012      2.00000
     19      -2.4619      2.00000
     20      -2.2291      2.00000
     21      -2.1993      2.00000
     22      -2.0485      2.00000
     23      -2.0396      2.00000
     24      -1.9581      2.00000
     25      -1.8683      2.00000
     26      -1.8531      2.00000
     27      -1.6079      2.00000
     28      -1.5393      2.00000
     29      -1.4311      2.00000
     30      -0.2179      2.00000
     31       0.6878      0.00000
     32       4.5597      0.00000
     33       5.0272      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4120      2.00000
      2      -6.5833      2.00000
      3      -5.4571      2.00000
      4      -4.4305      2.00000
      5      -4.1678      2.00000
      6      -3.6060      2.00000
      7      -3.3734      2.00000
      8      -3.3214      2.00000
      9      -3.2111      2.00000
     10      -2.9895      2.00000
     11      -2.8543      2.00000
     12      -2.8345      2.00000
     13      -2.7223      2.00000
     14      -2.6956      2.00000
     15      -2.5383      2.00000
     16      -2.5032      2.00000
     17      -2.4569      2.00000
     18      -2.4150      2.00000
     19      -2.3450      2.00000
     20      -2.2573      2.00000
     21      -2.1902      2.00000
     22      -2.0586      2.00000
     23      -2.0467      2.00000
     24      -1.9547      2.00000
     25      -1.8578      2.00000
     26      -1.6371      2.00000
     27      -1.6177      2.00000
     28      -1.5313      2.00000
     29      -0.7278      2.00000
     30       0.9393      0.00000
     31       2.3897      0.00000
     32       5.4456      0.00000
     33       6.1324      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8744      2.00000
      2      -5.2994      2.00000
      3      -4.6943      2.00000
      4      -4.1879      2.00000
      5      -4.0290      2.00000
      6      -3.8719      2.00000
      7      -3.6338      2.00000
      8      -3.3625      2.00000
      9      -3.0891      2.00000
     10      -3.0683      2.00000
     11      -2.8611      2.00000
     12      -2.7708      2.00000
     13      -2.7460      2.00000
     14      -2.4703      2.00000
     15      -2.4570      2.00000
     16      -2.2337      2.00000
     17      -2.1553      2.00000
     18      -2.1504      2.00000
     19      -1.9699      2.00000
     20      -1.8918      2.00000
     21      -1.8648      2.00000
     22      -1.7952      2.00000
     23      -1.7929      2.00000
     24      -1.6636      2.00000
     25      -1.6367      2.00000
     26      -1.5836      2.00000
     27      -1.5070      2.00000
     28      -1.1561      2.00000
     29       0.3647      0.00000
     30       2.4256      0.00000
     31       4.5041      0.00000
     32       6.6095      0.00000
     33       7.1964      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8904      2.00000
      2      -4.6840      2.00000
      3      -4.5089      2.00000
      4      -4.2127      2.00000
      5      -4.1982      2.00000
      6      -4.0082      2.00000
      7      -3.8445      2.00000
      8      -3.4567      2.00000
      9      -3.0660      2.00000
     10      -2.9820      2.00000
     11      -2.8531      2.00000
     12      -2.6654      2.00000
     13      -2.6022      2.00000
     14      -2.5159      2.00000
     15      -2.1095      2.00000
     16      -2.0339      2.00000
     17      -1.8439      2.00000
     18      -1.7377      2.00000
     19      -1.6573      2.00000
     20      -1.6181      2.00000
     21      -1.5672      2.00000
     22      -1.5650      2.00000
     23      -1.5086      2.00000
     24      -1.3286      2.00000
     25      -1.3246      2.00000
     26      -0.8667      2.00000
     27      -0.2558      2.00000
     28       0.4051      0.00000
     29       1.6547      0.00000
     30       2.5417      0.00000
     31       4.2841      0.00000
     32       5.1322      0.00000
     33       5.7887      0.00000

 k-point     6 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -7.7692      2.00000
      2      -6.9135      2.00000
      3      -5.7262      2.00000
      4      -4.5999      2.00000
      5      -4.3000      2.00000
      6      -3.4233      2.00000
      7      -3.3844      2.00000
      8      -3.2783      2.00000
      9      -3.1723      2.00000
     10      -3.0234      2.00000
     11      -2.8719      2.00000
     12      -2.8011      2.00000
     13      -2.7743      2.00000
     14      -2.7212      2.00000
     15      -2.6361      2.00000
     16      -2.5614      2.00000
     17      -2.4442      2.00000
     18      -2.3915      2.00000
     19      -2.3408      2.00000
     20      -2.2933      2.00000
     21      -2.1726      2.00000
     22      -2.1159      2.00000
     23      -2.0933      2.00000
     24      -1.9456      2.00000
     25      -1.8986      2.00000
     26      -1.6784      2.00000
     27      -1.6409      2.00000
     28      -1.5713      2.00000
     29      -0.9193      2.00000
     30       0.6051      0.00000
     31       1.8885      0.00000
     32       5.1518      0.00000
     33       5.7653      0.00000

 k-point     7 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.4068      2.00000
      2      -5.6887      2.00000
      3      -4.8040      2.00000
      4      -4.1074      2.00000
      5      -3.8649      2.00000
      6      -3.6905      2.00000
      7      -3.4775      2.00000
      8      -3.4366      2.00000
      9      -3.3245      2.00000
     10      -3.1408      2.00000
     11      -2.9328      2.00000
     12      -2.8467      2.00000
     13      -2.8195      2.00000
     14      -2.8018      2.00000
     15      -2.6190      2.00000
     16      -2.5205      2.00000
     17      -2.3440      2.00000
     18      -2.2776      2.00000
     19      -2.2209      2.00000
     20      -2.0501      2.00000
     21      -1.9847      2.00000
     22      -1.8414      2.00000
     23      -1.8008      2.00000
     24      -1.7176      2.00000
     25      -1.6225      2.00000
     26      -1.5954      2.00000
     27      -1.5781      2.00000
     28      -1.2233      2.00000
     29      -0.0104      1.82926
     30       1.9103      0.00000
     31       3.7488      0.00000
     32       6.3524      0.00000
     33       7.2284      0.00000

 k-point     8 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.0219      2.00000
      2      -4.7002      2.00000
      3      -4.4397      2.00000
      4      -4.1041      2.00000
      5      -4.0416      2.00000
      6      -3.8282      2.00000
      7      -3.6728      2.00000
      8      -3.4189      2.00000
      9      -3.1827      2.00000
     10      -3.0050      2.00000
     11      -2.9669      2.00000
     12      -2.8322      2.00000
     13      -2.7244      2.00000
     14      -2.5593      2.00000
     15      -2.4035      2.00000
     16      -2.2370      2.00000
     17      -2.1923      2.00000
     18      -2.0821      2.00000
     19      -1.8952      2.00000
     20      -1.8389      2.00000
     21      -1.7843      2.00000
     22      -1.6945      2.00000
     23      -1.6070      2.00000
     24      -1.5188      2.00000
     25      -1.4692      2.00000
     26      -0.9422      2.00000
     27      -0.6596      2.00000
     28       0.0477      0.78534
     29       1.5578      0.00000
     30       3.4748      0.00000
     31       5.2354      0.00000
     32       5.8581      0.00000
     33       6.4510      0.00000

 k-point     9 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -4.6378      2.00000
      2      -4.5232      2.00000
      3      -4.2907      2.00000
      4      -4.1438      2.00000
      5      -4.0898      2.00000
      6      -3.8850      2.00000
      7      -3.7991      2.00000
      8      -3.4488      2.00000
      9      -3.1823      2.00000
     10      -3.0070      2.00000
     11      -2.8216      2.00000
     12      -2.8042      2.00000
     13      -2.7277      2.00000
     14      -2.4526      2.00000
     15      -2.3537      2.00000
     16      -2.0390      2.00000
     17      -1.9989      2.00000
     18      -1.8727      2.00000
     19      -1.7770      2.00000
     20      -1.7049      2.00000
     21      -1.6280      2.00000
     22      -1.5607      2.00000
     23      -1.5433      2.00000
     24      -1.5191      2.00000
     25      -1.4356      2.00000
     26       0.4298      0.00000
     27       1.0246      0.00000
     28       1.4884      0.00000
     29       1.9345      0.00000
     30       2.1949      0.00000
     31       4.1842      0.00000
     32       5.1162      0.00000
     33       5.8329      0.00000

 k-point    10 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -5.0646      2.00000
      2      -4.6521      2.00000
      3      -4.2480      2.00000
      4      -4.0407      2.00000
      5      -3.7289      2.00000
      6      -3.7208      2.00000
      7      -3.5278      2.00000
      8      -3.4404      2.00000
      9      -3.2616      2.00000
     10      -3.1730      2.00000
     11      -3.0535      2.00000
     12      -3.0360      2.00000
     13      -2.8049      2.00000
     14      -2.7786      2.00000
     15      -2.5931      2.00000
     16      -2.5744      2.00000
     17      -2.4010      2.00000
     18      -2.2279      2.00000
     19      -2.1386      2.00000
     20      -1.9675      2.00000
     21      -1.9116      2.00000
     22      -1.7438      2.00000
     23      -1.5676      2.00000
     24      -1.5385      2.00000
     25      -1.4770      2.00000
     26      -0.8778      2.00000
     27      -0.6147      2.00000
     28       0.0770      0.27079
     29       1.5261      0.00000
     30       3.5410      0.00000
     31       5.6957      0.00000
     32       7.5724      0.00000
     33       7.8788      0.00000

 k-point    11 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2762      2.00000
      2      -4.2082      2.00000
      3      -4.0228      2.00000
      4      -3.9226      2.00000
      5      -3.8727      2.00000
      6      -3.6699      2.00000
      7      -3.5838      2.00000
      8      -3.4250      2.00000
      9      -3.3400      2.00000
     10      -3.2731      2.00000
     11      -3.0357      2.00000
     12      -2.9431      2.00000
     13      -2.6761      2.00000
     14      -2.6392      2.00000
     15      -2.4773      2.00000
     16      -2.4337      2.00000
     17      -2.3781      2.00000
     18      -2.1978      2.00000
     19      -2.0002      2.00000
     20      -1.9254      2.00000
     21      -1.8306      2.00000
     22      -1.6631      2.00000
     23      -1.6019      2.00000
     24      -1.5362      2.00000
     25      -1.4847      2.00000
     26       0.7790      0.00000
     27       1.3261      0.00000
     28       2.2465      0.00000
     29       3.4422      0.00000
     30       4.0369      0.00000
     31       4.9207      0.00000
     32       5.9448      0.00000
     33       6.5432      0.00000

 k-point    12 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8874      2.00000
      2      -3.8552      2.00000
      3      -3.8552      2.00000
      4      -3.7977      2.00000
      5      -3.7977      2.00000
      6      -3.6773      2.00000
      7      -3.6718      2.00000
      8      -3.5009      2.00000
      9      -3.5009      2.00000
     10      -3.1621      2.00000
     11      -3.0444      2.00000
     12      -3.0444      2.00000
     13      -2.6549      2.00000
     14      -2.6433      2.00000
     15      -2.6000      2.00000
     16      -2.5999      2.00000
     17      -2.2714      2.00000
     18      -2.2714      2.00000
     19      -2.0919      2.00000
     20      -2.0224      2.00000
     21      -1.6925      2.00000
     22      -1.6925      2.00000
     23      -1.6815      2.00000
     24      -1.6050      2.00000
     25      -1.6050      2.00000
     26       3.3580      0.00000
     27       3.3580      0.00000
     28       3.5593      0.00000
     29       3.8637      0.00000
     30       4.3799      0.00000
     31       4.3799      0.00000
     32       5.2973      0.00000
     33       5.2973      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
 -8.174  -0.000  -0.000  -0.003  -0.000  -0.739   0.000   0.000
 -0.000  -8.123   0.000   0.000  -0.003   0.000  -0.779  -0.000
 -0.000   0.000  -8.113   0.000  -0.000   0.000  -0.000  -0.788
 -0.003   0.000   0.000  -8.123  -0.000   0.002  -0.000  -0.000
 -0.000  -0.003  -0.000  -0.000  -8.174   0.000   0.002   0.000
 -0.739   0.000   0.000   0.002   0.000   7.505  -0.000  -0.000
  0.000  -0.779  -0.000  -0.000   0.002  -0.000   7.534  -0.000
  0.000  -0.000  -0.788  -0.000   0.000  -0.000  -0.000   7.541
  0.002  -0.000  -0.000  -0.779   0.000  -0.001   0.000  -0.000
  0.000   0.002   0.000   0.000  -0.739  -0.000  -0.001  -0.000
 -0.000   0.000  -0.010   0.000  -0.000  -0.000   0.000   0.004
 -0.000   0.000  -0.018   0.000  -0.000  -0.000   0.000   0.006
  0.000  -0.007  -0.000   0.000   0.000  -0.000   0.006   0.000
  0.000   0.000  -0.007   0.000   0.000   0.000   0.000   0.007
  0.000   0.000  -0.000  -0.007   0.000  -0.000   0.000   0.000
  0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.007   0.000
 -0.000   0.000  -0.008   0.000  -0.000   0.000   0.000   0.007
  0.000  -0.000  -0.000  -0.007   0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.906  -0.000  -0.000  -0.006   0.000  -0.016   0.000  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000   0.007  -0.000
 -0.000   1.928   0.000   0.000  -0.006   0.000  -0.033   0.000  -0.000   0.005   0.000  -0.000   0.011   0.000  -0.000  -0.009
 -0.000  -0.000   1.927  -0.000   0.000  -0.000   0.000  -0.028  -0.000  -0.000   0.003   0.012   0.000   0.049  -0.000  -0.000
 -0.006   0.000  -0.000   1.928   0.000   0.005  -0.000  -0.000  -0.033   0.000  -0.000   0.000  -0.000  -0.000   0.011   0.000
  0.000  -0.006   0.000   0.000   1.906   0.000   0.005  -0.000   0.000  -0.016   0.000  -0.000   0.007  -0.000   0.000  -0.001
 -0.016   0.000  -0.000   0.005   0.000   0.013  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.002  -0.000
  0.000  -0.033   0.000  -0.000   0.005  -0.000   0.009   0.000   0.000   0.000   0.000   0.000   0.016  -0.000  -0.000  -0.001
 -0.000   0.000  -0.028  -0.000  -0.000  -0.000   0.000   0.013   0.000   0.000  -0.044   0.002   0.000   0.022   0.000  -0.000
  0.005  -0.000  -0.000  -0.033   0.000   0.000   0.000   0.000   0.009  -0.000  -0.000  -0.000   0.000   0.000   0.016  -0.000
  0.000   0.005  -0.000   0.000  -0.016  -0.000   0.000   0.000  -0.000   0.013   0.000  -0.000   0.002   0.000   0.000  -0.000
  0.000   0.000   0.003  -0.000   0.000   0.000   0.000  -0.044  -0.000   0.000   1.681  -0.134   0.000   0.127  -0.000  -0.000
 -0.000  -0.000   0.012   0.000  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.134   0.016  -0.000  -0.022   0.000   0.000
  0.000   0.011   0.000   0.000   0.007   0.000   0.016   0.000   0.000   0.002   0.000  -0.000   0.200   0.000   0.000  -0.012
  0.000   0.000   0.049  -0.000  -0.000   0.000  -0.000   0.022   0.000   0.000   0.127  -0.022  -0.000   0.125   0.000   0.000
  0.007   0.000  -0.000   0.011  -0.000   0.002   0.000  -0.000   0.016   0.000  -0.000   0.000   0.000   0.000   0.200   0.000
 -0.000  -0.009  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.012   0.000  -0.000   0.001
  0.000   0.000  -0.013  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.019   0.002   0.000  -0.008  -0.000   0.000
 -0.001  -0.000   0.000  -0.009  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.012   0.000


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


    CHARGE:  cpu time      0.0851: real time      0.0851
    FORLOC:  cpu time      0.0018: real time      0.0018
    FORNL :  cpu time      0.3843: real time      0.3844
    STRESS:  cpu time      0.8033: real time      0.8033
    FORCOR:  cpu time      0.0132: real time      0.0132
    FORHAR:  cpu time      0.0029: real time      0.0029
    MIXING:  cpu time      0.0155: real time      0.0155
    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   121.06547   121.06547   121.06547
  Ewald   37351.06478 37351.06478-40995.33269    -0.00000    -0.00000    -0.00000
  Hartree 39177.26538 39177.26538-38023.66759     0.00000    -0.00000    -0.00000
  E(xc)    -321.02277  -321.02276  -321.55950    -0.00001     0.00000     0.00000
  Local  -77140.19694-77140.19720 78403.45457     0.00022    -0.00000    -0.00000
  n-local  -115.55031  -101.60923  -109.73841     6.32501    -0.43608     0.19970
  augment   472.49059   472.49074   475.21375    -0.00013     0.00000     0.00000
  Kinetic   458.88001   434.19712   450.59666    -9.15989    -0.73344     0.57146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.37475    -1.37475     0.03226     0.00000    -0.00000    -0.00000
  in kB     -14.58491   -14.58491     0.34221     0.00000    -0.00000    -0.00000
  external pressure =       -9.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      151.02
      direct lattice vectors                 reciprocal lattice vectors
     2.570348949  0.000000000  0.000000000     0.389052234 -0.224619412  0.000000000
     1.285174475  2.225987487  0.000000000     0.000000000  0.449238824  0.000000000
     0.000000000  0.000000000 26.394724515     0.000000000  0.000000000  0.037886359

  length of vectors
     2.570348949  2.570348949 26.394724515     0.449238824  0.449238824  0.037886359


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.152E-05 -.877E-06 0.460E+04   0.759E-12 0.425E-12 -.460E+04   0.520E-17 0.867E-18 -.180E+01   0.171E-06 0.985E-07 0.115E-01
   -.196E-06 -.113E-06 0.230E+04   -.162E-13 -.359E-13 -.230E+04   0.347E-17 0.000E+00 -.656E+00   -.453E-06 -.261E-06 -.128E+00
   0.120E-05 0.692E-06 -.823E-04   -.103E-11 -.577E-12 0.347E-13   0.212E-21 0.000E+00 -.169E-20   -.146E-10 -.801E-11 0.183E-05
   -.140E-05 -.809E-06 -.230E+04   0.106E-11 0.588E-12 0.230E+04   0.173E-17 0.347E-17 0.656E+00   0.453E-06 0.262E-06 0.128E+00
   0.172E-06 0.993E-07 -.460E+04   -.732E-12 -.434E-12 0.460E+04   -.304E-17 -.867E-18 0.180E+01   -.170E-06 -.981E-07 -.115E-01
 -----------------------------------------------------------------------------------------------
   -.174E-05 -.101E-05 -.132E-03   0.460E-13 -.324E-13 0.000E+00   0.737E-17 0.347E-17 -.222E-15   0.113E-08 0.652E-09 -.190E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.57035      1.48399      9.00114         0.000000     -0.000000      0.013714
      2.57035      0.00000     11.09655         0.000000      0.000000     -0.026772
      1.28517      0.74200     13.19736        -0.000000     -0.000000      0.000000
      2.57035      1.48399     15.29817        -0.000000     -0.000000      0.026772
      0.00000      0.00000     17.39359        -0.000000     -0.000000     -0.013714
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.000134


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -17.70626387 eV

  energy  without entropy=      -17.69946191  energy(sigma->0) =      -17.70286289
 d Force = 0.1932618E-03[ 0.145E-03, 0.241E-03]  d Energy = 0.1976005E-03-0.434E-05
 d Force =-0.6628579E+00[-0.666E+00,-0.659E+00]  d Ewald  =-0.6628584E+00 0.482E-06
 


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


    POTLOK:  cpu time      0.4268: real time      0.4268


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


 Steepest descent step on ions:
 trial-energy change:   -0.000198  1 .order   -0.000193   -0.000241   -0.000145
  (g-gl).g = 0.241E-03      g.g   = 0.241E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.241E-03   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.98184  (harmonic =   2.50820) maximal distance =0.00421598
 next E    =   -17.706339   (d E  =  -0.00027)


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


      MLFF:  cpu time      0.0006: real time      0.0012
    WAVPRE:  cpu time      0.0455: real time      0.0456
    FEWALD:  cpu time      0.0035: real time      0.0035
    ORTHCH:  cpu time      0.0632: real time      0.0632
     LOOP+:  cpu time      6.7910: real time      6.7941


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




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


    POTLOK:  cpu time      0.0114: real time      0.0114
    SETDIJ:  cpu time      0.4151: real time      0.4151
     EDDAV:  cpu time      0.5501: real time      0.5501
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0152: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time      1.0713: real time      1.0714

 eigenvalue-minimisations  :   802
 total energy-change (2. order) : 0.2052928E-04  (-0.6465097E-02)
 number of electron      55.0000006 magnetization 
 augmentation part       35.1160863 magnetization 

 Broyden mixing:
  rms(total) = 0.17829E-02    rms(broyden)= 0.17810E-02
  rms(prec ) = 0.18943E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33707.45841454
  -Hartree energ DENC   =    -40331.20961713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.62035131
  PAW double counting   =      6510.72942446    -7048.88277512
  entropy T*S    EENTRO =        -0.00697941
  eigenvalues    EBANDS =      -154.36657878
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70624422 eV

  energy without entropy =      -17.69926480  energy(sigma->0) =      -17.70275451


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




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


    POTLOK:  cpu time      0.0129: real time      0.0130
    SETDIJ:  cpu time      0.4121: real time      0.4121
     EDDAV:  cpu time      0.7124: real time      0.7125
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0752: real time      0.0752
    MIXING:  cpu time      0.0149: real time      0.0149
    --------------------------------------------
      LOOP:  cpu time      1.2280: real time      1.2282

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1130395E-03  (-0.1222347E-03)
 number of electron      55.0000006 magnetization 
 augmentation part       35.1166383 magnetization 

 Broyden mixing:
  rms(total) = 0.15214E-02    rms(broyden)= 0.15209E-02
  rms(prec ) = 0.15747E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5765
  0.5765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33707.45841454
  -Hartree energ DENC   =    -40331.20060599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61947563
  PAW double counting   =      6510.86637684    -7049.01700031
  entropy T*S    EENTRO =        -0.00694147
  eigenvalues    EBANDS =      -154.37759243
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70635726 eV

  energy without entropy =      -17.69941579  energy(sigma->0) =      -17.70288652


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




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


    POTLOK:  cpu time      0.0115: real time      0.0115
    SETDIJ:  cpu time      0.4137: real time      0.4137
     EDDAV:  cpu time      0.6918: real time      0.6918
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0747: real time      0.0747
    MIXING:  cpu time      0.0150: real time      0.0150
    --------------------------------------------
      LOOP:  cpu time      1.2071: real time      1.2072

 eigenvalue-minimisations  :  1099
 total energy-change (2. order) : 0.1217275E-05  (-0.1991718E-05)
 number of electron      55.0000006 magnetization 
 augmentation part       35.1164472 magnetization 

 Broyden mixing:
  rms(total) = 0.11923E-02    rms(broyden)= 0.11922E-02
  rms(prec ) = 0.12225E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6330
  0.6330  0.6330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33707.45841454
  -Hartree energ DENC   =    -40331.22512355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61976001
  PAW double counting   =      6510.91057172    -7049.06502109
  entropy T*S    EENTRO =        -0.00695484
  eigenvalues    EBANDS =      -154.34951876
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70635604 eV

  energy without entropy =      -17.69940120  energy(sigma->0) =      -17.70287862


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




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


    POTLOK:  cpu time      0.0114: real time      0.0114
    SETDIJ:  cpu time      0.4127: real time      0.4127
     EDDAV:  cpu time      0.5458: real time      0.5459
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.9703: real time      0.9705

 eigenvalue-minimisations  :   803
 total energy-change (2. order) : 0.9103460E-06  (-0.4727985E-06)
 number of electron      55.0000006 magnetization 
 augmentation part       35.1164472 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.06547014
  Ewald energy   TEWEN  =     33707.45841454
  -Hartree energ DENC   =    -40331.21643258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       222.61972994
  PAW double counting   =      6510.93511128    -7049.09042767
  entropy T*S    EENTRO =        -0.00694633
  eigenvalues    EBANDS =      -154.35732022
  atomic energy  EATOM  =      6954.88604579
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.70635513 eV

  energy without entropy =      -17.69940880  energy(sigma->0) =      -17.70288196


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




 average (electrostatic) potential at core
  the test charge radii are     0.9430
  (the norm of the test charge is              1.0000)
       1 -70.9221       2 -71.2069       3 -71.2545       4 -71.2069       5 -70.9222
 
 
 
 E-fermi :   0.0389     XC(G=0):  -5.7212     alpha+bet : -5.2491

 val. band max:       -0.0077793321   @ k =   0.3333   0.1111   0.0000
 cond. band min:       0.0479623140   @ k =   0.4444   0.1111   0.0000
 fundamental gap:      0.0557416461
 Fermi energy:         0.0389291840

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9084      2.00000
      2      -8.0121      2.00000
      3      -6.7291      2.00000
      4      -5.4490      2.00000
      5      -4.9840      2.00000
      6      -3.0746      2.00000
      7      -3.0101      2.00000
      8      -2.9550      2.00000
      9      -2.9550      2.00000
     10      -2.8928      2.00000
     11      -2.8928      2.00000
     12      -2.8211      2.00000
     13      -2.8211      2.00000
     14      -2.8194      2.00000
     15      -2.5928      2.00000
     16      -2.5928      2.00000
     17      -2.5822      2.00000
     18      -2.5822      2.00000
     19      -2.4593      2.00000
     20      -2.1457      2.00000
     21      -2.1457      2.00000
     22      -2.0523      2.00000
     23      -2.0523      2.00000
     24      -1.8681      2.00000
     25      -1.8681      2.00000
     26      -1.6048      2.00000
     27      -1.6048      2.00000
     28      -1.5423      2.00000
     29      -1.5423      2.00000
     30      -0.8735      2.00000
     31      -0.1788      2.00000
     32       4.2623      0.00000
     33       4.6528      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5193      2.00000
      2      -7.6354      2.00000
      3      -6.3750      2.00000
      4      -5.1352      2.00000
      5      -4.7293      2.00000
      6      -3.2213      2.00000
      7      -3.1636      2.00000
      8      -3.0755      2.00000
      9      -2.9620      2.00000
     10      -2.8799      2.00000
     11      -2.8306      2.00000
     12      -2.8190      2.00000
     13      -2.7969      2.00000
     14      -2.7077      2.00000
     15      -2.6926      2.00000
     16      -2.6294      2.00000
     17      -2.6090      2.00000
     18      -2.5032      2.00000
     19      -2.4631      2.00000
     20      -2.2280      2.00000
     21      -2.1978      2.00000
     22      -2.0496      2.00000
     23      -2.0403      2.00000
     24      -1.9579      2.00000
     25      -1.8687      2.00000
     26      -1.8527      2.00000
     27      -1.6074      2.00000
     28      -1.5389      2.00000
     29      -1.4310      2.00000
     30      -0.2163      2.00000
     31       0.6894      0.00000
     32       4.5586      0.00000
     33       5.0217      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4098      2.00000
      2      -6.5874      2.00000
      3      -5.4584      2.00000
      4      -4.4302      2.00000
      5      -4.1668      2.00000
      6      -3.6055      2.00000
      7      -3.3748      2.00000
      8      -3.3185      2.00000
      9      -3.2132      2.00000
     10      -2.9904      2.00000
     11      -2.8544      2.00000
     12      -2.8342      2.00000
     13      -2.7221      2.00000
     14      -2.6930      2.00000
     15      -2.5382      2.00000
     16      -2.5005      2.00000
     17      -2.4569      2.00000
     18      -2.4185      2.00000
     19      -2.3470      2.00000
     20      -2.2575      2.00000
     21      -2.1907      2.00000
     22      -2.0571      2.00000
     23      -2.0467      2.00000
     24      -1.9547      2.00000
     25      -1.8580      2.00000
     26      -1.6368      2.00000
     27      -1.6169      2.00000
     28      -1.5307      2.00000
     29      -0.7264      2.00000
     30       0.9407      0.00000
     31       2.3912      0.00000
     32       5.4452      0.00000
     33       6.1272      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8720      2.00000
      2      -5.3025      2.00000
      3      -4.6957      2.00000
      4      -4.1886      2.00000
      5      -4.0265      2.00000
      6      -3.8738      2.00000
      7      -3.6348      2.00000
      8      -3.3643      2.00000
      9      -3.0900      2.00000
     10      -3.0658      2.00000
     11      -2.8609      2.00000
     12      -2.7683      2.00000
     13      -2.7461      2.00000
     14      -2.4734      2.00000
     15      -2.4575      2.00000
     16      -2.2343      2.00000
     17      -2.1554      2.00000
     18      -2.1513      2.00000
     19      -1.9684      2.00000
     20      -1.8916      2.00000
     21      -1.8641      2.00000
     22      -1.7961      2.00000
     23      -1.7925      2.00000
     24      -1.6633      2.00000
     25      -1.6369      2.00000
     26      -1.5829      2.00000
     27      -1.5063      2.00000
     28      -1.1555      2.00000
     29       0.3679      0.00000
     30       2.4266      0.00000
     31       4.5056      0.00000
     32       6.6106      0.00000
     33       7.1960      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8878      2.00000
      2      -4.6820      2.00000
      3      -4.5119      2.00000
      4      -4.2144      2.00000
      5      -4.1976      2.00000
      6      -4.0101      2.00000
      7      -3.8469      2.00000
      8      -3.4580      2.00000
      9      -3.0657      2.00000
     10      -2.9813      2.00000
     11      -2.8507      2.00000
     12      -2.6652      2.00000
     13      -2.6005      2.00000
     14      -2.5195      2.00000
     15      -2.1103      2.00000
     16      -2.0349      2.00000
     17      -1.8444      2.00000
     18      -1.7368      2.00000
     19      -1.6533      2.00000
     20      -1.6188      2.00000
     21      -1.5665      2.00000
     22      -1.5662      2.00000
     23      -1.5086      2.00000
     24      -1.3287      2.00000
     25      -1.3247      2.00000
     26      -0.8659      2.00000
     27      -0.2565      2.00000
     28       0.4049      0.00000
     29       1.6566      0.00000
     30       2.5425      0.00000
     31       4.2838      0.00000
     32       5.1340      0.00000
     33       5.7888      0.00000

 k-point     6 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -7.7670      2.00000
      2      -6.9177      2.00000
      3      -5.7273      2.00000
      4      -4.5995      2.00000
      5      -4.2991      2.00000
      6      -3.4228      2.00000
      7      -3.3848      2.00000
      8      -3.2745      2.00000
      9      -3.1748      2.00000
     10      -3.0253      2.00000
     11      -2.8719      2.00000
     12      -2.8012      2.00000
     13      -2.7739      2.00000
     14      -2.7188      2.00000
     15      -2.6359      2.00000
     16      -2.5597      2.00000
     17      -2.4463      2.00000
     18      -2.3931      2.00000
     19      -2.3406      2.00000
     20      -2.2932      2.00000
     21      -2.1736      2.00000
     22      -2.1157      2.00000
     23      -2.0924      2.00000
     24      -1.9460      2.00000
     25      -1.8982      2.00000
     26      -1.6780      2.00000
     27      -1.6410      2.00000
     28      -1.5704      2.00000
     29      -0.9183      2.00000
     30       0.6067      0.00000
     31       1.8899      0.00000
     32       5.1512      0.00000
     33       5.7600      0.00000

 k-point     7 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.4045      2.00000
      2      -5.6925      2.00000
      3      -4.8057      2.00000
      4      -4.1065      2.00000
      5      -3.8625      2.00000
      6      -3.6921      2.00000
      7      -3.4756      2.00000
      8      -3.4385      2.00000
      9      -3.3266      2.00000
     10      -3.1411      2.00000
     11      -2.9327      2.00000
     12      -2.8474      2.00000
     13      -2.8186      2.00000
     14      -2.8019      2.00000
     15      -2.6192      2.00000
     16      -2.5199      2.00000
     17      -2.3452      2.00000
     18      -2.2783      2.00000
     19      -2.2194      2.00000
     20      -2.0490      2.00000
     21      -1.9861      2.00000
     22      -1.8409      2.00000
     23      -1.8003      2.00000
     24      -1.7172      2.00000
     25      -1.6223      2.00000
     26      -1.5954      2.00000
     27      -1.5776      2.00000
     28      -1.2227      2.00000
     29      -0.0078      1.81354
     30       1.9115      0.00000
     31       3.7503      0.00000
     32       6.3525      0.00000
     33       7.2237      0.00000

 k-point     8 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.0192      2.00000
      2      -4.7010      2.00000
      3      -4.4417      2.00000
      4      -4.1058      2.00000
      5      -4.0396      2.00000
      6      -3.8305      2.00000
      7      -3.6741      2.00000
      8      -3.4204      2.00000
      9      -3.1833      2.00000
     10      -3.0037      2.00000
     11      -2.9645      2.00000
     12      -2.8325      2.00000
     13      -2.7248      2.00000
     14      -2.5605      2.00000
     15      -2.4054      2.00000
     16      -2.2373      2.00000
     17      -2.1924      2.00000
     18      -2.0821      2.00000
     19      -1.8948      2.00000
     20      -1.8381      2.00000
     21      -1.7841      2.00000
     22      -1.6941      2.00000
     23      -1.6054      2.00000
     24      -1.5186      2.00000
     25      -1.4693      2.00000
     26      -0.9414      2.00000
     27      -0.6604      2.00000
     28       0.0480      0.79834
     29       1.5608      0.00000
     30       3.4756      0.00000
     31       5.2364      0.00000
     32       5.8591      0.00000
     33       6.4499      0.00000

 k-point     9 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -4.6354      2.00000
      2      -4.5208      2.00000
      3      -4.2933      2.00000
      4      -4.1415      2.00000
      5      -4.0936      2.00000
      6      -3.8869      2.00000
      7      -3.8019      2.00000
      8      -3.4502      2.00000
      9      -3.1803      2.00000
     10      -3.0072      2.00000
     11      -2.8217      2.00000
     12      -2.8048      2.00000
     13      -2.7252      2.00000
     14      -2.4549      2.00000
     15      -2.3546      2.00000
     16      -2.0393      2.00000
     17      -1.9997      2.00000
     18      -1.8714      2.00000
     19      -1.7770      2.00000
     20      -1.7040      2.00000
     21      -1.6286      2.00000
     22      -1.5606      2.00000
     23      -1.5424      2.00000
     24      -1.5184      2.00000
     25      -1.4353      2.00000
     26       0.4309      0.00000
     27       1.0240      0.00000
     28       1.4878      0.00000
     29       1.9346      0.00000
     30       2.1951      0.00000
     31       4.1846      0.00000
     32       5.1195      0.00000
     33       5.8337      0.00000

 k-point    10 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -5.0620      2.00000
      2      -4.6542      2.00000
      3      -4.2508      2.00000
      4      -4.0394      2.00000
      5      -3.7279      2.00000
      6      -3.7191      2.00000
      7      -3.5299      2.00000
      8      -3.4435      2.00000
      9      -3.2628      2.00000
     10      -3.1735      2.00000
     11      -3.0514      2.00000
     12      -3.0374      2.00000
     13      -2.8059      2.00000
     14      -2.7786      2.00000
     15      -2.5932      2.00000
     16      -2.5743      2.00000
     17      -2.4015      2.00000
     18      -2.2271      2.00000
     19      -2.1391      2.00000
     20      -1.9662      2.00000
     21      -1.9111      2.00000
     22      -1.7434      2.00000
     23      -1.5655      2.00000
     24      -1.5390      2.00000
     25      -1.4773      2.00000
     26      -0.8768      2.00000
     27      -0.6156      2.00000
     28       0.0774      0.27624
     29       1.5291      0.00000
     30       3.5419      0.00000
     31       5.6971      0.00000
     32       7.5739      0.00000
     33       7.8801      0.00000

 k-point    11 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2733      2.00000
      2      -4.2055      2.00000
      3      -4.0250      2.00000
      4      -3.9224      2.00000
      5      -3.8738      2.00000
      6      -3.6728      2.00000
      7      -3.5859      2.00000
      8      -3.4247      2.00000
      9      -3.3412      2.00000
     10      -3.2748      2.00000
     11      -3.0335      2.00000
     12      -2.9447      2.00000
     13      -2.6764      2.00000
     14      -2.6391      2.00000
     15      -2.4783      2.00000
     16      -2.4342      2.00000
     17      -2.3788      2.00000
     18      -2.1970      2.00000
     19      -2.0000      2.00000
     20      -1.9245      2.00000
     21      -1.8295      2.00000
     22      -1.6628      2.00000
     23      -1.6007      2.00000
     24      -1.5358      2.00000
     25      -1.4845      2.00000
     26       0.7803      0.00000
     27       1.3246      0.00000
     28       2.2467      0.00000
     29       3.4434      0.00000
     30       4.0382      0.00000
     31       4.9198      0.00000
     32       5.9464      0.00000
     33       6.5437      0.00000

 k-point    12 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8837      2.00000
      2      -3.8530      2.00000
      3      -3.8530      2.00000
      4      -3.7940      2.00000
      5      -3.7940      2.00000
      6      -3.6829      2.00000
      7      -3.6770      2.00000
      8      -3.5058      2.00000
      9      -3.5058      2.00000
     10      -3.1628      2.00000
     11      -3.0443      2.00000
     12      -3.0443      2.00000
     13      -2.6553      2.00000
     14      -2.6434      2.00000
     15      -2.6006      2.00000
     16      -2.6006      2.00000
     17      -2.2717      2.00000
     18      -2.2716      2.00000
     19      -2.0907      2.00000
     20      -2.0204      2.00000
     21      -1.6920      2.00000
     22      -1.6920      2.00000
     23      -1.6800      2.00000
     24      -1.6049      2.00000
     25      -1.6048      2.00000
     26       3.3599      0.00000
     27       3.3599      0.00000
     28       3.5596      0.00000
     29       3.8621      0.00000
     30       4.3779      0.00000
     31       4.3780      0.00000
     32       5.2963      0.00000
     33       5.2963      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
 -8.174  -0.000  -0.000  -0.003  -0.000  -0.739   0.000   0.000
 -0.000  -8.124   0.000   0.000  -0.003   0.000  -0.779  -0.000
 -0.000   0.000  -8.114   0.000  -0.000   0.000  -0.000  -0.788
 -0.003   0.000   0.000  -8.124  -0.000   0.002  -0.000  -0.000
 -0.000  -0.003  -0.000  -0.000  -8.174   0.000   0.002   0.000
 -0.739   0.000   0.000   0.002   0.000   7.505  -0.000  -0.000
  0.000  -0.779  -0.000  -0.000   0.002  -0.000   7.534  -0.000
  0.000  -0.000  -0.788  -0.000   0.000  -0.000  -0.000   7.541
  0.002  -0.000  -0.000  -0.779   0.000  -0.001   0.000  -0.000
  0.000   0.002   0.000   0.000  -0.739  -0.000  -0.001  -0.000
 -0.000   0.000  -0.010   0.000  -0.000  -0.000   0.000   0.004
 -0.000   0.000  -0.017   0.000  -0.000  -0.000   0.000   0.006
  0.000  -0.007  -0.000   0.000   0.000  -0.000   0.006   0.000
  0.000   0.000  -0.007   0.000   0.000   0.000   0.000   0.007
  0.000   0.000  -0.000  -0.007   0.000  -0.000   0.000   0.000
  0.000  -0.007  -0.000  -0.000   0.000  -0.000   0.007   0.000
 -0.000   0.000  -0.008   0.000  -0.000   0.000   0.000   0.007
  0.000  -0.000  -0.000  -0.007   0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.906  -0.000  -0.000  -0.006   0.000  -0.016   0.000  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000   0.007  -0.000
 -0.000   1.928   0.000   0.000  -0.006   0.000  -0.033   0.000  -0.000   0.005   0.000  -0.000   0.011   0.000   0.000  -0.009
 -0.000  -0.000   1.927  -0.000   0.000  -0.000   0.000  -0.028  -0.000  -0.000   0.003   0.012   0.000   0.050  -0.000  -0.000
 -0.006   0.000   0.000   1.928   0.000   0.005   0.000  -0.000  -0.033   0.000  -0.000   0.000   0.000  -0.000   0.011  -0.000
  0.000  -0.006   0.000   0.000   1.906   0.000   0.005  -0.000   0.000  -0.016   0.000  -0.000   0.007  -0.000   0.000  -0.001
 -0.016   0.000  -0.000   0.005   0.000   0.013   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.002  -0.000
  0.000  -0.033   0.000  -0.000   0.005   0.000   0.009  -0.000   0.000   0.000   0.000   0.000   0.016  -0.000   0.000  -0.001
 -0.000   0.000  -0.028  -0.000  -0.000  -0.000   0.000   0.013   0.000   0.000  -0.043   0.002   0.000   0.022  -0.000  -0.000
  0.005  -0.000  -0.000  -0.033   0.000   0.000   0.000   0.000   0.009  -0.000  -0.000  -0.000   0.000   0.000   0.016  -0.000
  0.000   0.005  -0.000   0.000  -0.016  -0.000   0.000   0.000  -0.000   0.013   0.000  -0.000   0.002   0.000   0.000  -0.000
  0.000   0.000   0.003  -0.000   0.000   0.000   0.000  -0.043  -0.000   0.000   1.682  -0.134   0.000   0.127  -0.000  -0.000
 -0.000   0.000   0.012   0.000  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.134   0.016  -0.000  -0.023   0.000   0.000
  0.000   0.011   0.000   0.000   0.007   0.000   0.016   0.000   0.000   0.002   0.000  -0.000   0.201  -0.000   0.000  -0.012
  0.000   0.000   0.050  -0.000  -0.000   0.000  -0.000   0.022   0.000   0.000   0.127  -0.023  -0.000   0.126   0.000   0.000
  0.007  -0.000  -0.000   0.011   0.000   0.002   0.000  -0.000   0.016   0.000  -0.000   0.000   0.000   0.000   0.201  -0.000
 -0.000  -0.009  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.012   0.000  -0.000   0.001
  0.000   0.000  -0.013  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.019   0.002   0.000  -0.008  -0.000  -0.000
 -0.001  -0.000   0.000  -0.009  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.012   0.000


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


    CHARGE:  cpu time      0.0910: real time      0.0911
    FORLOC:  cpu time      0.0018: real time      0.0018
    FORNL :  cpu time      0.3849: real time      0.3849
    STRESS:  cpu time      0.8031: real time      0.8032
    FORCOR:  cpu time      0.0131: real time      0.0131
    FORHAR:  cpu time      0.0029: real time      0.0029
    MIXING:  cpu time      0.0149: real time      0.0149
    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   121.06547   121.06547   121.06547
  Ewald   37351.82421 37351.82421-40996.19375    -0.00000    -0.00000    -0.00000
  Hartree 39177.93784 39177.93784-38024.41691     0.00000    -0.00000    -0.00000
  E(xc)    -321.02497  -321.02496  -321.56111    -0.00001     0.00000     0.00000
  Local  -77141.65816-77141.65842 78405.07689     0.00022    -0.00000    -0.00000
  n-local  -115.53075  -101.60837  -109.73112     6.32157    -0.43760     0.20031
  augment   472.49744   472.49759   475.19971    -0.00013     0.00000     0.00000
  Kinetic   458.89564   434.20677   450.59241    -9.16182    -0.73531     0.57217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.37657    -1.37657     0.03160     0.00000    -0.00000    -0.00000
  in kB     -14.60416   -14.60416     0.33523     0.00000    -0.00000    -0.00000
  external pressure =       -9.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      151.02
      direct lattice vectors                 reciprocal lattice vectors
     2.570348949  0.000000000  0.000000000     0.389052234 -0.224619412  0.000000000
     1.285174475  2.225987487  0.000000000     0.000000000  0.449238824  0.000000000
     0.000000000  0.000000000 26.394724515     0.000000000  0.000000000  0.037886359

  length of vectors
     2.570348949  2.570348949 26.394724515     0.449238824  0.449238824  0.037886359


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.153E-05 -.881E-06 0.460E+04   0.827E-12 0.455E-12 -.460E+04   0.260E-17 0.867E-18 -.182E+01   0.210E-06 0.121E-06 0.105E-01
   -.190E-06 -.110E-06 0.230E+04   -.734E-13 -.350E-13 -.230E+04   -.173E-17 0.347E-17 -.623E+00   -.543E-06 -.314E-06 -.106E+00
   0.119E-05 0.688E-06 -.793E-04   -.101E-11 -.551E-12 -.340E-13   0.212E-21 0.000E+00 0.000E+00   -.421E-11 -.291E-11 -.158E-05
   -.143E-05 -.828E-06 -.230E+04   0.111E-11 0.571E-12 0.230E+04   0.173E-17 -.694E-17 0.623E+00   0.544E-06 0.314E-06 0.106E+00
   0.164E-06 0.949E-07 -.460E+04   -.810E-12 -.472E-12 0.460E+04   -.173E-17 0.000E+00 0.182E+01   -.209E-06 -.121E-06 -.105E-01
 -----------------------------------------------------------------------------------------------
   -.179E-05 -.104E-05 -.135E-03   0.460E-13 -.324E-13 -.909E-12   0.868E-18 -.260E-17 -.444E-15   0.114E-08 0.658E-09 -.113E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.57035      1.48399      9.00226         0.000000     -0.000000      0.002872
      0.00000      0.00000     11.09447        -0.000000     -0.000000     -0.007951
      1.28517      0.74200     13.19736        -0.000000     -0.000000      0.000000
      2.57035      1.48399     15.30026         0.000000      0.000000      0.007951
      0.00000      0.00000     17.39247        -0.000000     -0.000000     -0.002872
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.000147


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -17.70635513 eV

  energy  without entropy=      -17.69940880  energy(sigma->0) =      -17.70288196
 d Force = 0.9107185E-04[ 0.396E-04, 0.143E-03]  d Energy = 0.9125642E-04-0.185E-06
 d Force =-0.6577934E+00[-0.661E+00,-0.654E+00]  d Ewald  =-0.6577939E+00 0.463E-06
 


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


    POTLOK:  cpu time      0.4256: real time      0.4256


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time      6.6536: real time      6.6558
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   126145. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8173. kBytes
   fftplans                                :      22956. kBytes
   grid                                    :      35724. kBytes
   one-center                              :         77. kBytes
   wavefun                                 :      29215. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       40.411
                            User time (sec):       39.315
                          System time (sec):        1.096
                         Elapsed time (sec):       40.460
  
                   Maximum memory used (kb):     1609940.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       405530
                          Major page faults:            0
                 Voluntary context switches:         2325
