 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.24  19:19:29
 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-bulk
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = 2
   NSW = 120
   ISIF = 3
   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  0.000  0.000  0.000-   2 2.57   3 2.57   4 2.57   2 2.57   3 2.57   2 2.57   4 2.57   2 2.57
                             3 2.57   4 2.57   3 2.57   4 2.57
   2  0.000  0.500  0.500-   1 2.57   3 2.57   4 2.57   1 2.57   4 2.57   1 2.57   3 2.57   1 2.57
                             3 2.57   4 2.57   4 2.57   3 2.57
   3  0.500  0.000  0.500-   1 2.57   2 2.57   4 2.57   1 2.57   4 2.57   2 2.57   4 2.57   4 2.57
                             1 2.57   2 2.57   1 2.57   2 2.57
   4  0.500  0.500  0.000-   1 2.57   2 2.57   3 2.57   2 2.57   3 2.57   1 2.57   3 2.57   3 2.57
                             1 2.57   2 2.57   2 2.57   1 2.57
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.6400000000
  
  Lattice vectors:
  
 A1 = (   3.6400000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.6400000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.6400000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.6400000000
  
  Lattice vectors:
  
 A1 = (   1.8200000000,  -1.8200000000,   0.0000000000)
 A2 = (   1.8200000000,   0.0000000000,   1.8200000000)
 A3 = (   0.0000000000,  -1.8200000000,   1.8200000000)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.6400000000
  
  Lattice vectors:
  
 A1 = (   1.8200000000,  -1.8200000000,   0.0000000000)
 A2 = (   1.8200000000,   0.0000000000,   1.8200000000)
 A3 = (   0.0000000000,  -1.8200000000,   1.8200000000)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     4 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      12.0571

  direct lattice vectors                    reciprocal lattice vectors
     1.820000000 -1.820000000  0.000000000     0.274725275 -0.274725275 -0.274725275
     1.820000000  0.000000000  1.820000000     0.274725275  0.274725275  0.274725275
     0.000000000 -1.820000000  1.820000000    -0.274725275 -0.274725275  0.274725275

  length of vectors
     2.573868684  2.573868684  2.573868684     0.475838134  0.475838134  0.475838134

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000

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

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

 
 
 KPOINTS: Uniform Gamma mesh                      

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.030525031  0.000000000  0.000000000     0.111111111  0.000000000  0.000000000
     0.000000000  0.030525031  0.000000000     0.000000000  0.111111111  0.000000000
     0.000000000  0.000000000  0.030525031     0.000000000  0.000000000  0.111111111

  Length of vectors
     0.030525031  0.030525031  0.030525031

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     35 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
  0.111111  0.111111  0.000000     12.000000
  0.222222  0.111111  0.000000     24.000000
  0.333333  0.111111  0.000000     24.000000
  0.444444  0.111111  0.000000     24.000000
  0.222222  0.222222  0.000000     12.000000
  0.333333  0.222222  0.000000     24.000000
  0.444444  0.222222  0.000000     24.000000
  0.333333  0.333333  0.000000     12.000000
  0.444444  0.333333  0.000000     24.000000
  0.444444  0.444444  0.000000     12.000000
  0.111111  0.111111  0.111111      8.000000
  0.222222  0.111111  0.111111     24.000000
  0.333333  0.111111  0.111111     24.000000
  0.444444  0.111111  0.111111     24.000000
  0.222222  0.222222  0.111111     24.000000
  0.333333  0.222222  0.111111     48.000000
  0.444444  0.222222  0.111111     48.000000
  0.333333  0.333333  0.111111     24.000000
  0.444444  0.333333  0.111111     48.000000
  0.444444  0.444444  0.111111     24.000000
  0.222222  0.222222  0.222222      8.000000
  0.333333  0.222222  0.222222     24.000000
  0.444444  0.222222  0.222222     24.000000
  0.333333  0.333333  0.222222     24.000000
  0.444444  0.333333  0.222222     48.000000
  0.444444  0.444444  0.222222     24.000000
  0.333333  0.333333  0.333333      8.000000
  0.444444  0.333333  0.333333     24.000000
  0.444444  0.444444  0.333333     24.000000
  0.444444  0.444444  0.444444      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.030525  0.000000  0.000000      6.000000
  0.061050  0.000000  0.000000      6.000000
  0.091575  0.000000  0.000000      6.000000
  0.122100  0.000000  0.000000      6.000000
  0.030525  0.030525  0.000000     12.000000
  0.061050  0.030525  0.000000     24.000000
  0.091575  0.030525  0.000000     24.000000
  0.122100  0.030525  0.000000     24.000000
  0.061050  0.061050  0.000000     12.000000
  0.091575  0.061050  0.000000     24.000000
  0.122100  0.061050  0.000000     24.000000
  0.091575  0.091575  0.000000     12.000000
  0.122100  0.091575  0.000000     24.000000
  0.122100  0.122100  0.000000     12.000000
  0.030525  0.030525  0.030525      8.000000
  0.061050  0.030525  0.030525     24.000000
  0.091575  0.030525  0.030525     24.000000
  0.122100  0.030525  0.030525     24.000000
  0.061050  0.061050  0.030525     24.000000
  0.091575  0.061050  0.030525     48.000000
  0.122100  0.061050  0.030525     48.000000
  0.091575  0.091575  0.030525     24.000000
  0.122100  0.091575  0.030525     48.000000
  0.122100  0.122100  0.030525     24.000000
  0.061050  0.061050  0.061050      8.000000
  0.091575  0.061050  0.061050     24.000000
  0.122100  0.061050  0.061050     24.000000
  0.091575  0.091575  0.061050     24.000000
  0.122100  0.091575  0.061050     48.000000
  0.122100  0.122100  0.061050     24.000000
  0.091575  0.091575  0.091575      8.000000
  0.122100  0.091575  0.091575     24.000000
  0.122100  0.122100  0.091575     24.000000
  0.122100  0.122100  0.122100      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     35   k-points in BZ     NKDIM =     35   number of bands    NBANDS=     26
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13382
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  12.79, 12.79, 12.79 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.58, 25.58, 25.58 a.u.

 SYSTEM =  cu-bulk                                 
 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.   6.96  6.96  6.96*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   =      3    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=  -0.303E-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 =      44.0000    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 =  0.96E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.06        81.37
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.587782  3.000474 34.301011  2.521053
  Thomas-Fermi vector in A             =   2.686887
 
 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             4
 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 :       48.23
      direct lattice vectors                 reciprocal lattice vectors
     3.640000000  0.000000000  0.000000000     0.274725275  0.000000000  0.000000000
     0.000000000  3.640000000  0.000000000     0.000000000  0.274725275  0.000000000
     0.000000000  0.000000000  3.640000000     0.000000000  0.000000000  0.274725275

  length of vectors
     3.640000000  3.640000000  3.640000000     0.274725275  0.274725275  0.274725275


 
 k-points in units of 2pi/SCALE and weight: Uniform Gamma mesh                      
   0.00000000  0.00000000  0.00000000       0.001
   0.03052503  0.00000000  0.00000000       0.008
   0.06105006  0.00000000  0.00000000       0.008
   0.09157509  0.00000000  0.00000000       0.008
   0.12210012  0.00000000  0.00000000       0.008
   0.03052503  0.03052503  0.00000000       0.016
   0.06105006  0.03052503  0.00000000       0.033
   0.09157509  0.03052503  0.00000000       0.033
   0.12210012  0.03052503  0.00000000       0.033
   0.06105006  0.06105006  0.00000000       0.016
   0.09157509  0.06105006  0.00000000       0.033
   0.12210012  0.06105006  0.00000000       0.033
   0.09157509  0.09157509  0.00000000       0.016
   0.12210012  0.09157509  0.00000000       0.033
   0.12210012  0.12210012  0.00000000       0.016
   0.03052503  0.03052503  0.03052503       0.011
   0.06105006  0.03052503  0.03052503       0.033
   0.09157509  0.03052503  0.03052503       0.033
   0.12210012  0.03052503  0.03052503       0.033
   0.06105006  0.06105006  0.03052503       0.033
   0.09157509  0.06105006  0.03052503       0.066
   0.12210012  0.06105006  0.03052503       0.066
   0.09157509  0.09157509  0.03052503       0.033
   0.12210012  0.09157509  0.03052503       0.066
   0.12210012  0.12210012  0.03052503       0.033
   0.06105006  0.06105006  0.06105006       0.011
   0.09157509  0.06105006  0.06105006       0.033
   0.12210012  0.06105006  0.06105006       0.033
   0.09157509  0.09157509  0.06105006       0.033
   0.12210012  0.09157509  0.06105006       0.066
   0.12210012  0.12210012  0.06105006       0.033
   0.09157509  0.09157509  0.09157509       0.011
   0.12210012  0.09157509  0.09157509       0.033
   0.12210012  0.12210012  0.09157509       0.033
   0.12210012  0.12210012  0.12210012       0.011
 
 k-points in reciprocal lattice and weights: Uniform Gamma mesh                      
   0.00000000  0.00000000  0.00000000       0.001
   0.11111111  0.00000000  0.00000000       0.008
   0.22222222  0.00000000  0.00000000       0.008
   0.33333333  0.00000000  0.00000000       0.008
   0.44444444  0.00000000  0.00000000       0.008
   0.11111111  0.11111111  0.00000000       0.016
   0.22222222  0.11111111  0.00000000       0.033
   0.33333333  0.11111111  0.00000000       0.033
   0.44444444  0.11111111  0.00000000       0.033
   0.22222222  0.22222222  0.00000000       0.016
   0.33333333  0.22222222  0.00000000       0.033
   0.44444444  0.22222222  0.00000000       0.033
   0.33333333  0.33333333  0.00000000       0.016
   0.44444444  0.33333333  0.00000000       0.033
   0.44444444  0.44444444  0.00000000       0.016
   0.11111111  0.11111111  0.11111111       0.011
   0.22222222  0.11111111  0.11111111       0.033
   0.33333333  0.11111111  0.11111111       0.033
   0.44444444  0.11111111  0.11111111       0.033
   0.22222222  0.22222222  0.11111111       0.033
   0.33333333  0.22222222  0.11111111       0.066
   0.44444444  0.22222222  0.11111111       0.066
   0.33333333  0.33333333  0.11111111       0.033
   0.44444444  0.33333333  0.11111111       0.066
   0.44444444  0.44444444  0.11111111       0.033
   0.22222222  0.22222222  0.22222222       0.011
   0.33333333  0.22222222  0.22222222       0.033
   0.44444444  0.22222222  0.22222222       0.033
   0.33333333  0.33333333  0.22222222       0.033
   0.44444444  0.33333333  0.22222222       0.066
   0.44444444  0.44444444  0.22222222       0.033
   0.33333333  0.33333333  0.33333333       0.011
   0.44444444  0.33333333  0.33333333       0.033
   0.44444444  0.44444444  0.33333333       0.033
   0.44444444  0.44444444  0.44444444       0.011
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.50000000  0.50000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  1.82000000  1.82000000
   1.82000000  0.00000000  1.82000000
   1.82000000  1.82000000  0.00000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1365
 k-point     2 :   0.1111 0.0000 0.0000  plane waves:    1378
 k-point     3 :   0.2222 0.0000 0.0000  plane waves:    1406
 k-point     4 :   0.3333 0.0000 0.0000  plane waves:    1426
 k-point     5 :   0.4444 0.0000 0.0000  plane waves:    1414
 k-point     6 :   0.1111 0.1111 0.0000  plane waves:    1396
 k-point     7 :   0.2222 0.1111 0.0000  plane waves:    1399
 k-point     8 :   0.3333 0.1111 0.0000  plane waves:    1402
 k-point     9 :   0.4444 0.1111 0.0000  plane waves:    1420
 k-point    10 :   0.2222 0.2222 0.0000  plane waves:    1412
 k-point    11 :   0.3333 0.2222 0.0000  plane waves:    1403
 k-point    12 :   0.4444 0.2222 0.0000  plane waves:    1407
 k-point    13 :   0.3333 0.3333 0.0000  plane waves:    1404
 k-point    14 :   0.4444 0.3333 0.0000  plane waves:    1412
 k-point    15 :   0.4444 0.4444 0.0000  plane waves:    1410
 k-point    16 :   0.1111 0.1111 0.1111  plane waves:    1397
 k-point    17 :   0.2222 0.1111 0.1111  plane waves:    1403
 k-point    18 :   0.3333 0.1111 0.1111  plane waves:    1401
 k-point    19 :   0.4444 0.1111 0.1111  plane waves:    1422
 k-point    20 :   0.2222 0.2222 0.1111  plane waves:    1409
 k-point    21 :   0.3333 0.2222 0.1111  plane waves:    1404
 k-point    22 :   0.4444 0.2222 0.1111  plane waves:    1419
 k-point    23 :   0.3333 0.3333 0.1111  plane waves:    1410
 k-point    24 :   0.4444 0.3333 0.1111  plane waves:    1421
 k-point    25 :   0.4444 0.4444 0.1111  plane waves:    1416
 k-point    26 :   0.2222 0.2222 0.2222  plane waves:    1415
 k-point    27 :   0.3333 0.2222 0.2222  plane waves:    1423
 k-point    28 :   0.4444 0.2222 0.2222  plane waves:    1420
 k-point    29 :   0.3333 0.3333 0.2222  plane waves:    1422
 k-point    30 :   0.4444 0.3333 0.2222  plane waves:    1416
 k-point    31 :   0.4444 0.4444 0.2222  plane waves:    1423
 k-point    32 :   0.3333 0.3333 0.3333  plane waves:    1424
 k-point    33 :   0.4444 0.3333 0.3333  plane waves:    1419
 k-point    34 :   0.4444 0.4444 0.3333  plane waves:    1409
 k-point    35 :   0.4444 0.4444 0.4444  plane waves:    1418

 maximum and minimum number of plane-waves per node :      1426     1365

 maximum number of plane-waves:      1426
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


 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    74862. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7278. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :         62. kBytes
   wavefun                                 :      21810. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0003
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      44.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         12893 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.487
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0022: real time      0.0022


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




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


    POTLOK:  cpu time      0.0398: real time      0.0399
    SETDIJ:  cpu time      0.3296: real time      0.3299
     EDDAV:  cpu time      1.2963: real time      1.2966
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6665: real time      1.6672

 eigenvalue-minimisations  :  1876
 total energy-change (2. order) : 0.3383871E+03  (-0.2117015E+04)
 number of electron      44.0000000 magnetization 
 augmentation part       44.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1463.94425046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.91156337
  PAW double counting   =      4912.82663951    -5336.19386850
  entropy T*S    EENTRO =        -0.00165495
  eigenvalues    EBANDS =       625.56979383
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       338.38705472 eV

  energy without entropy =      338.38870967  energy(sigma->0) =      338.38788220


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




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


     EDDAV:  cpu time      1.0341: real time      1.0344
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0350: real time      1.0353

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.3293640E+03  (-0.3239700E+03)
 number of electron      44.0000000 magnetization 
 augmentation part       44.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1463.94425046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.91156337
  PAW double counting   =      4912.82663951    -5336.19386850
  entropy T*S    EENTRO =        -0.00395899
  eigenvalues    EBANDS =       296.20814125
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         9.02309810 eV

  energy without entropy =        9.02705709  energy(sigma->0) =        9.02507759


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




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


     EDDAV:  cpu time      1.0818: real time      1.0821
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0828: real time      1.0830

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2688890E+02  (-0.2587608E+02)
 number of electron      44.0000000 magnetization 
 augmentation part       44.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1463.94425046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.91156337
  PAW double counting   =      4912.82663951    -5336.19386850
  entropy T*S    EENTRO =        -0.00246627
  eigenvalues    EBANDS =       269.31774380
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.86580663 eV

  energy without entropy =      -17.86334036  energy(sigma->0) =      -17.86457350


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




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


     EDDAV:  cpu time      1.1927: real time      1.1930
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1937: real time      1.1940

 eigenvalue-minimisations  :  2150
 total energy-change (2. order) :-0.6133118E+00  (-0.6115146E+00)
 number of electron      44.0000000 magnetization 
 augmentation part       44.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1463.94425046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.91156337
  PAW double counting   =      4912.82663951    -5336.19386850
  entropy T*S    EENTRO =        -0.00216933
  eigenvalues    EBANDS =       268.70413501
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.47911848 eV

  energy without entropy =      -18.47694915  energy(sigma->0) =      -18.47803382


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




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


     EDDAV:  cpu time      1.2649: real time      1.2652
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1177: real time      0.1177
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.3877: real time      1.3880

 eigenvalue-minimisations  :  2362
 total energy-change (2. order) :-0.7377613E-02  (-0.7376869E-02)
 number of electron      44.0000001 magnetization 
 augmentation part       25.9661152 magnetization 

 Broyden mixing:
  rms(total) = 0.15254E+01    rms(broyden)= 0.15253E+01
  rms(prec ) = 0.35709E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1463.94425046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       182.91156337
  PAW double counting   =      4912.82663951    -5336.19386850
  entropy T*S    EENTRO =        -0.00216614
  eigenvalues    EBANDS =       268.69675420
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.48649609 eV

  energy without entropy =      -18.48432996  energy(sigma->0) =      -18.48541303


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




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


    POTLOK:  cpu time      0.0059: real time      0.0060
    SETDIJ:  cpu time      0.3257: real time      0.3257
     EDDAV:  cpu time      1.0947: real time      1.0949
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1083: real time      0.1083
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.5397: real time      1.5400

 eigenvalue-minimisations  :  1938
 total energy-change (2. order) : 0.2125637E+01  (-0.4113226E+01)
 number of electron      44.0000002 magnetization 
 augmentation part       29.2572445 magnetization 

 Broyden mixing:
  rms(total) = 0.78371E+00    rms(broyden)= 0.78362E+00
  rms(prec ) = 0.16739E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6615
  0.6615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1351.95015936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       177.36585102
  PAW double counting   =      4978.00276358    -5379.10089961
  entropy T*S    EENTRO =        -0.00141006
  eigenvalues    EBANDS =       142.10416325
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.36085925 eV

  energy without entropy =      -16.35944920  energy(sigma->0) =      -16.36015423


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




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


    POTLOK:  cpu time      0.0060: real time      0.0061
    SETDIJ:  cpu time      0.3253: real time      0.3254
     EDDAV:  cpu time      1.1281: real time      1.1283
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1095: real time      0.1095
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.5742: real time      1.5745

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1403978E+01  (-0.7271750E+00)
 number of electron      44.0000002 magnetization 
 augmentation part       28.0326192 magnetization 

 Broyden mixing:
  rms(total) = 0.92097E-01    rms(broyden)= 0.92038E-01
  rms(prec ) = 0.22874E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3101
  1.9745  0.6458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1386.05545510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       179.15210201
  PAW double counting   =      5073.99397562    -5494.22776832
  entropy T*S    EENTRO =        -0.00217065
  eigenvalues    EBANDS =       194.96360295
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95688157 eV

  energy without entropy =      -14.95471092  energy(sigma->0) =      -14.95579624


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




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


    POTLOK:  cpu time      0.0054: real time      0.0055
    SETDIJ:  cpu time      0.3257: real time      0.3258
     EDDAV:  cpu time      1.2588: real time      1.2591
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1098: real time      0.1099
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.7052: real time      1.7056

 eigenvalue-minimisations  :  2326
 total energy-change (2. order) : 0.2260618E-01  (-0.1400803E-01)
 number of electron      44.0000002 magnetization 
 augmentation part       27.9480371 magnetization 

 Broyden mixing:
  rms(total) = 0.85840E-01    rms(broyden)= 0.85835E-01
  rms(prec ) = 0.20523E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2901
  0.7158  0.7716  2.3828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1377.59904422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.81808150
  PAW double counting   =      5212.47869550    -5642.20880311
  entropy T*S    EENTRO =        -0.00216422
  eigenvalues    EBANDS =       196.36012723
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.93427539 eV

  energy without entropy =      -14.93211117  energy(sigma->0) =      -14.93319328


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




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


    POTLOK:  cpu time      0.0064: real time      0.0065
    SETDIJ:  cpu time      0.3254: real time      0.3254
     EDDAV:  cpu time      1.1257: real time      1.1259
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1067: real time      0.1067
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.5693: real time      1.5697

 eigenvalue-minimisations  :  2014
 total energy-change (2. order) : 0.1279999E-01  (-0.4495724E-02)
 number of electron      44.0000002 magnetization 
 augmentation part       28.0608805 magnetization 

 Broyden mixing:
  rms(total) = 0.43018E-02    rms(broyden)= 0.42927E-02
  rms(prec ) = 0.80297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5592
  0.6832  0.9074  2.6436  2.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1370.90247595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.50970257
  PAW double counting   =      5247.34901525    -5678.60312117
  entropy T*S    EENTRO =        -0.00217392
  eigenvalues    EBANDS =       191.50874590
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92147540 eV

  energy without entropy =      -14.91930149  energy(sigma->0) =      -14.92038844


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




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


    POTLOK:  cpu time      0.0053: real time      0.0053
    SETDIJ:  cpu time      0.3251: real time      0.3252
     EDDAV:  cpu time      1.2342: real time      1.2344
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1090: real time      0.1090
    MIXING:  cpu time      0.0044: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.6789: real time      1.6793

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) :-0.1526309E-03  (-0.1463089E-03)
 number of electron      44.0000002 magnetization 
 augmentation part       28.0561889 magnetization 

 Broyden mixing:
  rms(total) = 0.15031E-02    rms(broyden)= 0.15030E-02
  rms(prec ) = 0.27365E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5286
  2.6519  2.5064  0.6807  0.9021  0.9021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1371.25590510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.52706078
  PAW double counting   =      5241.75819661    -5672.90756394
  entropy T*S    EENTRO =        -0.00217123
  eigenvalues    EBANDS =       191.73992293
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92162803 eV

  energy without entropy =      -14.91945680  energy(sigma->0) =      -14.92054242


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




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


    POTLOK:  cpu time      0.0061: real time      0.0061
    SETDIJ:  cpu time      0.3261: real time      0.3261
     EDDAV:  cpu time      1.2113: real time      1.2115
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1102: real time      0.1102
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.6590: real time      1.6593

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) : 0.1562875E-05  (-0.4259017E-05)
 number of electron      44.0000002 magnetization 
 augmentation part       28.0579947 magnetization 

 Broyden mixing:
  rms(total) = 0.29049E-03    rms(broyden)= 0.29028E-03
  rms(prec ) = 0.65175E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5290
  2.6281  2.4668  0.6820  0.9406  1.0814  1.3749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1371.30470296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.52905902
  PAW double counting   =      5238.42000676    -5669.46325456
  entropy T*S    EENTRO =        -0.00217201
  eigenvalues    EBANDS =       191.68060534
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92162647 eV

  energy without entropy =      -14.91945446  energy(sigma->0) =      -14.92054046


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




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


    POTLOK:  cpu time      0.0053: real time      0.0053
    SETDIJ:  cpu time      0.3254: real time      0.3255
     EDDAV:  cpu time      0.8495: real time      0.8496
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1075: real time      0.1075
    MIXING:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      1.2931: real time      1.2934

 eigenvalue-minimisations  :  1322
 total energy-change (2. order) :-0.3052660E-05  (-0.1520784E-06)
 number of electron      44.0000002 magnetization 
 augmentation part       28.0580272 magnetization 

 Broyden mixing:
  rms(total) = 0.76639E-04    rms(broyden)= 0.76616E-04
  rms(prec ) = 0.14814E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5708
  2.6938  2.3822  2.3822  0.6820  1.0185  0.9184  0.9184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1371.25069828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.52668791
  PAW double counting   =      5239.13838061    -5670.22761203
  entropy T*S    EENTRO =        -0.00217203
  eigenvalues    EBANDS =       191.67495237
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92162952 eV

  energy without entropy =      -14.91945749  energy(sigma->0) =      -14.92054351


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




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


    POTLOK:  cpu time      0.0053: real time      0.0054
    SETDIJ:  cpu time      0.3259: real time      0.3259
     EDDAV:  cpu time      0.6954: real time      0.6956
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0274: real time      1.0277

 eigenvalue-minimisations  :   950
 total energy-change (2. order) :-0.4584642E-06  (-0.8966935E-08)
 number of electron      44.0000002 magnetization 
 augmentation part       28.0580272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.62081377
  Ewald energy   TEWEN  =     -4389.31081847
  -Hartree energ DENC   =     -1371.25121056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.52660526
  PAW double counting   =      5239.20087671    -5670.29107195
  entropy T*S    EENTRO =        -0.00217202
  eigenvalues    EBANDS =       191.67651067
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92162998 eV

  energy without entropy =      -14.91945796  energy(sigma->0) =      -14.92054397


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




 average (electrostatic) potential at core
  the test charge radii are     0.9430
  (the norm of the test charge is              1.0000)
       1 -63.9077       2 -63.9077       3 -63.9077       4 -63.9077
 
 
 
 E-fermi :   7.2896     XC(G=0): -12.6063     alpha+bet :-13.1493

 val. band max:        7.2411154740   @ k =   0.3333   0.3333   0.0000
 cond. band min:       7.3022145730   @ k =   0.3333   0.3333   0.1111
 fundamental gap:      0.0610990990
 Fermi energy:         7.2895889886

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.8629      2.00000
      2       2.5719      2.00000
      3       2.5719      2.00000
      4       2.5719      2.00000
      5       3.0177      2.00000
      6       3.0177      2.00000
      7       3.0177      2.00000
      8       4.3667      2.00000
      9       4.3667      2.00000
     10       4.3667      2.00000
     11       5.1625      2.00000
     12       5.1625      2.00000
     13       5.6951      2.00000
     14       5.6951      2.00000
     15       5.6951      2.00000
     16       5.8516      2.00000
     17       5.8516      2.00000
     18       5.8516      2.00000
     19       5.8516      2.00000
     20       5.8516      2.00000
     21       5.8516      2.00000
     22       8.8455      0.00000
     23       8.8455      0.00000
     24       8.8455      0.00000
     25      14.3019      0.00000
     26      14.3019      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.7151      2.00000
      2       2.5676      2.00000
      3       2.6396      2.00000
      4       2.6396      2.00000
      5       3.0563      2.00000
      6       3.0587      2.00000
      7       3.0587      2.00000
      8       4.3238      2.00000
      9       4.4011      2.00000
     10       4.4011      2.00000
     11       5.1238      2.00000
     12       5.1782      2.00000
     13       5.6102      2.00000
     14       5.6102      2.00000
     15       5.6449      2.00000
     16       5.6449      2.00000
     17       5.6787      2.00000
     18       5.7924      2.00000
     19       5.7924      2.00000
     20       5.8517      2.00000
     21       5.8517      2.00000
     22       7.9946      0.00000
     23       9.2198      0.00000
     24       9.2198      0.00000
     25      14.3573      0.00000
     26      14.3573      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.2775      2.00000
      2       2.4990      2.00000
      3       2.8252      2.00000
      4       2.8252      2.00000
      5       3.1680      2.00000
      6       3.1827      2.00000
      7       3.1827      2.00000
      8       4.2011      2.00000
      9       4.5029      2.00000
     10       4.5029      2.00000
     11       5.0157      2.00000
     12       5.1015      2.00000
     13       5.1015      2.00000
     14       5.2235      2.00000
     15       5.5034      2.00000
     16       5.5034      2.00000
     17       5.6289      2.00000
     18       5.6289      2.00000
     19       5.6315      2.00000
     20       5.8519      2.00000
     21       5.8519      2.00000
     22       6.4873      2.00000
     23      10.1255      0.00000
     24      10.1255      0.00000
     25      14.5329      0.00000
     26      14.5329      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.5705      2.00000
      2       2.1636      2.00000
      3       3.0708      2.00000
      4       3.0708      2.00000
      5       3.3412      2.00000
      6       3.3931      2.00000
      7       3.3931      2.00000
      8       4.0153      2.00000
      9       4.5640      2.00000
     10       4.5640      2.00000
     11       4.6671      2.00000
     12       4.6671      2.00000
     13       4.8663      2.00000
     14       5.2906      2.00000
     15       5.2933      2.00000
     16       5.3076      2.00000
     17       5.3076      2.00000
     18       5.3962      2.00000
     19       5.3962      2.00000
     20       5.5596      2.00000
     21       5.8521      2.00000
     22       5.8521      2.00000
     23      11.3194      0.00000
     24      11.3194      0.00000
     25      14.8540      0.00000
     26      14.8540      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.3554      2.00000
      2       1.3686      2.00000
      3       3.2626      2.00000
      4       3.2626      2.00000
      5       3.5571      2.00000
      6       3.6936      2.00000
      7       3.6936      2.00000
      8       3.7912      2.00000
      9       4.0858      2.00000
     10       4.0858      2.00000
     11       4.7384      2.00000
     12       4.7767      2.00000
     13       4.8838      2.00000
     14       4.8838      2.00000
     15       5.1357      2.00000
     16       5.1357      2.00000
     17       5.1481      2.00000
     18       5.1481      2.00000
     19       5.3795      2.00000
     20       5.4720      2.00000
     21       5.8523      2.00000
     22       5.8523      2.00000
     23      12.7054      0.00000
     24      12.7054      0.00000
     25      14.2446      0.00000
     26      14.2446      0.00000

 k-point     6 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -1.5684      2.00000
      2       2.6383      2.00000
      3       2.6383      2.00000
      4       2.7044      2.00000
      5       3.0959      2.00000
      6       3.0959      2.00000
      7       3.0971      2.00000
      8       4.3008      2.00000
      9       4.4172      2.00000
     10       4.4292      2.00000
     11       5.1139      2.00000
     12       5.1714      2.00000
     13       5.4479      2.00000
     14       5.4999      2.00000
     15       5.4999      2.00000
     16       5.5985      2.00000
     17       5.6598      2.00000
     18       5.6598      2.00000
     19       5.7922      2.00000
     20       5.7922      2.00000
     21       5.8134      2.00000
     22       8.3608      0.00000
     23       8.3608      0.00000
     24       9.5537      0.00000
     25      14.4133      0.00000
     26      15.5308      0.00000

 k-point     7 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -1.1343      2.00000
      2       2.5792      2.00000
      3       2.8329      2.00000
      4       2.8824      2.00000
      5       3.2036      2.00000
      6       3.2126      2.00000
      7       3.2157      2.00000
      8       4.1928      2.00000
      9       4.5088      2.00000
     10       4.5092      2.00000
     11       4.9903      2.00000
     12       5.0207      2.00000
     13       5.0257      2.00000
     14       5.2188      2.00000
     15       5.2474      2.00000
     16       5.4668      2.00000
     17       5.5136      2.00000
     18       5.6157      2.00000
     19       5.6282      2.00000
     20       5.7917      2.00000
     21       5.7931      2.00000
     22       6.9173      2.00000
     23       9.1868      0.00000
     24      10.3995      0.00000
     25      14.5802      0.00000
     26      15.8196      0.00000

 k-point     8 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -0.4336      2.00000
      2       2.2589      2.00000
      3       3.0935      2.00000
      4       3.1226      2.00000
      5       3.3705      2.00000
      6       3.4012      2.00000
      7       3.4186      2.00000
      8       4.0172      2.00000
      9       4.4673      2.00000
     10       4.5307      2.00000
     11       4.6087      2.00000
     12       4.6696      2.00000
     13       4.8559      2.00000
     14       4.9239      2.00000
     15       5.2841      2.00000
     16       5.3060      2.00000
     17       5.3189      2.00000
     18       5.3953      2.00000
     19       5.4926      2.00000
     20       5.7889      2.00000
     21       5.7908      2.00000
     22       5.9206      2.00000
     23      10.2211      0.00000
     24      11.5521      0.00000
     25      14.1345      0.00000
     26      15.0043      0.00000

 k-point     9 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1       0.4822      2.00000
      2       1.4807      2.00000
      3       3.3056      2.00000
      4       3.3181      2.00000
      5       3.5782      2.00000
      6       3.6584      2.00000
      7       3.7073      2.00000
      8       3.8029      2.00000
      9       4.0136      2.00000
     10       4.0813      2.00000
     11       4.5991      2.00000
     12       4.6027      2.00000
     13       4.8844      2.00000
     14       4.9930      2.00000
     15       5.1352      2.00000
     16       5.1393      2.00000
     17       5.1537      2.00000
     18       5.2352      2.00000
     19       5.4192      2.00000
     20       5.5668      2.00000
     21       5.7887      2.00000
     22       5.7897      2.00000
     23      11.3923      0.00000
     24      12.6966      0.00000
     25      12.9122      0.00000
     26      14.4355      0.00000

 k-point    10 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -0.7111      2.00000
      2       2.8019      2.00000
      3       2.8019      2.00000
      4       3.0380      2.00000
      5       3.3030      2.00000
      6       3.3111      2.00000
      7       3.3111      2.00000
      8       4.1369      2.00000
      9       4.5291      2.00000
     10       4.5610      2.00000
     11       4.7208      2.00000
     12       4.7208      2.00000
     13       4.7753      2.00000
     14       4.9960      2.00000
     15       5.2681      2.00000
     16       5.3609      2.00000
     17       5.4890      2.00000
     18       5.4890      2.00000
     19       5.6264      2.00000
     20       5.6264      2.00000
     21       5.7009      2.00000
     22       7.6799      0.00000
     23       7.6799      0.00000
     24      11.1386      0.00000
     25      13.8532      0.00000
     26      14.8843      0.00000

 k-point    11 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1      -0.0309      2.00000
      2       2.5255      2.00000
      3       3.1090      2.00000
      4       3.2539      2.00000
      5       3.4375      2.00000
      6       3.4581      2.00000
      7       3.4917      2.00000
      8       4.0085      2.00000
      9       4.2469      2.00000
     10       4.4250      2.00000
     11       4.4375      2.00000
     12       4.5351      2.00000
     13       4.6938      2.00000
     14       4.9378      2.00000
     15       5.2106      2.00000
     16       5.3057      2.00000
     17       5.3783      2.00000
     18       5.3936      2.00000
     19       5.4072      2.00000
     20       5.6243      2.00000
     21       5.6496      2.00000
     22       6.5362      2.00000
     23       8.5668      0.00000
     24      12.2016      0.00000
     25      12.2037      0.00000
     26      15.2306      0.00000

 k-point    12 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1       0.8509      2.00000
      2       1.8000      2.00000
      3       3.3891      2.00000
      4       3.4726      2.00000
      5       3.5607      2.00000
      6       3.6394      2.00000
      7       3.7448      2.00000
      8       3.8321      2.00000
      9       3.8526      2.00000
     10       4.0633      2.00000
     11       4.3608      2.00000
     12       4.4547      2.00000
     13       4.8938      2.00000
     14       4.9989      2.00000
     15       5.0983      2.00000
     16       5.1368      2.00000
     17       5.1375      2.00000
     18       5.1838      2.00000
     19       5.6092      2.00000
     20       5.6240      2.00000
     21       5.6296      2.00000
     22       5.9201      2.00000
     23       9.5847      0.00000
     24      10.7799      0.00000
     25      13.5030      0.00000
     26      14.9871      0.00000

 k-point    13 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1       0.6093      2.00000
      2       2.8981      2.00000
      3       2.8981      2.00000
      4       3.3745      2.00000
      5       3.5441      2.00000
      6       3.6021      2.00000
      7       3.6021      2.00000
      8       3.9596      2.00000
      9       4.0999      2.00000
     10       4.0999      2.00000
     11       4.2459      2.00000
     12       4.4731      2.00000
     13       4.7762      2.00000
     14       4.8768      2.00000
     15       5.0951      2.00000
     16       5.2099      2.00000
     17       5.2099      2.00000
     18       5.3950      2.00000
     19       5.3950      2.00000
     20       5.5215      2.00000
     21       5.6240      2.00000
     22       7.2411      1.82964
     23       7.2411      1.82964
     24      10.5248      0.00000
     25      13.1828      0.00000
     26      15.6689      0.00000

 k-point    14 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.4218      2.00000
      2       2.2680      2.00000
      3       3.2477      2.00000
      4       3.4058      2.00000
      5       3.6893      2.00000
      6       3.7329      2.00000
      7       3.7956      2.00000
      8       3.8524      2.00000
      9       3.8611      2.00000
     10       4.0213      2.00000
     11       4.1803      2.00000
     12       4.3521      2.00000
     13       4.8950      2.00000
     14       4.9338      2.00000
     15       5.0052      2.00000
     16       5.0399      2.00000
     17       5.0507      2.00000
     18       5.1509      2.00000
     19       5.4072      2.00000
     20       5.4433      2.00000
     21       5.9317      2.00000
     22       6.4058      2.00000
     23       8.0885      0.00000
     24       9.1600      0.00000
     25      14.4140      0.00000
     26      15.8500      0.00000

 k-point    15 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1       2.1090      2.00000
      2       2.7687      2.00000
      3       2.7687      2.00000
      4       3.1612      2.00000
      5       3.8430      2.00000
      6       3.8430      2.00000
      7       3.8681      2.00000
      8       3.9025      2.00000
      9       3.9461      2.00000
     10       4.0521      2.00000
     11       4.0521      2.00000
     12       4.2416      2.00000
     13       4.8294      2.00000
     14       4.9011      2.00000
     15       4.9086      2.00000
     16       4.9086      2.00000
     17       5.0309      2.00000
     18       5.1952      2.00000
     19       5.1952      2.00000
     20       5.2901      2.00000
     21       6.3718      2.00000
     22       7.0354      2.00000
     23       7.0354      2.00000
     24       7.9175      0.00000
     25      15.5848      0.00000
     26      16.9738      0.00000

 k-point    16 :       0.1111    0.1111    0.1111
  band No.  band energies     occupation 
      1      -1.4230      2.00000
      2       2.7052      2.00000
      3       2.7052      2.00000
      4       2.7052      2.00000
      5       3.1332      2.00000
      6       3.1332      2.00000
      7       3.1332      2.00000
      8       4.2809      2.00000
      9       4.4413      2.00000
     10       4.4413      2.00000
     11       5.1376      2.00000
     12       5.1376      2.00000
     13       5.3569      2.00000
     14       5.3569      2.00000
     15       5.3569      2.00000
     16       5.5444      2.00000
     17       5.5444      2.00000
     18       5.5444      2.00000
     19       5.7989      2.00000
     20       5.7989      2.00000
     21       5.7989      2.00000
     22       8.6706      0.00000
     23       8.6706      0.00000
     24       8.6706      0.00000
     25      15.6154      0.00000
     26      15.6154      0.00000

 k-point    17 :       0.2222    0.1111    0.1111
  band No.  band energies     occupation 
      1      -0.9927      2.00000
      2       2.6529      2.00000
      3       2.8893      2.00000
      4       2.8893      2.00000
      5       3.2382      2.00000
      6       3.2453      2.00000
      7       3.2453      2.00000
      8       4.1865      2.00000
      9       4.5094      2.00000
     10       4.5140      2.00000
     11       4.9222      2.00000
     12       4.9222      2.00000
     13       5.0515      2.00000
     14       5.0864      2.00000
     15       5.2050      2.00000
     16       5.4022      2.00000
     17       5.4289      2.00000
     18       5.4289      2.00000
     19       5.7492      2.00000
     20       5.7770      2.00000
     21       5.7770      2.00000
     22       7.2084      1.97834
     23       9.4220      0.00000
     24       9.4220      0.00000
     25      15.8228      0.00000
     26      15.8231      0.00000

 k-point    18 :       0.3333    0.1111    0.1111
  band No.  band energies     occupation 
      1      -0.2994      2.00000
      2       2.3449      2.00000
      3       3.1399      2.00000
      4       3.1399      2.00000
      5       3.4012      2.00000
      6       3.4247      2.00000
      7       3.4247      2.00000
      8       4.0227      2.00000
      9       4.4502      2.00000
     10       4.4502      2.00000
     11       4.5876      2.00000
     12       4.6349      2.00000
     13       4.7113      2.00000
     14       4.9929      2.00000
     15       5.2082      2.00000
     16       5.2677      2.00000
     17       5.2677      2.00000
     18       5.3060      2.00000
     19       5.6633      2.00000
     20       5.7574      2.00000
     21       5.7574      2.00000
     22       6.1095      2.00000
     23      10.4023      0.00000
     24      10.4023      0.00000
     25      14.3739      0.00000
     26      14.3739      0.00000

 k-point    19 :       0.4444    0.1111    0.1111
  band No.  band energies     occupation 
      1       0.6043      2.00000
      2       1.5852      2.00000
      3       3.3601      2.00000
      4       3.3601      2.00000
      5       3.6028      2.00000
      6       3.6337      2.00000
      7       3.6337      2.00000
      8       3.8189      2.00000
      9       4.0569      2.00000
     10       4.0569      2.00000
     11       4.5159      2.00000
     12       4.5493      2.00000
     13       4.7999      2.00000
     14       4.9977      2.00000
     15       5.1253      2.00000
     16       5.1253      2.00000
     17       5.1368      2.00000
     18       5.4266      2.00000
     19       5.4907      2.00000
     20       5.5510      2.00000
     21       5.7489      2.00000
     22       5.7489      2.00000
     23      11.4975      0.00000
     24      11.4975      0.00000
     25      12.9610      0.00000
     26      12.9610      0.00000

 k-point    20 :       0.2222    0.2222    0.1111
  band No.  band energies     occupation 
      1      -0.5751      2.00000
      2       2.8544      2.00000
      3       2.8544      2.00000
      4       3.0399      2.00000
      5       3.3357      2.00000
      6       3.3428      2.00000
      7       3.3428      2.00000
      8       4.1404      2.00000
      9       4.5264      2.00000
     10       4.5438      2.00000
     11       4.6719      2.00000
     12       4.6719      2.00000
     13       4.7012      2.00000
     14       5.0542      2.00000
     15       5.2432      2.00000
     16       5.2793      2.00000
     17       5.3027      2.00000
     18       5.3027      2.00000
     19       5.7301      2.00000
     20       5.7301      2.00000
     21       5.7318      2.00000
     22       7.8651      0.00000
     23       7.8651      0.00000
     24      10.0376      0.00000
     25      14.1099      0.00000
     26      16.1974      0.00000

 k-point    21 :       0.3333    0.2222    0.1111
  band No.  band energies     occupation 
      1       0.0943      2.00000
      2       2.5790      2.00000
      3       3.1255      2.00000
      4       3.2406      2.00000
      5       3.4687      2.00000
      6       3.4958      2.00000
      7       3.5077      2.00000
      8       4.0271      2.00000
      9       4.2688      2.00000
     10       4.3896      2.00000
     11       4.4118      2.00000
     12       4.5291      2.00000
     13       4.6240      2.00000
     14       5.0446      2.00000
     15       5.1134      2.00000
     16       5.1408      2.00000
     17       5.1861      2.00000
     18       5.3840      2.00000
     19       5.6351      2.00000
     20       5.6782      2.00000
     21       5.6790      2.00000
     22       6.6321      2.00000
     23       8.6970      0.00000
     24      10.8362      0.00000
     25      12.5301      0.00000
     26      14.8858      0.00000

 k-point    22 :       0.4444    0.2222    0.1111
  band No.  band energies     occupation 
      1       0.9576      2.00000
      2       1.8782      2.00000
      3       3.3835      2.00000
      4       3.4530      2.00000
      5       3.5386      2.00000
      6       3.6225      2.00000
      7       3.6788      2.00000
      8       3.8641      2.00000
      9       4.0248      2.00000
     10       4.1198      2.00000
     11       4.3488      2.00000
     12       4.4452      2.00000
     13       4.7463      2.00000
     14       4.9148      2.00000
     15       5.0384      2.00000
     16       5.0615      2.00000
     17       5.1958      2.00000
     18       5.4537      2.00000
     19       5.5790      2.00000
     20       5.6471      2.00000
     21       5.6475      2.00000
     22       5.9098      2.00000
     23       9.6693      0.00000
     24      10.7399      0.00000
     25      12.2954      0.00000
     26      13.4484      0.00000

 k-point    23 :       0.3333    0.3333    0.1111
  band No.  band energies     occupation 
      1       0.7164      2.00000
      2       2.8843      2.00000
      3       2.8843      2.00000
      4       3.2960      2.00000
      5       3.5991      2.00000
      6       3.6554      2.00000
      7       3.6554      2.00000
      8       4.0013      2.00000
      9       4.1450      2.00000
     10       4.1450      2.00000
     11       4.2803      2.00000
     12       4.4741      2.00000
     13       4.6406      2.00000
     14       5.0011      2.00000
     15       5.0275      2.00000
     16       5.0275      2.00000
     17       5.0418      2.00000
     18       5.5548      2.00000
     19       5.5548      2.00000
     20       5.5873      2.00000
     21       5.5930      2.00000
     22       7.3022      0.72101
     23       7.3022      0.72101
     24      10.4264      0.00000
     25      12.0779      0.00000
     26      15.6735      0.00000

 k-point    24 :       0.4444    0.3333    0.1111
  band No.  band energies     occupation 
      1       1.4963      2.00000
      2       2.2921      2.00000
      3       3.1439      2.00000
      4       3.2760      2.00000
      5       3.7380      2.00000
      6       3.7986      2.00000
      7       3.8099      2.00000
      8       3.9275      2.00000
      9       4.0280      2.00000
     10       4.1479      2.00000
     11       4.2031      2.00000
     12       4.3598      2.00000
     13       4.7057      2.00000
     14       4.8461      2.00000
     15       4.9092      2.00000
     16       4.9319      2.00000
     17       5.1513      2.00000
     18       5.3641      2.00000
     19       5.5045      2.00000
     20       5.5175      2.00000
     21       5.8968      2.00000
     22       6.3952      2.00000
     23       8.1296      0.00000
     24       9.1770      0.00000
     25      12.9988      0.00000
     26      14.2217      0.00000

 k-point    25 :       0.4444    0.4444    0.1111
  band No.  band energies     occupation 
      1       2.1267      2.00000
      2       2.7109      2.00000
      3       2.7109      2.00000
      4       3.0383      2.00000
      5       3.9420      2.00000
      6       3.9747      2.00000
      7       3.9747      2.00000
      8       3.9810      2.00000
      9       4.0965      2.00000
     10       4.0965      2.00000
     11       4.1160      2.00000
     12       4.2615      2.00000
     13       4.6906      2.00000
     14       4.7793      2.00000
     15       4.7793      2.00000
     16       4.7939      2.00000
     17       5.1834      2.00000
     18       5.3292      2.00000
     19       5.3292      2.00000
     20       5.3913      2.00000
     21       6.3378      2.00000
     22       7.0262      2.00000
     23       7.0262      2.00000
     24       7.9217      0.00000
     25      14.0047      0.00000
     26      15.2445      0.00000

 k-point    26 :       0.2222    0.2222    0.2222
  band No.  band energies     occupation 
      1      -0.1755      2.00000
      2       2.9843      2.00000
      3       2.9843      2.00000
      4       2.9843      2.00000
      5       3.4438      2.00000
      6       3.4438      2.00000
      7       3.4438      2.00000
      8       4.1325      2.00000
      9       4.5140      2.00000
     10       4.5140      2.00000
     11       4.5140      2.00000
     12       4.5254      2.00000
     13       4.5254      2.00000
     14       5.1074      2.00000
     15       5.1074      2.00000
     16       5.1074      2.00000
     17       5.1916      2.00000
     18       5.1916      2.00000
     19       5.7600      2.00000
     20       5.7600      2.00000
     21       5.7600      2.00000
     22       8.3559      0.00000
     23       8.3559      0.00000
     24       8.3559      0.00000
     25      14.6323      0.00000
     26      14.6323      0.00000

 k-point    27 :       0.3333    0.2222    0.2222
  band No.  band energies     occupation 
      1       0.4583      2.00000
      2       2.7070      2.00000
      3       3.1288      2.00000
      4       3.1288      2.00000
      5       3.5974      2.00000
      6       3.5974      2.00000
      7       3.6186      2.00000
      8       4.0781      2.00000
      9       4.3156      2.00000
     10       4.3156      2.00000
     11       4.3370      2.00000
     12       4.5074      2.00000
     13       4.5460      2.00000
     14       4.9182      2.00000
     15       4.9841      2.00000
     16       4.9841      2.00000
     17       5.2089      2.00000
     18       5.3575      2.00000
     19       5.7153      2.00000
     20       5.7153      2.00000
     21       5.7349      2.00000
     22       6.9555      2.00000
     23       9.0355      0.00000
     24       9.0355      0.00000
     25      13.0149      0.00000
     26      13.0149      0.00000

 k-point    28 :       0.4444    0.2222    0.2222
  band No.  band energies     occupation 
      1       1.2589      2.00000
      2       2.0849      2.00000
      3       3.2325      2.00000
      4       3.2325      2.00000
      5       3.6931      2.00000
      6       3.6931      2.00000
      7       3.8094      2.00000
      8       3.9678      2.00000
      9       4.2230      2.00000
     10       4.2230      2.00000
     11       4.3134      2.00000
     12       4.4152      2.00000
     13       4.6204      2.00000
     14       4.7484      2.00000
     15       4.8979      2.00000
     16       4.8979      2.00000
     17       5.4483      2.00000
     18       5.5188      2.00000
     19       5.6509      2.00000
     20       5.6663      2.00000
     21       5.6663      2.00000
     22       6.0003      2.00000
     23       9.7305      0.00000
     24       9.7305      0.00000
     25      11.8490      0.00000
     26      11.8490      0.00000

 k-point    29 :       0.3333    0.3333    0.2222
  band No.  band energies     occupation 
      1       1.0202      2.00000
      2       2.8406      2.00000
      3       2.8406      2.00000
      4       3.0858      2.00000
      5       3.7573      2.00000
      6       3.8092      2.00000
      7       3.8092      2.00000
      8       4.1374      2.00000
      9       4.2661      2.00000
     10       4.2661      2.00000
     11       4.3592      2.00000
     12       4.4704      2.00000
     13       4.5126      2.00000
     14       4.8071      2.00000
     15       4.8071      2.00000
     16       4.8221      2.00000
     17       5.2547      2.00000
     18       5.5126      2.00000
     19       5.6846      2.00000
     20       5.6990      2.00000
     21       5.6990      2.00000
     22       7.4926      0.00000
     23       7.4926      0.00000
     24       9.3494      0.00000
     25      11.6857      0.00000
     26      13.7737      0.00000

 k-point    30 :       0.4444    0.3333    0.2222
  band No.  band energies     occupation 
      1       1.6950      2.00000
      2       2.3463      2.00000
      3       2.9428      2.00000
      4       3.0209      2.00000
      5       3.8829      2.00000
      6       3.9173      2.00000
      7       4.0341      2.00000
      8       4.1496      2.00000
      9       4.2765      2.00000
     10       4.3162      2.00000
     11       4.3736      2.00000
     12       4.3838      2.00000
     13       4.5465      2.00000
     14       4.6517      2.00000
     15       4.7320      2.00000
     16       4.7377      2.00000
     17       5.3945      2.00000
     18       5.5966      2.00000
     19       5.6309      2.00000
     20       5.6338      2.00000
     21       5.7958      2.00000
     22       6.3893      2.00000
     23       8.2044      0.00000
     24       9.0025      0.00000
     25      11.5607      0.00000
     26      12.4429      0.00000

 k-point    31 :       0.4444    0.4444    0.2222
  band No.  band energies     occupation 
      1       2.1685      2.00000
      2       2.5923      2.00000
      3       2.5923      2.00000
      4       2.8103      2.00000
      5       4.0581      2.00000
      6       4.1477      2.00000
      7       4.1477      2.00000
      8       4.3069      2.00000
      9       4.3380      2.00000
     10       4.3749      2.00000
     11       4.3749      2.00000
     12       4.4698      2.00000
     13       4.5204      2.00000
     14       4.5998      2.00000
     15       4.5998      2.00000
     16       4.6161      2.00000
     17       5.3919      2.00000
     18       5.5221      2.00000
     19       5.5221      2.00000
     20       5.5506      2.00000
     21       6.2304      2.00000
     22       6.9901      2.00000
     23       6.9901      2.00000
     24       7.8754      0.00000
     25      12.2705      0.00000
     26      13.3784      0.00000

 k-point    32 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1       1.4642      2.00000
      2       2.7852      2.00000
      3       2.7852      2.00000
      4       2.7852      2.00000
      5       3.9825      2.00000
      6       3.9825      2.00000
      7       3.9825      2.00000
      8       4.3731      2.00000
      9       4.4447      2.00000
     10       4.4447      2.00000
     11       4.4510      2.00000
     12       4.4510      2.00000
     13       4.4510      2.00000
     14       4.6484      2.00000
     15       4.6484      2.00000
     16       4.6484      2.00000
     17       5.4524      2.00000
     18       5.4524      2.00000
     19       5.7319      2.00000
     20       5.7319      2.00000
     21       5.7319      2.00000
     22       7.7991      0.00000
     23       7.7991      0.00000
     24       7.7991      0.00000
     25      12.2509      0.00000
     26      12.2509      0.00000

 k-point    33 :       0.4444    0.3333    0.3333
  band No.  band energies     occupation 
      1       1.9560      2.00000
      2       2.4081      2.00000
      3       2.7487      2.00000
      4       2.7487      2.00000
      5       4.0724      2.00000
      6       4.0724      2.00000
      7       4.2110      2.00000
      8       4.3697      2.00000
      9       4.4460      2.00000
     10       4.5167      2.00000
     11       4.5397      2.00000
     12       4.5630      2.00000
     13       4.5644      2.00000
     14       4.5644      2.00000
     15       4.6404      2.00000
     16       4.6404      2.00000
     17       5.6098      2.00000
     18       5.6835      2.00000
     19       5.6926      2.00000
     20       5.6926      2.00000
     21       5.7071      2.00000
     22       6.5070      2.00000
     23       8.0980      0.00000
     24       8.0980      0.00000
     25      11.3151      0.00000
     26      11.3151      0.00000

 k-point    34 :       0.4444    0.4444    0.3333
  band No.  band energies     occupation 
      1       2.2237      2.00000
      2       2.4843      2.00000
      3       2.4843      2.00000
      4       2.5942      2.00000
      5       4.1932      2.00000
      6       4.2406      2.00000
      7       4.2406      2.00000
      8       4.3462      2.00000
      9       4.4007      2.00000
     10       4.4491      2.00000
     11       4.4491      2.00000
     12       4.4651      2.00000
     13       4.8822      2.00000
     14       4.8822      2.00000
     15       4.8977      2.00000
     16       4.9564      2.00000
     17       5.5667      2.00000
     18       5.6667      2.00000
     19       5.6667      2.00000
     20       5.6689      2.00000
     21       6.0370      2.00000
     22       6.9054      2.00000
     23       6.9054      2.00000
     24       7.5569      0.00000
     25      11.2116      0.00000
     26      11.9339      0.00000

 k-point    35 :       0.4444    0.4444    0.4444
  band No.  band energies     occupation 
      1       2.3027      2.00000
      2       2.4231      2.00000
      3       2.4231      2.00000
      4       2.4231      2.00000
      5       4.2981      2.00000
      6       4.2981      2.00000
      7       4.2981      2.00000
      8       4.3492      2.00000
      9       4.3492      2.00000
     10       4.3717      2.00000
     11       4.3717      2.00000
     12       4.3717      2.00000
     13       5.3368      2.00000
     14       5.3368      2.00000
     15       5.3368      2.00000
     16       5.6799      2.00000
     17       5.6799      2.00000
     18       5.7154      2.00000
     19       5.7154      2.00000
     20       5.7154      2.00000
     21       5.8693      2.00000
     22       6.7837      2.00000
     23       6.7837      2.00000
     24       6.7837      2.00000
     25      11.1138      0.00000
     26      11.1138      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
 -3.056  -0.000   0.000  -0.000  -0.000  -4.602   0.000  -0.000
 -0.000  -3.056  -0.000  -0.000   0.000   0.000  -4.602   0.000
  0.000  -0.000  -3.045  -0.000  -0.000  -0.000   0.000  -4.609
 -0.000  -0.000  -0.000  -3.056  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -3.045   0.000  -0.000   0.000
 -4.602   0.000  -0.000   0.000   0.000  10.205  -0.000   0.000
  0.000  -4.602   0.000   0.000  -0.000  -0.000  10.205  -0.000
 -0.000   0.000  -4.609   0.000   0.000   0.000  -0.000  10.210
  0.000   0.000   0.000  -4.602   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -4.609  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:            1
  1.907   0.000  -0.000   0.000   0.000  -0.016  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   1.907   0.000  -0.000   0.000   0.000  -0.016   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   1.926   0.000   0.000   0.000   0.000  -0.035  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   1.907  -0.000   0.000   0.000   0.000  -0.016  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   1.926   0.000  -0.000  -0.000   0.000  -0.035   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.016   0.000   0.000   0.000  -0.000   0.016  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.016   0.000   0.000   0.000  -0.000   0.016   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.035   0.000  -0.000   0.000  -0.000   0.015  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.016   0.000  -0.000  -0.000   0.000   0.016   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.035   0.000  -0.000   0.000   0.000   0.015   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   1.764  -0.169  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.169   0.021  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.230   0.000  -0.000  -0.015
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.230   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.230  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.015  -0.000  -0.000   0.001
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.015   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.015   0.000


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


    CHARGE:  cpu time      0.1152: real time      0.1152
    FORLOC:  cpu time      0.0034: real time      0.0034
    FORNL :  cpu time      0.4739: real time      0.4740
    STRESS:  cpu time      0.7653: real time      0.7654
    FORCOR:  cpu time      0.0057: real time      0.0057
    FORHAR:  cpu time      0.0012: real time      0.0012
    MIXING:  cpu time      0.0048: real time      0.0048
    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   242.62081   242.62081   242.62081
  Ewald   -1463.10425 -1463.10425 -1463.10425     0.00000    -0.00000    -0.00000
  Hartree   457.08603   457.08603   457.08603    -0.00000    -0.00000    -0.00000
  E(xc)    -257.20156  -257.20156  -257.20156    -0.00000    -0.00000     0.00000
  Local     367.57369   367.57369   367.57369     0.00000    -0.00000     0.00000
  n-local   -78.96695   -87.54182   -88.96692     0.43827     2.66707     1.12945
  augment   379.35366   379.35366   379.35366     0.00000     0.00000     0.00000
  Kinetic   366.19328   357.71180   352.08448    -3.48459    -0.03014    -1.20574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16699    -0.16699    -0.16699    -0.00000    -0.00000     0.00000
  in kB      -5.54745    -5.54745    -5.54745    -0.00000    -0.00000     0.00000
  external pressure =       -5.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       48.23
      direct lattice vectors                 reciprocal lattice vectors
     3.640000000  0.000000000  0.000000000     0.274725275  0.000000000  0.000000000
     0.000000000  3.640000000  0.000000000     0.000000000  0.274725275  0.000000000
     0.000000000  0.000000000  3.640000000     0.000000000  0.000000000  0.274725275

  length of vectors
     3.640000000  3.640000000  3.640000000     0.274725275  0.274725275  0.274725275


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.524E-13 -.830E-13 -.102E-12   0.528E-17 -.781E-14 0.515E-14   -.589E-24 -.207E-24 -.827E-24   0.420E-13 0.283E-14 0.240E-13
   -.523E-13 0.666E-12 0.647E-12   -.128E-15 -.165E-14 0.564E-14   -.352E-23 0.000E+00 0.165E-22   0.426E-13 0.679E-14 0.122E-14
   0.676E-12 -.733E-13 0.988E-11   0.198E-14 0.284E-14 0.582E-14   0.278E-23 0.000E+00 0.620E-23   0.666E-13 0.125E-13 -.123E-13
   0.675E-12 0.464E-11 0.284E-11   0.185E-14 0.900E-14 -.159E-13   -.376E-24 -.331E-23 0.662E-23   0.595E-13 0.683E-14 0.636E-14
 -----------------------------------------------------------------------------------------------
   0.125E-11 0.515E-11 0.133E-10   0.370E-14 0.237E-14 0.709E-15   -.170E-23 -.352E-23 0.285E-22   0.211E-12 0.289E-13 0.192E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      0.00000      1.82000      1.82000         0.000000      0.000000     -0.000000
      1.82000      0.00000      1.82000        -0.000000     -0.000000      0.000000
      1.82000      1.82000      0.00000         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.92162998 eV

  energy  without entropy=      -14.91945796  energy(sigma->0) =      -14.92054397
 


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


    POTLOK:  cpu time      0.3335: real time      0.3336


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




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


      MLFF:  cpu time      0.0005: real time      0.0013
    WAVPRE:  cpu time      0.0264: real time      0.0264
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0072: real time      0.0072
    ORTHCH:  cpu time      0.1114: real time      0.1114
     LOOP+:  cpu time     20.6188: real time     20.6251


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




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


    POTLOK:  cpu time      0.0053: real time      0.0054
    SETDIJ:  cpu time      0.3241: real time      0.3241
     EDDAV:  cpu time      1.0467: real time      1.0469
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1055: real time      0.1055
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.4868: real time      1.4871

 eigenvalue-minimisations  :  1838
 total energy-change (2. order) :-0.3487716E-01  (-0.5288904E-01)
 number of electron      43.9999971 magnetization 
 augmentation part       27.8658440 magnetization 

 Broyden mixing:
  rms(total) = 0.15369E+00    rms(broyden)= 0.15367E+00
  rms(prec ) = 0.32469E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.09264979
  Ewald energy   TEWEN  =     -4398.16870918
  -Hartree energ DENC   =     -1374.02252951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.98590303
  PAW double counting   =      5239.15915516    -5670.24739746
  entropy T*S    EENTRO =        -0.00218792
  eigenvalues    EBANDS =       201.33777278
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95650668 eV

  energy without entropy =      -14.95431876  energy(sigma->0) =      -14.95541272


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




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


    POTLOK:  cpu time      0.0052: real time      0.0053
    SETDIJ:  cpu time      0.3237: real time      0.3237
     EDDAV:  cpu time      1.0725: real time      1.0726
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1084: real time      0.1084
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.5148: real time      1.5151

 eigenvalue-minimisations  :  1916
 total energy-change (2. order) : 0.2344440E-01  (-0.3083799E-01)
 number of electron      43.9999970 magnetization 
 augmentation part       28.1522261 magnetization 

 Broyden mixing:
  rms(total) = 0.58622E-01    rms(broyden)= 0.58615E-01
  rms(prec ) = 0.13919E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7391
  0.7391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.09264979
  Ewald energy   TEWEN  =     -4398.16870918
  -Hartree energ DENC   =     -1364.36591220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.49012623
  PAW double counting   =      5236.78239121    -5665.59355275
  entropy T*S    EENTRO =        -0.00222993
  eigenvalues    EBANDS =       189.92333793
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.93306228 eV

  energy without entropy =      -14.93083235  energy(sigma->0) =      -14.93194732


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




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


    POTLOK:  cpu time      0.0053: real time      0.0053
    SETDIJ:  cpu time      0.3246: real time      0.3248
     EDDAV:  cpu time      1.0742: real time      1.0743
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.5157: real time      1.5160

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.1030481E-01  (-0.4957156E-02)
 number of electron      43.9999971 magnetization 
 augmentation part       28.0436043 magnetization 

 Broyden mixing:
  rms(total) = 0.20788E-01    rms(broyden)= 0.20786E-01
  rms(prec ) = 0.34614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6194
  0.6506  2.5882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.09264979
  Ewald energy   TEWEN  =     -4398.16870918
  -Hartree energ DENC   =     -1367.37072710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.64133576
  PAW double counting   =      5241.85239225    -5672.30786999
  entropy T*S    EENTRO =        -0.00215620
  eigenvalues    EBANDS =       194.43149056
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92275747 eV

  energy without entropy =      -14.92060128  energy(sigma->0) =      -14.92167937


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




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


    POTLOK:  cpu time      0.0053: real time      0.0053
    SETDIJ:  cpu time      0.3253: real time      0.3253
     EDDAV:  cpu time      1.4636: real time      1.4638
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1099: real time      0.1099
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.9092: real time      1.9096

 eigenvalue-minimisations  :  2866
 total energy-change (2. order) : 0.8455915E-03  (-0.4730739E-04)
 number of electron      43.9999971 magnetization 
 augmentation part       28.0498217 magnetization 

 Broyden mixing:
  rms(total) = 0.13086E-02    rms(broyden)= 0.13081E-02
  rms(prec ) = 0.29447E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4323
  0.6554  1.1269  2.5147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.09264979
  Ewald energy   TEWEN  =     -4398.16870918
  -Hartree energ DENC   =     -1366.20691641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.57497374
  PAW double counting   =      5247.33310694    -5678.70670947
  entropy T*S    EENTRO =        -0.00215945
  eigenvalues    EBANDS =       194.25301552
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92191188 eV

  energy without entropy =      -14.91975243  energy(sigma->0) =      -14.92083216


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




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


    POTLOK:  cpu time      0.0059: real time      0.0060
    SETDIJ:  cpu time      0.3264: real time      0.3272
     EDDAV:  cpu time      1.3495: real time      1.3497
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1101: real time      0.1101
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.7972: real time      1.7983

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.1154188E-04  (-0.6016385E-05)
 number of electron      43.9999971 magnetization 
 augmentation part       28.0531597 magnetization 

 Broyden mixing:
  rms(total) = 0.65387E-03    rms(broyden)= 0.65376E-03
  rms(prec ) = 0.14933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7128
  0.6584  0.9506  2.6212  2.6212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.09264979
  Ewald energy   TEWEN  =     -4398.16870918
  -Hartree energ DENC   =     -1366.16938904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.57313329
  PAW double counting   =      5247.09563543    -5678.37194853
  entropy T*S    EENTRO =        -0.00216040
  eigenvalues    EBANDS =       194.12005167
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92190034 eV

  energy without entropy =      -14.91973994  energy(sigma->0) =      -14.92082014


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




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


    POTLOK:  cpu time      0.0055: real time      0.0056
    SETDIJ:  cpu time      0.3243: real time      0.3244
     EDDAV:  cpu time      0.8434: real time      0.8435
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1087: real time      0.1087
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.2871: real time      1.2874

 eigenvalue-minimisations  :  1340
 total energy-change (2. order) : 0.3499224E-05  (-0.2178457E-06)
 number of electron      43.9999971 magnetization 
 augmentation part       28.0526142 magnetization 

 Broyden mixing:
  rms(total) = 0.30691E-04    rms(broyden)= 0.30643E-04
  rms(prec ) = 0.66763E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5697
  2.6358  2.4692  0.6582  0.9629  1.1224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.09264979
  Ewald energy   TEWEN  =     -4398.16870918
  -Hartree energ DENC   =     -1366.24286153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.57654666
  PAW double counting   =      5247.27586946    -5678.50544119
  entropy T*S    EENTRO =        -0.00216026
  eigenvalues    EBANDS =       194.14337277
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92189684 eV

  energy without entropy =      -14.91973658  energy(sigma->0) =      -14.92081671


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




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


    POTLOK:  cpu time      0.0053: real time      0.0055
    SETDIJ:  cpu time      0.3236: real time      0.3237
     EDDAV:  cpu time      0.6804: real time      0.6805
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0103: real time      1.0106

 eigenvalue-minimisations  :   932
 total energy-change (2. order) :-0.2695137E-06  (-0.1921576E-07)
 number of electron      43.9999971 magnetization 
 augmentation part       28.0526142 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.09264979
  Ewald energy   TEWEN  =     -4398.16870918
  -Hartree energ DENC   =     -1366.24030323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.57644114
  PAW double counting   =      5247.26784123    -5678.49939632
  entropy T*S    EENTRO =        -0.00216026
  eigenvalues    EBANDS =       194.14290309
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92189711 eV

  energy without entropy =      -14.91973685  energy(sigma->0) =      -14.92081698


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




 average (electrostatic) potential at core
  the test charge radii are     0.9430
  (the norm of the test charge is              1.0000)
       1 -63.8476       2 -63.8476       3 -63.8476       4 -63.8476
 
 
 
 E-fermi :   7.3661     XC(G=0): -12.6412     alpha+bet :-13.2291

 val. band max:        7.3178424128   @ k =   0.3333   0.3333   0.0000
 cond. band min:       7.3787540697   @ k =   0.3333   0.3333   0.1111
 fundamental gap:      0.0609116569
 Fermi energy:         7.3660595899

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.8348      2.00000
      2       2.6108      2.00000
      3       2.6108      2.00000
      4       2.6108      2.00000
      5       3.0606      2.00000
      6       3.0606      2.00000
      7       3.0606      2.00000
      8       4.4224      2.00000
      9       4.4224      2.00000
     10       4.4224      2.00000
     11       5.2258      2.00000
     12       5.2258      2.00000
     13       5.7634      2.00000
     14       5.7634      2.00000
     15       5.7634      2.00000
     16       5.9213      2.00000
     17       5.9213      2.00000
     18       5.9213      2.00000
     19       5.9213      2.00000
     20       5.9213      2.00000
     21       5.9213      2.00000
     22       8.9146      0.00000
     23       8.9146      0.00000
     24       8.9146      0.00000
     25      14.4174      0.00000
     26      14.4174      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.6863      2.00000
      2       2.6068      2.00000
      3       2.6791      2.00000
      4       2.6791      2.00000
      5       3.0995      2.00000
      6       3.1019      2.00000
      7       3.1019      2.00000
      8       4.3791      2.00000
      9       4.4572      2.00000
     10       4.4572      2.00000
     11       5.1866      2.00000
     12       5.2416      2.00000
     13       5.6768      2.00000
     14       5.6768      2.00000
     15       5.7127      2.00000
     16       5.7127      2.00000
     17       5.7468      2.00000
     18       5.8615      2.00000
     19       5.8615      2.00000
     20       5.9214      2.00000
     21       5.9214      2.00000
     22       8.0638      0.00000
     23       9.2923      0.00000
     24       9.2923      0.00000
     25      14.4726      0.00000
     26      14.4726      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.2469      2.00000
      2       2.5387      2.00000
      3       2.8661      2.00000
      4       2.8661      2.00000
      5       3.2122      2.00000
      6       3.2270      2.00000
      7       3.2270      2.00000
      8       4.2551      2.00000
      9       4.5598      2.00000
     10       4.5598      2.00000
     11       5.0775      2.00000
     12       5.1629      2.00000
     13       5.1629      2.00000
     14       5.2874      2.00000
     15       5.5697      2.00000
     16       5.5697      2.00000
     17       5.6964      2.00000
     18       5.6964      2.00000
     19       5.6991      2.00000
     20       5.9216      2.00000
     21       5.9216      2.00000
     22       6.5534      2.00000
     23      10.2045      0.00000
     24      10.2045      0.00000
     25      14.6475      0.00000
     26      14.6475      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.5370      2.00000
      2       2.2037      2.00000
      3       3.1135      2.00000
      4       3.1135      2.00000
      5       3.3870      2.00000
      6       3.4393      2.00000
      7       3.4393      2.00000
      8       4.0675      2.00000
      9       4.6204      2.00000
     10       4.6204      2.00000
     11       4.7255      2.00000
     12       4.7255      2.00000
     13       4.9266      2.00000
     14       5.3525      2.00000
     15       5.3578      2.00000
     16       5.3720      2.00000
     17       5.3720      2.00000
     18       5.4614      2.00000
     19       5.4614      2.00000
     20       5.6265      2.00000
     21       5.9218      2.00000
     22       5.9218      2.00000
     23      11.4054      0.00000
     24      11.4054      0.00000
     25      14.9674      0.00000
     26      14.9674      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.3922      2.00000
      2       1.4081      2.00000
      3       3.3067      2.00000
      4       3.3067      2.00000
      5       3.6049      2.00000
      6       3.7424      2.00000
      7       3.7424      2.00000
      8       3.8412      2.00000
      9       4.1381      2.00000
     10       4.1381      2.00000
     11       4.7973      2.00000
     12       4.8357      2.00000
     13       4.9442      2.00000
     14       4.9442      2.00000
     15       5.1985      2.00000
     16       5.1985      2.00000
     17       5.2109      2.00000
     18       5.2109      2.00000
     19       5.4448      2.00000
     20       5.5381      2.00000
     21       5.9220      2.00000
     22       5.9220      2.00000
     23      12.7981      0.00000
     24      12.7981      0.00000
     25      14.3440      0.00000
     26      14.3440      0.00000

 k-point     6 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -1.5390      2.00000
      2       2.6780      2.00000
      3       2.6780      2.00000
      4       2.7443      2.00000
      5       3.1395      2.00000
      6       3.1395      2.00000
      7       3.1407      2.00000
      8       4.3558      2.00000
      9       4.4734      2.00000
     10       4.4855      2.00000
     11       5.1767      2.00000
     12       5.2348      2.00000
     13       5.5127      2.00000
     14       5.5656      2.00000
     15       5.5656      2.00000
     16       5.6657      2.00000
     17       5.7275      2.00000
     18       5.7275      2.00000
     19       5.8613      2.00000
     20       5.8613      2.00000
     21       5.8827      2.00000
     22       8.4336      0.00000
     23       8.4336      0.00000
     24       9.6289      0.00000
     25      14.5282      0.00000
     26      15.6466      0.00000

 k-point     7 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -1.1030      2.00000
      2       2.6194      2.00000
      3       2.8740      2.00000
      4       2.9238      2.00000
      5       3.2482      2.00000
      6       3.2572      2.00000
      7       3.2604      2.00000
      8       4.2467      2.00000
      9       4.5658      2.00000
     10       4.5662      2.00000
     11       5.0507      2.00000
     12       5.0812      2.00000
     13       5.0876      2.00000
     14       5.2825      2.00000
     15       5.3104      2.00000
     16       5.5328      2.00000
     17       5.5799      2.00000
     18       5.6830      2.00000
     19       5.6957      2.00000
     20       5.8608      2.00000
     21       5.8622      2.00000
     22       6.9880      2.00000
     23       9.2658      0.00000
     24      10.4804      0.00000
     25      14.6931      0.00000
     26      15.9122      0.00000

 k-point     8 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -0.3996      2.00000
      2       2.2995      2.00000
      3       3.1365      2.00000
      4       3.1658      2.00000
      5       3.4166      2.00000
      6       3.4475      2.00000
      7       3.4650      2.00000
      8       4.0694      2.00000
      9       4.5230      2.00000
     10       4.5868      2.00000
     11       4.6665      2.00000
     12       4.7280      2.00000
     13       4.9154      2.00000
     14       4.9847      2.00000
     15       5.3482      2.00000
     16       5.3706      2.00000
     17       5.3833      2.00000
     18       5.4605      2.00000
     19       5.5586      2.00000
     20       5.8580      2.00000
     21       5.8599      2.00000
     22       5.9891      2.00000
     23      10.3063      0.00000
     24      11.6394      0.00000
     25      14.2337      0.00000
     26      15.1227      0.00000

 k-point     9 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1       0.5194      2.00000
      2       1.5206      2.00000
      3       3.3501      2.00000
      4       3.3627      2.00000
      5       3.6262      2.00000
      6       3.7069      2.00000
      7       3.7562      2.00000
      8       3.8530      2.00000
      9       4.0654      2.00000
     10       4.1335      2.00000
     11       4.6567      2.00000
     12       4.6603      2.00000
     13       4.9448      2.00000
     14       5.0543      2.00000
     15       5.1979      2.00000
     16       5.2020      2.00000
     17       5.2165      2.00000
     18       5.2987      2.00000
     19       5.4848      2.00000
     20       5.6337      2.00000
     21       5.8578      2.00000
     22       5.8588      2.00000
     23      11.4831      0.00000
     24      12.7924      0.00000
     25      13.0060      0.00000
     26      14.5360      0.00000

 k-point    10 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -0.6781      2.00000
      2       2.8435      2.00000
      3       2.8435      2.00000
      4       3.0807      2.00000
      5       3.3483      2.00000
      6       3.3566      2.00000
      7       3.3566      2.00000
      8       4.1902      2.00000
      9       4.5862      2.00000
     10       4.6185      2.00000
     11       4.7790      2.00000
     12       4.7790      2.00000
     13       4.8335      2.00000
     14       5.0576      2.00000
     15       5.3323      2.00000
     16       5.4258      2.00000
     17       5.5550      2.00000
     18       5.5550      2.00000
     19       5.6938      2.00000
     20       5.6938      2.00000
     21       5.7692      2.00000
     22       7.7560      0.00000
     23       7.7560      0.00000
     24      11.2238      0.00000
     25      13.9511      0.00000
     26      15.0034      0.00000

 k-point    11 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1       0.0047      2.00000
      2       2.5674      2.00000
      3       3.1527      2.00000
      4       3.2986      2.00000
      5       3.4838      2.00000
      6       3.5050      2.00000
      7       3.5388      2.00000
      8       4.0605      2.00000
      9       4.3010      2.00000
     10       4.4802      2.00000
     11       4.4935      2.00000
     12       4.5922      2.00000
     13       4.7525      2.00000
     14       4.9987      2.00000
     15       5.2739      2.00000
     16       5.3699      2.00000
     17       5.4431      2.00000
     18       5.4588      2.00000
     19       5.4726      2.00000
     20       5.6918      2.00000
     21       5.7173      2.00000
     22       6.6088      2.00000
     23       8.6479      0.00000
     24      12.2946      0.00000
     25      12.2957      0.00000
     26      15.3480      0.00000

 k-point    12 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1       0.8895      2.00000
      2       1.8411      2.00000
      3       3.4346      2.00000
      4       3.5186      2.00000
      5       3.6087      2.00000
      6       3.6879      2.00000
      7       3.7941      2.00000
      8       3.8824      2.00000
      9       3.9032      2.00000
     10       4.1154      2.00000
     11       4.4161      2.00000
     12       4.5109      2.00000
     13       4.9543      2.00000
     14       5.0603      2.00000
     15       5.1606      2.00000
     16       5.1996      2.00000
     17       5.2001      2.00000
     18       5.2469      2.00000
     19       5.6764      2.00000
     20       5.6915      2.00000
     21       5.6971      2.00000
     22       5.9897      2.00000
     23       9.6702      0.00000
     24      10.8698      0.00000
     25      13.5999      0.00000
     26      15.0902      0.00000

 k-point    13 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1       0.6472      2.00000
      2       2.9421      2.00000
      3       2.9421      2.00000
      4       3.4212      2.00000
      5       3.5906      2.00000
      6       3.6502      2.00000
      7       3.6502      2.00000
      8       4.0111      2.00000
      9       4.1527      2.00000
     10       4.1527      2.00000
     11       4.2995      2.00000
     12       4.5295      2.00000
     13       4.8356      2.00000
     14       4.9371      2.00000
     15       5.1574      2.00000
     16       5.2731      2.00000
     17       5.2731      2.00000
     18       5.4602      2.00000
     19       5.4602      2.00000
     20       5.5880      2.00000
     21       5.6914      2.00000
     22       7.3178      1.82737
     23       7.3178      1.82737
     24      10.6137      0.00000
     25      13.2785      0.00000
     26      15.7867      0.00000

 k-point    14 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.4624      2.00000
      2       2.3108      2.00000
      3       3.2937      2.00000
      4       3.4529      2.00000
      5       3.7373      2.00000
      6       3.7822      2.00000
      7       3.8453      2.00000
      8       3.9026      2.00000
      9       3.9117      2.00000
     10       4.0730      2.00000
     11       4.2337      2.00000
     12       4.4072      2.00000
     13       4.9554      2.00000
     14       4.9947      2.00000
     15       5.0665      2.00000
     16       5.1016      2.00000
     17       5.1124      2.00000
     18       5.2138      2.00000
     19       5.4726      2.00000
     20       5.5091      2.00000
     21       6.0016      2.00000
     22       6.4788      2.00000
     23       8.1691      0.00000
     24       9.2445      0.00000
     25      14.5152      0.00000
     26      15.9569      0.00000

 k-point    15 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1       2.1517      2.00000
      2       2.8133      2.00000
      3       2.8133      2.00000
      4       3.2073      2.00000
      5       3.8932      2.00000
      6       3.8932      2.00000
      7       3.9186      2.00000
      8       3.9527      2.00000
      9       3.9972      2.00000
     10       4.1040      2.00000
     11       4.1040      2.00000
     12       4.2954      2.00000
     13       4.8891      2.00000
     14       4.9615      2.00000
     15       4.9690      2.00000
     16       4.9690      2.00000
     17       5.0928      2.00000
     18       5.2585      2.00000
     19       5.2585      2.00000
     20       5.3544      2.00000
     21       6.4448      2.00000
     22       7.1120      2.00000
     23       7.1120      2.00000
     24       7.9977      0.00000
     25      15.6911      0.00000
     26      17.0849      0.00000

 k-point    16 :       0.1111    0.1111    0.1111
  band No.  band energies     occupation 
      1      -1.3930      2.00000
      2       2.7454      2.00000
      3       2.7454      2.00000
      4       2.7454      2.00000
      5       3.1771      2.00000
      6       3.1771      2.00000
      7       3.1771      2.00000
      8       4.3357      2.00000
      9       4.4977      2.00000
     10       4.4977      2.00000
     11       5.2006      2.00000
     12       5.2006      2.00000
     13       5.4208      2.00000
     14       5.4208      2.00000
     15       5.4208      2.00000
     16       5.6111      2.00000
     17       5.6111      2.00000
     18       5.6111      2.00000
     19       5.8681      2.00000
     20       5.8681      2.00000
     21       5.8681      2.00000
     22       8.7460      0.00000
     23       8.7460      0.00000
     24       8.7460      0.00000
     25      15.7310      0.00000
     26      15.7310      0.00000

 k-point    17 :       0.2222    0.1111    0.1111
  band No.  band energies     occupation 
      1      -0.9609      2.00000
      2       2.6935      2.00000
      3       2.9309      2.00000
      4       2.9309      2.00000
      5       3.2831      2.00000
      6       3.2902      2.00000
      7       3.2902      2.00000
      8       4.2403      2.00000
      9       4.5663      2.00000
     10       4.5710      2.00000
     11       4.9819      2.00000
     12       4.9819      2.00000
     13       5.1136      2.00000
     14       5.1477      2.00000
     15       5.2686      2.00000
     16       5.4675      2.00000
     17       5.4944      2.00000
     18       5.4944      2.00000
     19       5.8179      2.00000
     20       5.8460      2.00000
     21       5.8460      2.00000
     22       7.2813      1.98353
     23       9.5026      0.00000
     24       9.5026      0.00000
     25      15.9306      0.00000
     26      15.9306      0.00000

 k-point    18 :       0.3333    0.1111    0.1111
  band No.  band energies     occupation 
      1      -0.2648      2.00000
      2       2.3859      2.00000
      3       3.1835      2.00000
      4       3.1835      2.00000
      5       3.4475      2.00000
      6       3.4711      2.00000
      7       3.4711      2.00000
      8       4.0749      2.00000
      9       4.5057      2.00000
     10       4.5057      2.00000
     11       4.6452      2.00000
     12       4.6930      2.00000
     13       4.7696      2.00000
     14       5.0543      2.00000
     15       5.2716      2.00000
     16       5.3315      2.00000
     17       5.3315      2.00000
     18       5.3706      2.00000
     19       5.7312      2.00000
     20       5.8262      2.00000
     21       5.8262      2.00000
     22       6.1789      2.00000
     23      10.4883      0.00000
     24      10.4883      0.00000
     25      14.4770      0.00000
     26      14.4770      0.00000

 k-point    19 :       0.4444    0.1111    0.1111
  band No.  band energies     occupation 
      1       0.6420      2.00000
      2       1.6254      2.00000
      3       3.4052      2.00000
      4       3.4052      2.00000
      5       3.6510      2.00000
      6       3.6821      2.00000
      7       3.6821      2.00000
      8       3.8691      2.00000
      9       4.1090      2.00000
     10       4.1090      2.00000
     11       4.5727      2.00000
     12       4.6064      2.00000
     13       4.8595      2.00000
     14       5.0592      2.00000
     15       5.1878      2.00000
     16       5.1878      2.00000
     17       5.1995      2.00000
     18       5.4923      2.00000
     19       5.5563      2.00000
     20       5.6178      2.00000
     21       5.8176      2.00000
     22       5.8176      2.00000
     23      11.5876      0.00000
     24      11.5876      0.00000
     25      13.0608      0.00000
     26      13.0608      0.00000

 k-point    20 :       0.2222    0.2222    0.1111
  band No.  band energies     occupation 
      1      -0.5416      2.00000
      2       2.8964      2.00000
      3       2.8964      2.00000
      4       3.0829      2.00000
      5       3.3812      2.00000
      6       3.3885      2.00000
      7       3.3885      2.00000
      8       4.1936      2.00000
      9       4.5835      2.00000
     10       4.6011      2.00000
     11       4.7296      2.00000
     12       4.7296      2.00000
     13       4.7588      2.00000
     14       5.1163      2.00000
     15       5.3071      2.00000
     16       5.3434      2.00000
     17       5.3669      2.00000
     18       5.3669      2.00000
     19       5.7986      2.00000
     20       5.7986      2.00000
     21       5.8004      2.00000
     22       7.9421      0.00000
     23       7.9421      0.00000
     24      10.1215      0.00000
     25      14.2121      0.00000
     26      16.3141      0.00000

 k-point    21 :       0.3333    0.2222    0.1111
  band No.  band energies     occupation 
      1       0.1303      2.00000
      2       2.6212      2.00000
      3       3.1695      2.00000
      4       3.2856      2.00000
      5       3.5150      2.00000
      6       3.5428      2.00000
      7       3.5547      2.00000
      8       4.0792      2.00000
      9       4.3230      2.00000
     10       4.4445      2.00000
     11       4.4675      2.00000
     12       4.5862      2.00000
     13       4.6820      2.00000
     14       5.1065      2.00000
     15       5.1758      2.00000
     16       5.2035      2.00000
     17       5.2491      2.00000
     18       5.4492      2.00000
     19       5.7026      2.00000
     20       5.7462      2.00000
     21       5.7470      2.00000
     22       6.7050      2.00000
     23       8.7783      0.00000
     24      10.9228      0.00000
     25      12.6295      0.00000
     26      14.9922      0.00000

 k-point    22 :       0.4444    0.2222    0.1111
  band No.  band energies     occupation 
      1       0.9965      2.00000
      2       1.9195      2.00000
      3       3.4296      2.00000
      4       3.5002      2.00000
      5       3.5852      2.00000
      6       3.6704      2.00000
      7       3.7276      2.00000
      8       3.9147      2.00000
      9       4.0767      2.00000
     10       4.1723      2.00000
     11       4.4041      2.00000
     12       4.5013      2.00000
     13       4.8054      2.00000
     14       4.9755      2.00000
     15       5.1001      2.00000
     16       5.1234      2.00000
     17       5.2591      2.00000
     18       5.5193      2.00000
     19       5.6460      2.00000
     20       5.7148      2.00000
     21       5.7152      2.00000
     22       5.9791      2.00000
     23       9.7543      0.00000
     24      10.8267      0.00000
     25      12.3952      0.00000
     26      13.5506      0.00000

 k-point    23 :       0.3333    0.3333    0.1111
  band No.  band energies     occupation 
      1       0.7546      2.00000
      2       2.9282      2.00000
      3       2.9282      2.00000
      4       3.3420      2.00000
      5       3.6461      2.00000
      6       3.7037      2.00000
      7       3.7037      2.00000
      8       4.0530      2.00000
      9       4.1983      2.00000
     10       4.1983      2.00000
     11       4.3342      2.00000
     12       4.5305      2.00000
     13       4.6988      2.00000
     14       5.0625      2.00000
     15       5.0891      2.00000
     16       5.0891      2.00000
     17       5.1037      2.00000
     18       5.6215      2.00000
     19       5.6215      2.00000
     20       5.6545      2.00000
     21       5.6600      2.00000
     22       7.3788      0.71955
     23       7.3788      0.71955
     24      10.5115      0.00000
     25      12.1774      0.00000
     26      15.7835      0.00000

 k-point    24 :       0.4444    0.3333    0.1111
  band No.  band energies     occupation 
      1       1.5369      2.00000
      2       2.3347      2.00000
      3       3.1893      2.00000
      4       3.3223      2.00000
      5       3.7864      2.00000
      6       3.8477      2.00000
      7       3.8596      2.00000
      8       3.9784      2.00000
      9       4.0800      2.00000
     10       4.2006      2.00000
     11       4.2569      2.00000
     12       4.4151      2.00000
     13       4.7644      2.00000
     14       4.9060      2.00000
     15       4.9697      2.00000
     16       4.9926      2.00000
     17       5.2142      2.00000
     18       5.4289      2.00000
     19       5.5708      2.00000
     20       5.5840      2.00000
     21       5.9664      2.00000
     22       6.4678      2.00000
     23       8.2096      0.00000
     24       9.2600      0.00000
     25      13.1003      0.00000
     26      14.3272      0.00000

 k-point    25 :       0.4444    0.4444    0.1111
  band No.  band energies     occupation 
      1       2.1690      2.00000
      2       2.7549      2.00000
      3       2.7549      2.00000
      4       3.0834      2.00000
      5       3.9924      2.00000
      6       4.0255      2.00000
      7       4.0255      2.00000
      8       4.0323      2.00000
      9       4.1492      2.00000
     10       4.1492      2.00000
     11       4.1684      2.00000
     12       4.3156      2.00000
     13       4.7491      2.00000
     14       4.8386      2.00000
     15       4.8386      2.00000
     16       4.8533      2.00000
     17       5.2467      2.00000
     18       5.3938      2.00000
     19       5.3938      2.00000
     20       5.4566      2.00000
     21       6.4103      2.00000
     22       7.1021      2.00000
     23       7.1021      2.00000
     24       8.0010      0.00000
     25      14.1099      0.00000
     26      15.3539      0.00000

 k-point    26 :       0.2222    0.2222    0.2222
  band No.  band energies     occupation 
      1      -0.1405      2.00000
      2       3.0275      2.00000
      3       3.0275      2.00000
      4       3.0275      2.00000
      5       3.4902      2.00000
      6       3.4902      2.00000
      7       3.4902      2.00000
      8       4.1856      2.00000
      9       4.5703      2.00000
     10       4.5703      2.00000
     11       4.5703      2.00000
     12       4.5826      2.00000
     13       4.5826      2.00000
     14       5.1699      2.00000
     15       5.1699      2.00000
     16       5.1699      2.00000
     17       5.2550      2.00000
     18       5.2550      2.00000
     19       5.8288      2.00000
     20       5.8288      2.00000
     21       5.8288      2.00000
     22       8.4352      0.00000
     23       8.4352      0.00000
     24       8.4352      0.00000
     25      14.7382      0.00000
     26      14.7382      0.00000

 k-point    27 :       0.3333    0.2222    0.2222
  band No.  band energies     occupation 
      1       0.4955      2.00000
      2       2.7499      2.00000
      3       3.1735      2.00000
      4       3.1735      2.00000
      5       3.6447      2.00000
      6       3.6447      2.00000
      7       3.6664      2.00000
      8       4.1305      2.00000
      9       4.3701      2.00000
     10       4.3701      2.00000
     11       4.3920      2.00000
     12       4.5643      2.00000
     13       4.6032      2.00000
     14       4.9788      2.00000
     15       5.0454      2.00000
     16       5.0454      2.00000
     17       5.2724      2.00000
     18       5.4225      2.00000
     19       5.7837      2.00000
     20       5.7837      2.00000
     21       5.8035      2.00000
     22       7.0295      2.00000
     23       9.1169      0.00000
     24       9.1169      0.00000
     25      13.1170      0.00000
     26      13.1170      0.00000

 k-point    28 :       0.4444    0.2222    0.2222
  band No.  band energies     occupation 
      1       1.2985      2.00000
      2       2.1266      2.00000
      3       3.2782      2.00000
      4       3.2782      2.00000
      5       3.7411      2.00000
      6       3.7411      2.00000
      7       3.8591      2.00000
      8       4.0191      2.00000
      9       4.2763      2.00000
     10       4.2763      2.00000
     11       4.3684      2.00000
     12       4.4711      2.00000
     13       4.6784      2.00000
     14       4.8075      2.00000
     15       4.9583      2.00000
     16       4.9583      2.00000
     17       5.5137      2.00000
     18       5.5853      2.00000
     19       5.7187      2.00000
     20       5.7342      2.00000
     21       5.7342      2.00000
     22       6.0694      2.00000
     23       9.8118      0.00000
     24       9.8118      0.00000
     25      11.9505      0.00000
     26      11.9505      0.00000

 k-point    29 :       0.3333    0.3333    0.2222
  band No.  band energies     occupation 
      1       1.0590      2.00000
      2       2.8841      2.00000
      3       2.8841      2.00000
      4       3.1305      2.00000
      5       3.8058      2.00000
      6       3.8583      2.00000
      7       3.8583      2.00000
      8       4.1900      2.00000
      9       4.3203      2.00000
     10       4.3203      2.00000
     11       4.4137      2.00000
     12       4.5268      2.00000
     13       4.5695      2.00000
     14       4.8667      2.00000
     15       4.8667      2.00000
     16       4.8818      2.00000
     17       5.3187      2.00000
     18       5.5789      2.00000
     19       5.7527      2.00000
     20       5.7672      2.00000
     21       5.7672      2.00000
     22       7.5685      0.00000
     23       7.5685      0.00000
     24       9.4285      0.00000
     25      11.7873      0.00000
     26      13.8789      0.00000

 k-point    30 :       0.4444    0.3333    0.2222
  band No.  band energies     occupation 
      1       1.7355      2.00000
      2       2.3884      2.00000
      3       2.9870      2.00000
      4       3.0654      2.00000
      5       3.9327      2.00000
      6       3.9675      2.00000
      7       4.0852      2.00000
      8       4.2020      2.00000
      9       4.3311      2.00000
     10       4.3702      2.00000
     11       4.4291      2.00000
     12       4.4382      2.00000
     13       4.6038      2.00000
     14       4.7098      2.00000
     15       4.7909      2.00000
     16       4.7966      2.00000
     17       5.4597      2.00000
     18       5.6637      2.00000
     19       5.6985      2.00000
     20       5.7014      2.00000
     21       5.8642      2.00000
     22       6.4607      2.00000
     23       8.2819      0.00000
     24       9.0801      0.00000
     25      11.6627      0.00000
     26      12.5454      0.00000

 k-point    31 :       0.4444    0.4444    0.2222
  band No.  band energies     occupation 
      1       2.2100      2.00000
      2       2.6349      2.00000
      3       2.6349      2.00000
      4       2.8537      2.00000
      5       4.1099      2.00000
      6       4.2004      2.00000
      7       4.2004      2.00000
      8       4.3616      2.00000
      9       4.3915      2.00000
     10       4.4291      2.00000
     11       4.4291      2.00000
     12       4.5244      2.00000
     13       4.5773      2.00000
     14       4.6573      2.00000
     15       4.6573      2.00000
     16       4.6739      2.00000
     17       5.4572      2.00000
     18       5.5885      2.00000
     19       5.5885      2.00000
     20       5.6174      2.00000
     21       6.3014      2.00000
     22       7.0638      2.00000
     23       7.0638      2.00000
     24       7.9512      0.00000
     25      12.3731      0.00000
     26      13.4835      0.00000

 k-point    32 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1       1.5038      2.00000
      2       2.8283      2.00000
      3       2.8283      2.00000
      4       2.8283      2.00000
      5       4.0333      2.00000
      6       4.0333      2.00000
      7       4.0333      2.00000
      8       4.4269      2.00000
      9       4.5010      2.00000
     10       4.5010      2.00000
     11       4.5061      2.00000
     12       4.5061      2.00000
     13       4.5061      2.00000
     14       4.7065      2.00000
     15       4.7065      2.00000
     16       4.7065      2.00000
     17       5.5182      2.00000
     18       5.5182      2.00000
     19       5.8005      2.00000
     20       5.8005      2.00000
     21       5.8005      2.00000
     22       7.8738      0.00000
     23       7.8738      0.00000
     24       7.8738      0.00000
     25      12.3535      0.00000
     26      12.3535      0.00000

 k-point    33 :       0.4444    0.3333    0.3333
  band No.  band energies     occupation 
      1       1.9965      2.00000
      2       2.4497      2.00000
      3       2.7915      2.00000
      4       2.7915      2.00000
      5       4.1244      2.00000
      6       4.1244      2.00000
      7       4.2644      2.00000
      8       4.4252      2.00000
      9       4.5023      2.00000
     10       4.5736      2.00000
     11       4.5950      2.00000
     12       4.6178      2.00000
     13       4.6217      2.00000
     14       4.6217      2.00000
     15       4.6965      2.00000
     16       4.6965      2.00000
     17       5.6772      2.00000
     18       5.7504      2.00000
     19       5.7608      2.00000
     20       5.7608      2.00000
     21       5.7754      2.00000
     22       6.5770      2.00000
     23       8.1704      0.00000
     24       8.1704      0.00000
     25      11.4178      0.00000
     26      11.4178      0.00000

 k-point    34 :       0.4444    0.4444    0.3333
  band No.  band energies     occupation 
      1       2.2645      2.00000
      2       2.5258      2.00000
      3       2.5258      2.00000
      4       2.6360      2.00000
      5       4.2467      2.00000
      6       4.2947      2.00000
      7       4.2947      2.00000
      8       4.4015      2.00000
      9       4.4566      2.00000
     10       4.5053      2.00000
     11       4.5053      2.00000
     12       4.5215      2.00000
     13       4.9396      2.00000
     14       4.9396      2.00000
     15       4.9553      2.00000
     16       5.0133      2.00000
     17       5.6336      2.00000
     18       5.7345      2.00000
     19       5.7345      2.00000
     20       5.7369      2.00000
     21       6.1050      2.00000
     22       6.9746      2.00000
     23       6.9746      2.00000
     24       7.6262      0.00000
     25      11.3146      0.00000
     26      12.0370      0.00000

 k-point    35 :       0.4444    0.4444    0.4444
  band No.  band energies     occupation 
      1       2.3432      2.00000
      2       2.4639      2.00000
      3       2.4639      2.00000
      4       2.4639      2.00000
      5       4.3529      2.00000
      6       4.3529      2.00000
      7       4.3529      2.00000
      8       4.4045      2.00000
      9       4.4045      2.00000
     10       4.4272      2.00000
     11       4.4272      2.00000
     12       4.4272      2.00000
     13       5.3985      2.00000
     14       5.3985      2.00000
     15       5.3985      2.00000
     16       5.7479      2.00000
     17       5.7479      2.00000
     18       5.7838      2.00000
     19       5.7838      2.00000
     20       5.7838      2.00000
     21       5.9262      2.00000
     22       6.8470      2.00000
     23       6.8470      2.00000
     24       6.8470      2.00000
     25      11.2172      0.00000
     26      11.2172      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
 -3.013  -0.000   0.000   0.000  -0.000  -4.634   0.000  -0.000
 -0.000  -3.013   0.000  -0.000  -0.000   0.000  -4.634  -0.000
  0.000   0.000  -3.001  -0.000  -0.000  -0.000  -0.000  -4.642
  0.000  -0.000  -0.000  -3.013  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -3.001   0.000   0.000   0.000
 -4.634   0.000  -0.000  -0.000   0.000  10.228  -0.000   0.000
  0.000  -4.634  -0.000   0.000   0.000  -0.000  10.228   0.000
 -0.000  -0.000  -4.642   0.000   0.000   0.000   0.000  10.232
 -0.000   0.000   0.000  -4.634   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -4.642  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.907   0.000   0.000  -0.000   0.000  -0.016  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   1.907  -0.000  -0.000   0.000   0.000  -0.016  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   1.926   0.000   0.000   0.000   0.000  -0.035   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   1.907   0.000  -0.000  -0.000  -0.000  -0.016  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   1.926  -0.000  -0.000   0.000   0.000  -0.035  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.016   0.000   0.000  -0.000  -0.000   0.017   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.016   0.000  -0.000  -0.000  -0.000   0.017  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.035   0.000   0.000   0.000  -0.000   0.016  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.016   0.000  -0.000  -0.000  -0.000   0.017   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.035  -0.000  -0.000  -0.000   0.000   0.016  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   1.775  -0.170   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.170   0.022   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.233  -0.000  -0.000  -0.015
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.233   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.233  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.015  -0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.015   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.015   0.000


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


    CHARGE:  cpu time      0.1200: real time      0.1201
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.4736: real time      0.4736
    STRESS:  cpu time      0.7708: real time      0.7710
    FORCOR:  cpu time      0.0051: real time      0.0051
    FORHAR:  cpu time      0.0012: real time      0.0012
    MIXING:  cpu time      0.0045: real time      0.0045
    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   244.09265   244.09265   244.09265
  Ewald   -1466.05688 -1466.05688 -1466.05688    -0.00000     0.00000    -0.00000
  Hartree   455.41318   455.41318   455.41318    -0.00000    -0.00000    -0.00000
  E(xc)    -257.24847  -257.24847  -257.24847    -0.00000    -0.00000     0.00000
  Local     370.43870   370.43870   370.43870     0.00000     0.00000     0.00000
  n-local   -78.54755   -87.14694   -88.58642     0.43777     2.66940     1.12897
  augment   379.36897   379.36897   379.36897     0.00000    -0.00000     0.00000
  Kinetic   366.38826   357.89194   352.24301    -3.49905    -0.03950    -1.21438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08891     0.08891     0.08891    -0.00000     0.00000     0.00000
  in kB       2.97172     2.97172     2.97172    -0.00000     0.00000     0.00000
  external pressure =        2.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       47.94
      direct lattice vectors                 reciprocal lattice vectors
     3.632669057 -0.000000000  0.000000000     0.275279687  0.000000000  0.000000000
    -0.000000000  3.632669057 -0.000000000     0.000000000  0.275279687  0.000000000
    -0.000000000 -0.000000000  3.632669057    -0.000000000  0.000000000  0.275279687

  length of vectors
     3.632669057  3.632669057  3.632669057     0.275279687  0.275279687  0.275279687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E-11 0.812E-11 0.311E-11   0.257E-13 0.134E-14 0.108E-13   0.142E-23 0.207E-23 -.248E-23   -.824E-14 -.386E-13 -.526E-13
   0.334E-13 0.590E-12 0.638E-12   0.247E-13 -.125E-13 0.105E-15   0.537E-24 -.165E-23 -.414E-24   -.124E-13 0.370E-13 0.461E-13
   0.681E-12 0.116E-11 0.233E-11   -.287E-13 0.124E-13 0.280E-15   -.154E-23 0.207E-23 -.248E-23   -.866E-14 -.211E-13 0.354E-13
   0.681E-12 0.456E-11 0.291E-11   -.288E-13 -.136E-14 -.104E-13   0.102E-23 0.000E+00 0.331E-23   -.242E-13 0.267E-13 -.426E-13
 -----------------------------------------------------------------------------------------------
   0.272E-11 0.144E-10 0.898E-11   -.727E-14 -.431E-16 0.771E-15   0.143E-23 0.248E-23 -.207E-23   -.535E-13 0.397E-14 -.138E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.63267      3.63267      3.63267        -0.000000     -0.000000     -0.000000
     -0.00000      1.81633      1.81633         0.000000      0.000000      0.000000
      1.81633      3.63267      1.81633         0.000000      0.000000     -0.000000
      1.81633      1.81633     -0.00000        -0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.92189711 eV

  energy  without entropy=      -14.91973685  energy(sigma->0) =      -14.92081698
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2671289E-03-0.267E-03
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.8857891E+01-0.886E+01
 


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


    POTLOK:  cpu time      0.3320: real time      0.3320


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


 Steepest descent step on ions:
 trial-energy change:   -0.000267  1 .order   -0.000236   -0.001009    0.000537
  (g-gl).g = 0.101E-02      g.g   = 0.101E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.329E-58   g(Stress)= 0.101E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.67899  (harmonic =   0.65255) maximal distance =0.00000000
 next E    =   -14.921982   (d E  =  -0.00035)


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


      MLFF:  cpu time      0.0006: real time      0.0013
    WAVPRE:  cpu time      0.0174: real time      0.0175
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0080: real time      0.0080
    ORTHCH:  cpu time      0.1096: real time      0.1097
     LOOP+:  cpu time     12.7214: real time     12.7269


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




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


    POTLOK:  cpu time      0.0052: real time      0.0053
    SETDIJ:  cpu time      0.3242: real time      0.3242
     EDDAV:  cpu time      1.0332: real time      1.0334
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1101: real time      0.1101
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.4780: real time      1.4783

 eigenvalue-minimisations  :  1834
 total energy-change (2. order) :-0.3634235E-02  (-0.5474647E-02)
 number of electron      43.9999980 magnetization 
 augmentation part       28.1136395 magnetization 

 Broyden mixing:
  rms(total) = 0.48967E-01    rms(broyden)= 0.48960E-01
  rms(prec ) = 0.10332E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1365.35573252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.42915747
  PAW double counting   =      5247.26522723    -5678.49660595
  entropy T*S    EENTRO =        -0.00220488
  eigenvalues    EBANDS =       191.02827291
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92553108 eV

  energy without entropy =      -14.92332620  energy(sigma->0) =      -14.92442864


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




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


    POTLOK:  cpu time      0.0059: real time      0.0060
    SETDIJ:  cpu time      0.3234: real time      0.3234
     EDDAV:  cpu time      1.0705: real time      1.0707
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1077: real time      0.1078
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.5125: real time      1.5129

 eigenvalue-minimisations  :  1914
 total energy-change (2. order) : 0.2446599E-02  (-0.3106628E-02)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0230606 magnetization 

 Broyden mixing:
  rms(total) = 0.18364E-01    rms(broyden)= 0.18362E-01
  rms(prec ) = 0.43627E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7430
  0.7430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1368.42477499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.58680174
  PAW double counting   =      5248.02515108    -5679.98422297
  entropy T*S    EENTRO =        -0.00215646
  eigenvalues    EBANDS =       194.66976248
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92308448 eV

  energy without entropy =      -14.92092801  energy(sigma->0) =      -14.92200624


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




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


    POTLOK:  cpu time      0.0053: real time      0.0053
    SETDIJ:  cpu time      0.3246: real time      0.3247
     EDDAV:  cpu time      1.0727: real time      1.0728
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1096: real time      0.1096
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.5174: real time      1.5176

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1017312E-02  (-0.4951187E-03)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0574724 magnetization 

 Broyden mixing:
  rms(total) = 0.67512E-02    rms(broyden)= 0.67505E-02
  rms(prec ) = 0.11323E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6157
  0.6512  2.5802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1367.47741361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.53912548
  PAW double counting   =      5246.41706414    -5677.85255405
  entropy T*S    EENTRO =        -0.00216574
  eigenvalues    EBANDS =       193.24752197
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92206716 eV

  energy without entropy =      -14.91990142  energy(sigma->0) =      -14.92098429


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




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


    POTLOK:  cpu time      0.0054: real time      0.0054
    SETDIJ:  cpu time      0.3252: real time      0.3254
     EDDAV:  cpu time      1.4697: real time      1.4699
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1075: real time      0.1075
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.9130: real time      1.9134

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.9096304E-04  (-0.4717471E-05)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0550147 magnetization 

 Broyden mixing:
  rms(total) = 0.26882E-03    rms(broyden)= 0.26859E-03
  rms(prec ) = 0.57710E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4259
  0.6546  1.1066  2.5166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1367.86585806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.56114411
  PAW double counting   =      5244.72500489    -5675.87034445
  entropy T*S    EENTRO =        -0.00216396
  eigenvalues    EBANDS =       193.32388660
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92197620 eV

  energy without entropy =      -14.91981224  energy(sigma->0) =      -14.92089422


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




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


    POTLOK:  cpu time      0.0053: real time      0.0053
    SETDIJ:  cpu time      0.3236: real time      0.3237
     EDDAV:  cpu time      0.9257: real time      0.9259
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2555: real time      1.2558

 eigenvalue-minimisations  :  1580
 total energy-change (2. order) :-0.4012600E-07  (-0.3971716E-06)
 number of electron      43.9999980 magnetization 
 augmentation part       28.0550147 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       243.61888531
  Ewald energy   TEWEN  =     -4395.32136728
  -Hartree energ DENC   =     -1367.87124335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.56140197
  PAW double counting   =      5244.76859289    -5675.94040356
  entropy T*S    EENTRO =        -0.00216370
  eigenvalues    EBANDS =       193.35548484
  atomic energy  EATOM  =      5563.90883663
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.92197624 eV

  energy without entropy =      -14.91981255  energy(sigma->0) =      -14.92089439


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




 average (electrostatic) potential at core
  the test charge radii are     0.9430
  (the norm of the test charge is              1.0000)
       1 -63.8667       2 -63.8667       3 -63.8667       4 -63.8667
 
 
 
 E-fermi :   7.3415     XC(G=0): -12.6299     alpha+bet :-13.2034

 val. band max:        7.2932554155   @ k =   0.3333   0.3333   0.0000
 cond. band min:       7.3542227689   @ k =   0.3333   0.3333   0.1111
 fundamental gap:      0.0609673534
 Fermi energy:         7.3415478795

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.8438      2.00000
      2       2.5984      2.00000
      3       2.5984      2.00000
      4       2.5984      2.00000
      5       3.0470      2.00000
      6       3.0470      2.00000
      7       3.0470      2.00000
      8       4.4047      2.00000
      9       4.4047      2.00000
     10       4.4047      2.00000
     11       5.2056      2.00000
     12       5.2056      2.00000
     13       5.7416      2.00000
     14       5.7416      2.00000
     15       5.7416      2.00000
     16       5.8990      2.00000
     17       5.8990      2.00000
     18       5.8990      2.00000
     19       5.8990      2.00000
     20       5.8990      2.00000
     21       5.8990      2.00000
     22       8.8924      0.00000
     23       8.8924      0.00000
     24       8.8924      0.00000
     25      14.3803      0.00000
     26      14.3803      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.6956      2.00000
      2       2.5943      2.00000
      3       2.6665      2.00000
      4       2.6665      2.00000
      5       3.0858      2.00000
      6       3.0882      2.00000
      7       3.0882      2.00000
      8       4.3615      2.00000
      9       4.4393      2.00000
     10       4.4393      2.00000
     11       5.1666      2.00000
     12       5.2214      2.00000
     13       5.6555      2.00000
     14       5.6555      2.00000
     15       5.6910      2.00000
     16       5.6910      2.00000
     17       5.7250      2.00000
     18       5.8394      2.00000
     19       5.8394      2.00000
     20       5.8991      2.00000
     21       5.8991      2.00000
     22       8.0415      0.00000
     23       9.2690      0.00000
     24       9.2690      0.00000
     25      14.4356      0.00000
     26      14.4356      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.2567      2.00000
      2       2.5260      2.00000
      3       2.8531      2.00000
      4       2.8531      2.00000
      5       3.1981      2.00000
      6       3.2129      2.00000
      7       3.2129      2.00000
      8       4.2379      2.00000
      9       4.5417      2.00000
     10       4.5417      2.00000
     11       5.0578      2.00000
     12       5.1433      2.00000
     13       5.1433      2.00000
     14       5.2670      2.00000
     15       5.5485      2.00000
     16       5.5485      2.00000
     17       5.6748      2.00000
     18       5.6748      2.00000
     19       5.6775      2.00000
     20       5.8993      2.00000
     21       5.8993      2.00000
     22       6.5322      2.00000
     23      10.1791      0.00000
     24      10.1791      0.00000
     25      14.6106      0.00000
     26      14.6106      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.5478      2.00000
      2       2.1908      2.00000
      3       3.0999      2.00000
      4       3.0999      2.00000
      5       3.3724      2.00000
      6       3.4246      2.00000
      7       3.4246      2.00000
      8       4.0509      2.00000
      9       4.6024      2.00000
     10       4.6024      2.00000
     11       4.7069      2.00000
     12       4.7069      2.00000
     13       4.9074      2.00000
     14       5.3326      2.00000
     15       5.3372      2.00000
     16       5.3514      2.00000
     17       5.3514      2.00000
     18       5.4406      2.00000
     19       5.4406      2.00000
     20       5.6052      2.00000
     21       5.8996      2.00000
     22       5.8996      2.00000
     23      11.3777      0.00000
     24      11.3777      0.00000
     25      14.9309      0.00000
     26      14.9309      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.3804      2.00000
      2       1.3954      2.00000
      3       3.2927      2.00000
      4       3.2927      2.00000
      5       3.5897      2.00000
      6       3.7268      2.00000
      7       3.7268      2.00000
      8       3.8253      2.00000
      9       4.1214      2.00000
     10       4.1214      2.00000
     11       4.7785      2.00000
     12       4.8169      2.00000
     13       4.9249      2.00000
     14       4.9249      2.00000
     15       5.1785      2.00000
     16       5.1785      2.00000
     17       5.1908      2.00000
     18       5.1908      2.00000
     19       5.4240      2.00000
     20       5.5170      2.00000
     21       5.8998      2.00000
     22       5.8998      2.00000
     23      12.7683      0.00000
     24      12.7683      0.00000
     25      14.3120      0.00000
     26      14.3120      0.00000

 k-point     6 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -1.5485      2.00000
      2       2.6653      2.00000
      3       2.6653      2.00000
      4       2.7316      2.00000
      5       3.1256      2.00000
      6       3.1256      2.00000
      7       3.1268      2.00000
      8       4.3383      2.00000
      9       4.4555      2.00000
     10       4.4675      2.00000
     11       5.1566      2.00000
     12       5.2146      2.00000
     13       5.4920      2.00000
     14       5.5446      2.00000
     15       5.5446      2.00000
     16       5.6443      2.00000
     17       5.7059      2.00000
     18       5.7059      2.00000
     19       5.8393      2.00000
     20       5.8393      2.00000
     21       5.8606      2.00000
     22       8.4102      0.00000
     23       8.4102      0.00000
     24       9.6047      0.00000
     25      14.4913      0.00000
     26      15.6094      0.00000

 k-point     7 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -1.1131      2.00000
      2       2.6065      2.00000
      3       2.8609      2.00000
      4       2.9106      2.00000
      5       3.2340      2.00000
      6       3.2430      2.00000
      7       3.2461      2.00000
      8       4.2296      2.00000
      9       4.5476      2.00000
     10       4.5480      2.00000
     11       5.0314      2.00000
     12       5.0619      2.00000
     13       5.0678      2.00000
     14       5.2622      2.00000
     15       5.2903      2.00000
     16       5.5117      2.00000
     17       5.5587      2.00000
     18       5.6615      2.00000
     19       5.6741      2.00000
     20       5.8387      2.00000
     21       5.8402      2.00000
     22       6.9653      2.00000
     23       9.2405      0.00000
     24      10.4544      0.00000
     25      14.6568      0.00000
     26      15.8712      0.00000

 k-point     8 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -0.4105      2.00000
      2       2.2865      2.00000
      3       3.1228      2.00000
      4       3.1521      2.00000
      5       3.4019      2.00000
      6       3.4327      2.00000
      7       3.4502      2.00000
      8       4.0527      2.00000
      9       4.5052      2.00000
     10       4.5689      2.00000
     11       4.6481      2.00000
     12       4.7094      2.00000
     13       4.8964      2.00000
     14       4.9653      2.00000
     15       5.3277      2.00000
     16       5.3500      2.00000
     17       5.3627      2.00000
     18       5.4397      2.00000
     19       5.5375      2.00000
     20       5.8359      2.00000
     21       5.8378      2.00000
     22       5.9672      2.00000
     23      10.2789      0.00000
     24      11.6113      0.00000
     25      14.2018      0.00000
     26      15.0846      0.00000

 k-point     9 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1       0.5074      2.00000
      2       1.5078      2.00000
      3       3.3359      2.00000
      4       3.3485      2.00000
      5       3.6109      2.00000
      6       3.6914      2.00000
      7       3.7406      2.00000
      8       3.8371      2.00000
      9       4.0488      2.00000
     10       4.1168      2.00000
     11       4.6383      2.00000
     12       4.6420      2.00000
     13       4.9255      2.00000
     14       5.0348      2.00000
     15       5.1779      2.00000
     16       5.1820      2.00000
     17       5.1964      2.00000
     18       5.2784      2.00000
     19       5.4639      2.00000
     20       5.6123      2.00000
     21       5.8357      2.00000
     22       5.8367      2.00000
     23      11.4539      0.00000
     24      12.7616      0.00000
     25      12.9759      0.00000
     26      14.5037      0.00000

 k-point    10 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -0.6887      2.00000
      2       2.8302      2.00000
      3       2.8302      2.00000
      4       3.0671      2.00000
      5       3.3338      2.00000
      6       3.3421      2.00000
      7       3.3421      2.00000
      8       4.1732      2.00000
      9       4.5680      2.00000
     10       4.6002      2.00000
     11       4.7604      2.00000
     12       4.7604      2.00000
     13       4.8149      2.00000
     14       5.0379      2.00000
     15       5.3118      2.00000
     16       5.4051      2.00000
     17       5.5339      2.00000
     18       5.5339      2.00000
     19       5.6723      2.00000
     20       5.6723      2.00000
     21       5.7474      2.00000
     22       7.7316      0.00000
     23       7.7316      0.00000
     24      11.1964      0.00000
     25      13.9196      0.00000
     26      14.9651      0.00000

 k-point    11 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1      -0.0068      2.00000
      2       2.5540      2.00000
      3       3.1388      2.00000
      4       3.2844      2.00000
      5       3.4690      2.00000
      6       3.4901      2.00000
      7       3.5238      2.00000
      8       4.0440      2.00000
      9       4.2837      2.00000
     10       4.4626      2.00000
     11       4.4756      2.00000
     12       4.5740      2.00000
     13       4.7337      2.00000
     14       4.9792      2.00000
     15       5.2537      2.00000
     16       5.3494      2.00000
     17       5.4224      2.00000
     18       5.4380      2.00000
     19       5.4518      2.00000
     20       5.6702      2.00000
     21       5.6957      2.00000
     22       6.5856      2.00000
     23       8.6219      0.00000
     24      12.2654      0.00000
     25      12.2655      0.00000
     26      15.3103      0.00000

 k-point    12 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1       0.8771      2.00000
      2       1.8279      2.00000
      3       3.4201      2.00000
      4       3.5039      2.00000
      5       3.5934      2.00000
      6       3.6725      2.00000
      7       3.7783      2.00000
      8       3.8664      2.00000
      9       3.8871      2.00000
     10       4.0988      2.00000
     11       4.3985      2.00000
     12       4.4930      2.00000
     13       4.9350      2.00000
     14       5.0407      2.00000
     15       5.1407      2.00000
     16       5.1795      2.00000
     17       5.1801      2.00000
     18       5.2267      2.00000
     19       5.6550      2.00000
     20       5.6699      2.00000
     21       5.6756      2.00000
     22       5.9675      2.00000
     23       9.6428      0.00000
     24      10.8409      0.00000
     25      13.5688      0.00000
     26      15.0570      0.00000

 k-point    13 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1       0.6349      2.00000
      2       2.9280      2.00000
      3       2.9280      2.00000
      4       3.4063      2.00000
      5       3.5758      2.00000
      6       3.6349      2.00000
      7       3.6349      2.00000
      8       3.9947      2.00000
      9       4.1358      2.00000
     10       4.1358      2.00000
     11       4.2824      2.00000
     12       4.5115      2.00000
     13       4.8167      2.00000
     14       4.9179      2.00000
     15       5.1375      2.00000
     16       5.2529      2.00000
     17       5.2529      2.00000
     18       5.4394      2.00000
     19       5.4394      2.00000
     20       5.5667      2.00000
     21       5.6699      2.00000
     22       7.2933      1.82804
     23       7.2933      1.82804
     24      10.5852      0.00000
     25      13.2477      0.00000
     26      15.7488      0.00000

 k-point    14 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.4493      2.00000
      2       2.2970      2.00000
      3       3.2790      2.00000
      4       3.4378      2.00000
      5       3.7220      2.00000
      6       3.7665      2.00000
      7       3.8295      2.00000
      8       3.8866      2.00000
      9       3.8956      2.00000
     10       4.0565      2.00000
     11       4.2167      2.00000
     12       4.3897      2.00000
     13       4.9361      2.00000
     14       4.9753      2.00000
     15       5.0470      2.00000
     16       5.0819      2.00000
     17       5.0927      2.00000
     18       5.1938      2.00000
     19       5.4517      2.00000
     20       5.4881      2.00000
     21       5.9793      2.00000
     22       6.4555      2.00000
     23       8.1432      0.00000
     24       9.2173      0.00000
     25      14.4827      0.00000
     26      15.9225      0.00000

 k-point    15 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1       2.1380      2.00000
      2       2.7990      2.00000
      3       2.7990      2.00000
      4       3.1925      2.00000
      5       3.8772      2.00000
      6       3.8772      2.00000
      7       3.9025      2.00000
      8       3.9367      2.00000
      9       3.9809      2.00000
     10       4.0875      2.00000
     11       4.0875      2.00000
     12       4.2783      2.00000
     13       4.8701      2.00000
     14       4.9422      2.00000
     15       4.9498      2.00000
     16       4.9498      2.00000
     17       5.0730      2.00000
     18       5.2383      2.00000
     19       5.2383      2.00000
     20       5.3338      2.00000
     21       6.4215      2.00000
     22       7.0875      2.00000
     23       7.0875      2.00000
     24       7.9720      0.00000
     25      15.6569      0.00000
     26      17.0490      0.00000

 k-point    16 :       0.1111    0.1111    0.1111
  band No.  band energies     occupation 
      1      -1.4026      2.00000
      2       2.7326      2.00000
      3       2.7326      2.00000
      4       2.7326      2.00000
      5       3.1631      2.00000
      6       3.1631      2.00000
      7       3.1631      2.00000
      8       4.3182      2.00000
      9       4.4798      2.00000
     10       4.4798      2.00000
     11       5.1805      2.00000
     12       5.1805      2.00000
     13       5.4004      2.00000
     14       5.4004      2.00000
     15       5.4004      2.00000
     16       5.5898      2.00000
     17       5.5898      2.00000
     18       5.5898      2.00000
     19       5.8460      2.00000
     20       5.8460      2.00000
     21       5.8460      2.00000
     22       8.7218      0.00000
     23       8.7218      0.00000
     24       8.7218      0.00000
     25      15.6938      0.00000
     26      15.6938      0.00000

 k-point    17 :       0.2222    0.1111    0.1111
  band No.  band energies     occupation 
      1      -0.9712      2.00000
      2       2.6806      2.00000
      3       2.9176      2.00000
      4       2.9176      2.00000
      5       3.2688      2.00000
      6       3.2759      2.00000
      7       3.2759      2.00000
      8       4.2232      2.00000
      9       4.5482      2.00000
     10       4.5528      2.00000
     11       4.9628      2.00000
     12       4.9628      2.00000
     13       5.0938      2.00000
     14       5.1281      2.00000
     15       5.2483      2.00000
     16       5.4466      2.00000
     17       5.4735      2.00000
     18       5.4735      2.00000
     19       5.7960      2.00000
     20       5.8240      2.00000
     21       5.8240      2.00000
     22       7.2579      1.98203
     23       9.4767      0.00000
     24       9.4767      0.00000
     25      15.8960      0.00000
     26      15.8960      0.00000

 k-point    18 :       0.3333    0.1111    0.1111
  band No.  band energies     occupation 
      1      -0.2760      2.00000
      2       2.3728      2.00000
      3       3.1696      2.00000
      4       3.1696      2.00000
      5       3.4327      2.00000
      6       3.4563      2.00000
      7       3.4563      2.00000
      8       4.0583      2.00000
      9       4.4880      2.00000
     10       4.4880      2.00000
     11       4.6268      2.00000
     12       4.6745      2.00000
     13       4.7510      2.00000
     14       5.0347      2.00000
     15       5.2514      2.00000
     16       5.3112      2.00000
     17       5.3112      2.00000
     18       5.3500      2.00000
     19       5.7095      2.00000
     20       5.8043      2.00000
     21       5.8043      2.00000
     22       6.1567      2.00000
     23      10.4607      0.00000
     24      10.4607      0.00000
     25      14.4439      0.00000
     26      14.4439      0.00000

 k-point    19 :       0.4444    0.1111    0.1111
  band No.  band energies     occupation 
      1       0.6299      2.00000
      2       1.6125      2.00000
      3       3.3908      2.00000
      4       3.3908      2.00000
      5       3.6357      2.00000
      6       3.6666      2.00000
      7       3.6666      2.00000
      8       3.8531      2.00000
      9       4.0924      2.00000
     10       4.0924      2.00000
     11       4.5546      2.00000
     12       4.5882      2.00000
     13       4.8405      2.00000
     14       5.0396      2.00000
     15       5.1679      2.00000
     16       5.1679      2.00000
     17       5.1795      2.00000
     18       5.4713      2.00000
     19       5.5354      2.00000
     20       5.5965      2.00000
     21       5.7956      2.00000
     22       5.7956      2.00000
     23      11.5587      0.00000
     24      11.5587      0.00000
     25      13.0287      0.00000
     26      13.0287      0.00000

 k-point    20 :       0.2222    0.2222    0.1111
  band No.  band energies     occupation 
      1      -0.5524      2.00000
      2       2.8830      2.00000
      3       2.8830      2.00000
      4       3.0692      2.00000
      5       3.3667      2.00000
      6       3.3739      2.00000
      7       3.3739      2.00000
      8       4.1767      2.00000
      9       4.5653      2.00000
     10       4.5828      2.00000
     11       4.7112      2.00000
     12       4.7112      2.00000
     13       4.7404      2.00000
     14       5.0965      2.00000
     15       5.2867      2.00000
     16       5.3230      2.00000
     17       5.3464      2.00000
     18       5.3464      2.00000
     19       5.7767      2.00000
     20       5.7767      2.00000
     21       5.7785      2.00000
     22       7.9174      0.00000
     23       7.9174      0.00000
     24      10.0946      0.00000
     25      14.1793      0.00000
     26      16.2762      0.00000

 k-point    21 :       0.3333    0.2222    0.1111
  band No.  band energies     occupation 
      1       0.1187      2.00000
      2       2.6077      2.00000
      3       3.1555      2.00000
      4       3.2713      2.00000
      5       3.5002      2.00000
      6       3.5278      2.00000
      7       3.5397      2.00000
      8       4.0626      2.00000
      9       4.3057      2.00000
     10       4.4269      2.00000
     11       4.4498      2.00000
     12       4.5680      2.00000
     13       4.6635      2.00000
     14       5.0867      2.00000
     15       5.1559      2.00000
     16       5.1835      2.00000
     17       5.2290      2.00000
     18       5.4284      2.00000
     19       5.6811      2.00000
     20       5.7245      2.00000
     21       5.7253      2.00000
     22       6.6816      2.00000
     23       8.7522      0.00000
     24      10.8949      0.00000
     25      12.5976      0.00000
     26      14.9580      0.00000

 k-point    22 :       0.4444    0.2222    0.1111
  band No.  band energies     occupation 
      1       0.9839      2.00000
      2       1.9062      2.00000
      3       3.4149      2.00000
      4       3.4851      2.00000
      5       3.5703      2.00000
      6       3.6551      2.00000
      7       3.7120      2.00000
      8       3.8985      2.00000
      9       4.0602      2.00000
     10       4.1555      2.00000
     11       4.3865      2.00000
     12       4.4834      2.00000
     13       4.7865      2.00000
     14       4.9561      2.00000
     15       5.0805      2.00000
     16       5.1037      2.00000
     17       5.2389      2.00000
     18       5.4984      2.00000
     19       5.6246      2.00000
     20       5.6932      2.00000
     21       5.6936      2.00000
     22       5.9569      2.00000
     23       9.7270      0.00000
     24      10.7988      0.00000
     25      12.3631      0.00000
     26      13.5178      0.00000

 k-point    23 :       0.3333    0.3333    0.1111
  band No.  band energies     occupation 
      1       0.7423      2.00000
      2       2.9142      2.00000
      3       2.9142      2.00000
      4       3.3274      2.00000
      5       3.6311      2.00000
      6       3.6883      2.00000
      7       3.6883      2.00000
      8       4.0365      2.00000
      9       4.1813      2.00000
     10       4.1813      2.00000
     11       4.3170      2.00000
     12       4.5125      2.00000
     13       4.6802      2.00000
     14       5.0429      2.00000
     15       5.0694      2.00000
     16       5.0694      2.00000
     17       5.0840      2.00000
     18       5.6002      2.00000
     19       5.6002      2.00000
     20       5.6330      2.00000
     21       5.6386      2.00000
     22       7.3542      0.71997
     23       7.3542      0.71997
     24      10.4842      0.00000
     25      12.1454      0.00000
     26      15.7482      0.00000

 k-point    24 :       0.4444    0.3333    0.1111
  band No.  band energies     occupation 
      1       1.5239      2.00000
      2       2.3211      2.00000
      3       3.1748      2.00000
      4       3.3075      2.00000
      5       3.7710      2.00000
      6       3.8320      2.00000
      7       3.8437      2.00000
      8       3.9622      2.00000
      9       4.0634      2.00000
     10       4.1838      2.00000
     11       4.2398      2.00000
     12       4.3975      2.00000
     13       4.7457      2.00000
     14       4.8869      2.00000
     15       4.9504      2.00000
     16       4.9732      2.00000
     17       5.1941      2.00000
     18       5.4082      2.00000
     19       5.5496      2.00000
     20       5.5628      2.00000
     21       5.9442      2.00000
     22       6.4446      2.00000
     23       8.1839      0.00000
     24       9.2334      0.00000
     25      13.0677      0.00000
     26      14.2933      0.00000

 k-point    25 :       0.4444    0.4444    0.1111
  band No.  band energies     occupation 
      1       2.1554      2.00000
      2       2.7408      2.00000
      3       2.7408      2.00000
      4       3.0689      2.00000
      5       3.9763      2.00000
      6       4.0093      2.00000
      7       4.0093      2.00000
      8       4.0159      2.00000
      9       4.1324      2.00000
     10       4.1324      2.00000
     11       4.1516      2.00000
     12       4.2983      2.00000
     13       4.7304      2.00000
     14       4.8197      2.00000
     15       4.8197      2.00000
     16       4.8344      2.00000
     17       5.2265      2.00000
     18       5.3731      2.00000
     19       5.3731      2.00000
     20       5.4358      2.00000
     21       6.3871      2.00000
     22       7.0778      2.00000
     23       7.0778      2.00000
     24       7.9756      0.00000
     25      14.0760      0.00000
     26      15.3187      0.00000

 k-point    26 :       0.2222    0.2222    0.2222
  band No.  band energies     occupation 
      1      -0.1518      2.00000
      2       3.0137      2.00000
      3       3.0137      2.00000
      4       3.0137      2.00000
      5       3.4754      2.00000
      6       3.4754      2.00000
      7       3.4754      2.00000
      8       4.1687      2.00000
      9       4.5523      2.00000
     10       4.5523      2.00000
     11       4.5523      2.00000
     12       4.5644      2.00000
     13       4.5644      2.00000
     14       5.1500      2.00000
     15       5.1500      2.00000
     16       5.1500      2.00000
     17       5.2348      2.00000
     18       5.2348      2.00000
     19       5.8068      2.00000
     20       5.8068      2.00000
     21       5.8068      2.00000
     22       8.4097      0.00000
     23       8.4097      0.00000
     24       8.4097      0.00000
     25      14.7042      0.00000
     26      14.7042      0.00000

 k-point    27 :       0.3333    0.2222    0.2222
  band No.  band energies     occupation 
      1       0.4835      2.00000
      2       2.7362      2.00000
      3       3.1593      2.00000
      4       3.1593      2.00000
      5       3.6296      2.00000
      6       3.6296      2.00000
      7       3.6512      2.00000
      8       4.1138      2.00000
      9       4.3527      2.00000
     10       4.3527      2.00000
     11       4.3745      2.00000
     12       4.5462      2.00000
     13       4.5850      2.00000
     14       4.9595      2.00000
     15       5.0258      2.00000
     16       5.0258      2.00000
     17       5.2521      2.00000
     18       5.4018      2.00000
     19       5.7618      2.00000
     20       5.7618      2.00000
     21       5.7816      2.00000
     22       7.0058      2.00000
     23       9.0908      0.00000
     24       9.0908      0.00000
     25      13.0842      0.00000
     26      13.0842      0.00000

 k-point    28 :       0.4444    0.2222    0.2222
  band No.  band energies     occupation 
      1       1.2857      2.00000
      2       2.1132      2.00000
      3       3.2636      2.00000
      4       3.2636      2.00000
      5       3.7258      2.00000
      6       3.7258      2.00000
      7       3.8432      2.00000
      8       4.0027      2.00000
      9       4.2593      2.00000
     10       4.2593      2.00000
     11       4.3509      2.00000
     12       4.4533      2.00000
     13       4.6599      2.00000
     14       4.7886      2.00000
     15       4.9390      2.00000
     16       4.9390      2.00000
     17       5.4928      2.00000
     18       5.5641      2.00000
     19       5.6970      2.00000
     20       5.7125      2.00000
     21       5.7125      2.00000
     22       6.0473      2.00000
     23       9.7857      0.00000
     24       9.7857      0.00000
     25      11.9179      0.00000
     26      11.9179      0.00000

 k-point    29 :       0.3333    0.3333    0.2222
  band No.  band energies     occupation 
      1       1.0465      2.00000
      2       2.8702      2.00000
      3       2.8702      2.00000
      4       3.1162      2.00000
      5       3.7903      2.00000
      6       3.8426      2.00000
      7       3.8426      2.00000
      8       4.1732      2.00000
      9       4.3030      2.00000
     10       4.3030      2.00000
     11       4.3963      2.00000
     12       4.5088      2.00000
     13       4.5514      2.00000
     14       4.8477      2.00000
     15       4.8477      2.00000
     16       4.8628      2.00000
     17       5.2983      2.00000
     18       5.5578      2.00000
     19       5.7309      2.00000
     20       5.7454      2.00000
     21       5.7454      2.00000
     22       7.5442      0.00000
     23       7.5442      0.00000
     24       9.4031      0.00000
     25      11.7547      0.00000
     26      13.8451      0.00000

 k-point    30 :       0.4444    0.3333    0.2222
  band No.  band energies     occupation 
      1       1.7225      2.00000
      2       2.3749      2.00000
      3       2.9729      2.00000
      4       3.0512      2.00000
      5       3.9168      2.00000
      6       3.9515      2.00000
      7       4.0689      2.00000
      8       4.1852      2.00000
      9       4.3137      2.00000
     10       4.3530      2.00000
     11       4.4114      2.00000
     12       4.4208      2.00000
     13       4.5855      2.00000
     14       4.6913      2.00000
     15       4.7721      2.00000
     16       4.7778      2.00000
     17       5.4389      2.00000
     18       5.6423      2.00000
     19       5.6769      2.00000
     20       5.6798      2.00000
     21       5.8424      2.00000
     22       6.4378      2.00000
     23       8.2570      0.00000
     24       9.0551      0.00000
     25      11.6299      0.00000
     26      12.5125      0.00000

 k-point    31 :       0.4444    0.4444    0.2222
  band No.  band energies     occupation 
      1       2.1967      2.00000
      2       2.6213      2.00000
      3       2.6213      2.00000
      4       2.8398      2.00000
      5       4.0934      2.00000
      6       4.1836      2.00000
      7       4.1836      2.00000
      8       4.3442      2.00000
      9       4.3744      2.00000
     10       4.4118      2.00000
     11       4.4118      2.00000
     12       4.5070      2.00000
     13       4.5592      2.00000
     14       4.6390      2.00000
     15       4.6390      2.00000
     16       4.6554      2.00000
     17       5.4363      2.00000
     18       5.5673      2.00000
     19       5.5673      2.00000
     20       5.5961      2.00000
     21       6.2787      2.00000
     22       7.0402      2.00000
     23       7.0402      2.00000
     24       7.9269      0.00000
     25      12.3401      0.00000
     26      13.4497      0.00000

 k-point    32 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1       1.4911      2.00000
      2       2.8145      2.00000
      3       2.8145      2.00000
      4       2.8145      2.00000
      5       4.0171      2.00000
      6       4.0171      2.00000
      7       4.0171      2.00000
      8       4.4097      2.00000
      9       4.4831      2.00000
     10       4.4831      2.00000
     11       4.4885      2.00000
     12       4.4885      2.00000
     13       4.4885      2.00000
     14       4.6880      2.00000
     15       4.6880      2.00000
     16       4.6880      2.00000
     17       5.4972      2.00000
     18       5.4972      2.00000
     19       5.7786      2.00000
     20       5.7786      2.00000
     21       5.7786      2.00000
     22       7.8498      0.00000
     23       7.8498      0.00000
     24       7.8498      0.00000
     25      12.3205      0.00000
     26      12.3205      0.00000

 k-point    33 :       0.4444    0.3333    0.3333
  band No.  band energies     occupation 
      1       1.9835      2.00000
      2       2.4364      2.00000
      3       2.7778      2.00000
      4       2.7778      2.00000
      5       4.1079      2.00000
      6       4.1079      2.00000
      7       4.2474      2.00000
      8       4.4075      2.00000
      9       4.4843      2.00000
     10       4.5555      2.00000
     11       4.5774      2.00000
     12       4.6003      2.00000
     13       4.6034      2.00000
     14       4.6034      2.00000
     15       4.6786      2.00000
     16       4.6786      2.00000
     17       5.6557      2.00000
     18       5.7290      2.00000
     19       5.7390      2.00000
     20       5.7390      2.00000
     21       5.7536      2.00000
     22       6.5546      2.00000
     23       8.1471      0.00000
     24       8.1471      0.00000
     25      11.3848      0.00000
     26      11.3848      0.00000

 k-point    34 :       0.4444    0.4444    0.3333
  band No.  band energies     occupation 
      1       2.2514      2.00000
      2       2.5125      2.00000
      3       2.5125      2.00000
      4       2.6226      2.00000
      5       4.2296      2.00000
      6       4.2774      2.00000
      7       4.2774      2.00000
      8       4.3839      2.00000
      9       4.4388      2.00000
     10       4.4874      2.00000
     11       4.4874      2.00000
     12       4.5035      2.00000
     13       4.9212      2.00000
     14       4.9212      2.00000
     15       4.9369      2.00000
     16       4.9951      2.00000
     17       5.6123      2.00000
     18       5.7129      2.00000
     19       5.7129      2.00000
     20       5.7152      2.00000
     21       6.0832      2.00000
     22       6.9524      2.00000
     23       6.9524      2.00000
     24       7.6039      0.00000
     25      11.2815      0.00000
     26      12.0039      0.00000

 k-point    35 :       0.4444    0.4444    0.4444
  band No.  band energies     occupation 
      1       2.3302      2.00000
      2       2.4509      2.00000
      3       2.4509      2.00000
      4       2.4509      2.00000
      5       4.3354      2.00000
      6       4.3354      2.00000
      7       4.3354      2.00000
      8       4.3869      2.00000
      9       4.3869      2.00000
     10       4.4095      2.00000
     11       4.4095      2.00000
     12       4.4095      2.00000
     13       5.3788      2.00000
     14       5.3788      2.00000
     15       5.3788      2.00000
     16       5.7262      2.00000
     17       5.7262      2.00000
     18       5.7619      2.00000
     19       5.7619      2.00000
     20       5.7619      2.00000
     21       5.9079      2.00000
     22       6.8267      2.00000
     23       6.8267      2.00000
     24       6.8267      2.00000
     25      11.1840      0.00000
     26      11.1840      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
 -3.027   0.000   0.000  -0.000  -0.000  -4.624  -0.000  -0.000
  0.000  -3.027  -0.000  -0.000   0.000  -0.000  -4.624   0.000
  0.000  -0.000  -3.015   0.000  -0.000  -0.000   0.000  -4.631
 -0.000  -0.000   0.000  -3.027   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -3.015   0.000  -0.000   0.000
 -4.624  -0.000  -0.000   0.000   0.000  10.220   0.000   0.000
 -0.000  -4.624   0.000   0.000  -0.000   0.000  10.220  -0.000
 -0.000   0.000  -4.631  -0.000   0.000   0.000  -0.000  10.225
  0.000   0.000  -0.000  -4.624  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -4.631  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:            1
  1.907  -0.000   0.000  -0.000  -0.000  -0.016   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   1.907  -0.000   0.000   0.000  -0.000  -0.016   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   1.926   0.000   0.000  -0.000   0.000  -0.035  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   1.907   0.000  -0.000  -0.000  -0.000  -0.016  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   1.926  -0.000   0.000   0.000  -0.000  -0.035  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.016   0.000  -0.000   0.000  -0.000   0.017   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.016  -0.000   0.000   0.000   0.000   0.017   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.035   0.000  -0.000   0.000   0.000   0.016   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.016  -0.000  -0.000   0.000   0.000   0.017   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.035  -0.000  -0.000  -0.000   0.000   0.016   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   1.772  -0.170   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.170   0.022   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.232   0.000   0.000  -0.015
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.232   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.232  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.015  -0.000  -0.000   0.001
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.015   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.015   0.000


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


    CHARGE:  cpu time      0.1183: real time      0.1183
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.4731: real time      0.4731
    STRESS:  cpu time      0.7741: real time      0.7742
    FORCOR:  cpu time      0.0057: real time      0.0057
    FORHAR:  cpu time      0.0012: real time      0.0012
    MIXING:  cpu time      0.0046: real time      0.0046
    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   243.61889   243.61889   243.61889
  Ewald   -1465.10777 -1465.10777 -1465.10777    -0.00000    -0.00000    -0.00000
  Hartree   455.94479   455.94479   455.94479    -0.00000    -0.00000    -0.00000
  E(xc)    -257.23478  -257.23478  -257.23478    -0.00000    -0.00000     0.00000
  Local     369.51606   369.51606   369.51606    -0.00000     0.00000     0.00000
  n-local   -78.66688   -87.25781   -88.69244     0.43783     2.66840     1.12900
  augment   379.35511   379.35511   379.35511    -0.00000    -0.00000    -0.00000
  Kinetic   366.32777   357.83595   352.19404    -3.49422    -0.03641    -1.21155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00584     0.00584     0.00584     0.00000     0.00000     0.00000
  in kB       0.19487     0.19487     0.19487     0.00000     0.00000     0.00000
  external pressure =        0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       48.03
      direct lattice vectors                 reciprocal lattice vectors
     3.635022344 -0.000000000  0.000000000     0.275101473  0.000000000  0.000000000
    -0.000000000  3.635022344 -0.000000000     0.000000000  0.275101473  0.000000000
    -0.000000000 -0.000000000  3.635022344    -0.000000000  0.000000000  0.275101473

  length of vectors
     3.635022344  3.635022344  3.635022344     0.275101473  0.275101473  0.275101473


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.459E-13 -.730E-13 -.806E-13   -.314E-14 -.862E-14 0.408E-14   0.121E-23 0.165E-23 0.207E-23   0.405E-13 0.380E-12 0.575E-12
   -.109E-13 0.669E-12 0.661E-12   -.324E-14 -.899E-15 0.496E-14   0.278E-24 0.248E-23 -.827E-24   0.233E-13 -.164E-12 -.480E-12
   0.686E-12 -.739E-13 0.988E-11   0.118E-14 0.245E-14 0.514E-14   -.193E-24 0.827E-24 0.000E+00   -.262E-13 0.160E-12 -.405E-12
   0.697E-12 0.464E-11 0.288E-11   0.107E-14 0.102E-13 -.163E-13   0.211E-23 0.165E-23 0.331E-23   -.278E-13 -.172E-12 0.199E-12
 -----------------------------------------------------------------------------------------------
   0.133E-11 0.516E-11 0.133E-10   -.412E-14 0.310E-14 -.208E-14   0.341E-23 0.662E-23 0.455E-23   0.993E-14 0.204E-12 -.111E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.000000
     -0.00000      1.81751      1.81751         0.000000     -0.000000     -0.000000
      1.81751     -0.00000      1.81751        -0.000000     -0.000000      0.000000
      1.81751      1.81751     -0.00000        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.92197624 eV

  energy  without entropy=      -14.91981255  energy(sigma->0) =      -14.92089439
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.7913159E-04-0.791E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.2847342E+01 0.285E+01
 


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


    POTLOK:  cpu time      0.3320: real time      0.3320


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time      9.7298: real time      9.7337
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    74862. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7278. kBytes
   fftplans                                :       6192. kBytes
   grid                                    :       9520. kBytes
   one-center                              :         62. kBytes
   wavefun                                 :      21810. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       44.570
                            User time (sec):       43.391
                          System time (sec):        1.179
                         Elapsed time (sec):       44.715
  
                   Maximum memory used (kb):     1542652.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       392820
                          Major page faults:            0
                 Voluntary context switches:         3695
