 vasp.6.6.1 17Jul2026 (build Oct 20 2026 13:43:16) complex                      
  
 executed on             LinuxIFC date 2026.10.20  14:02:16
 running    8 mpi-ranks, on    1 nodes
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    8 groups


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


 INCAR:
   SYSTEM = fe-native
   ENCUT = 600
   PREC = Accurate
   EDIFF = 1E-10
   NELM = 250
   ALGO = Normal
   ISMEAR = 0
   SIGMA = 0.05
   IBRION = -1
   NSW = 0
   ISIF = 3
   ISYM = -1
   LREAL = .FALSE.
   LASPH = .TRUE.
   ADDGRID = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LH5 = .TRUE.
   ISTART = 0
   ICHARG = 2
   NBANDS = 24
   NCORE = 1
   KPAR = 1
   ISPIN = 2
   MAGMOM = 2*2.2
   LORBIT = 11
   AMIX = 0.2
   BMIX = 0.0001
   AMIX_MAG = 0.8
   BMIX_MAG = 0.0001
   GGA = PE

 POTCAR:    PAW_PBE Fe 06Sep2000                  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Fe 06Sep2000                  
   SHA256 =  cd5a22d9368cc8b5cc476bea79732366149640da08ac9009b0e1b7fc627eea28 Fe/POTCAR             
   COPYR  = (c) Copyright 06Sep2000 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 =Fe:  d7 s1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =   594.3153 eV,   43.6809 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Fe 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)                               
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                                          
   RCLOC  =    1.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  511.368                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.356    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.442    radius for radial grids                                                     
   RDEPT  =    1.890    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -6993.8440   2.0000                                                             
     2  0  0.50      -814.6047   2.0000                                                             
     2  1  1.50      -693.3689   6.0000                                                             
     3  0  0.50       -89.4732   2.0000                                                             
     3  1  1.50       -55.6373   6.0000                                                             
     3  2  2.50        -3.8151   7.0000                                                             
     4  0  0.50        -4.2551   1.0000                                                             
     4  1  1.50        -3.4015   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -3.8151135     23  2.300                                                                 
     2     -5.1756961     23  2.300                                                                 
     0     -4.2550963     23  2.300                                                                 
     0      7.2035603     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1     18.4316424     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 Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0017 (will be added to EATOM!!)
 
 
 POSCAR: Libxc validation fe
  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 2.45   2 2.46   2 2.46   2 2.47   2 2.49   2 2.50   2 2.50   2 2.51

   2  0.512  0.497  0.503-   1 2.45   1 2.46   1 2.46   1 2.47   1 2.49   1 2.50   1 2.50   1 2.51

 

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


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

                                     Primitive cell                                     

  volume of cell :      23.3925

  direct lattice vectors                    reciprocal lattice vectors
     2.860000000  0.000000000  0.000000000     0.349650350  0.000000000  0.000000000
     0.000000000  2.840000000  0.000000000     0.000000000  0.352112676  0.000000000
     0.000000000  0.000000000  2.880000000     0.000000000  0.000000000  0.347222222

  length of vectors
     2.860000000  2.840000000  2.880000000     0.349650350  0.352112676  0.347222222

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.512000000  0.497000000  0.503000000

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

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

 
 
 KPOINTS: Validation mesh                         

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    3    3    3

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.116550117  0.000000000  0.000000000     0.333333333  0.000000000  0.000000000
     0.000000000  0.117370892  0.000000000     0.000000000  0.333333333  0.000000000
     0.000000000  0.000000000  0.115740741     0.000000000  0.000000000  0.333333333

  Length of vectors
     0.116550117  0.117370892  0.115740741

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     27 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      1.000000
 -0.333333  0.000000  0.000000      1.000000
  0.000000  0.333333  0.000000      1.000000
  0.333333  0.333333  0.000000      1.000000
 -0.333333  0.333333  0.000000      1.000000
  0.000000 -0.333333  0.000000      1.000000
  0.333333 -0.333333  0.000000      1.000000
 -0.333333 -0.333333  0.000000      1.000000
  0.000000  0.000000  0.333333      1.000000
  0.333333  0.000000  0.333333      1.000000
 -0.333333  0.000000  0.333333      1.000000
  0.000000  0.333333  0.333333      1.000000
  0.333333  0.333333  0.333333      1.000000
 -0.333333  0.333333  0.333333      1.000000
  0.000000 -0.333333  0.333333      1.000000
  0.333333 -0.333333  0.333333      1.000000
 -0.333333 -0.333333  0.333333      1.000000
  0.000000  0.000000 -0.333333      1.000000
  0.333333  0.000000 -0.333333      1.000000
 -0.333333  0.000000 -0.333333      1.000000
  0.000000  0.333333 -0.333333      1.000000
  0.333333  0.333333 -0.333333      1.000000
 -0.333333  0.333333 -0.333333      1.000000
  0.000000 -0.333333 -0.333333      1.000000
  0.333333 -0.333333 -0.333333      1.000000
 -0.333333 -0.333333 -0.333333      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.116550  0.000000  0.000000      1.000000
 -0.116550  0.000000  0.000000      1.000000
  0.000000  0.117371  0.000000      1.000000
  0.116550  0.117371  0.000000      1.000000
 -0.116550  0.117371  0.000000      1.000000
  0.000000 -0.117371  0.000000      1.000000
  0.116550 -0.117371  0.000000      1.000000
 -0.116550 -0.117371  0.000000      1.000000
  0.000000  0.000000  0.115741      1.000000
  0.116550  0.000000  0.115741      1.000000
 -0.116550  0.000000  0.115741      1.000000
  0.000000  0.117371  0.115741      1.000000
  0.116550  0.117371  0.115741      1.000000
 -0.116550  0.117371  0.115741      1.000000
  0.000000 -0.117371  0.115741      1.000000
  0.116550 -0.117371  0.115741      1.000000
 -0.116550 -0.117371  0.115741      1.000000
  0.000000  0.000000 -0.115741      1.000000
  0.116550  0.000000 -0.115741      1.000000
 -0.116550  0.000000 -0.115741      1.000000
  0.000000  0.117371 -0.115741      1.000000
  0.116550  0.117371 -0.115741      1.000000
 -0.116550  0.117371 -0.115741      1.000000
  0.000000 -0.117371 -0.115741      1.000000
  0.116550 -0.117371 -0.115741      1.000000
 -0.116550 -0.117371 -0.115741      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     27   k-points in BZ     NKDIM =     27   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 168589
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    96 NGYF=   96 NGZF=   96
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  13.95, 14.05, 13.85 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  27.90, 28.10, 27.71 a.u.

 SYSTEM =  fe-native                               
 POSCAR =  Libxc validation fe                     

 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  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.   5.71  5.67  5.75*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  511.4 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-09   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 = 0.1E-08   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =     -1    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=  -0.187E-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 =  55.85
  Ionic Valenz
   ZVAL   =   8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      16.0000    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     =   0.20;   BMIX     =  0.00
     AMIX_MAG =   0.80;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.10E-11  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.70        78.93
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.442412  2.725763 28.307618  2.080551
  Thomas-Fermi vector in A             =   2.560935
 
 Write flags
   LH5          =      T    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       =     11    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


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


 Static calculation
 charge density and potential will be updated during run
 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 =  0.2000 and BMIX =      0.0001
 Hartree-type preconditioning will be used
 using additional bands           16
 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  :      600.00
  volume of cell :       23.39
      direct lattice vectors                 reciprocal lattice vectors
     2.860000000  0.000000000  0.000000000     0.349650350  0.000000000  0.000000000
     0.000000000  2.840000000  0.000000000     0.000000000  0.352112676  0.000000000
     0.000000000  0.000000000  2.880000000     0.000000000  0.000000000  0.347222222

  length of vectors
     2.860000000  2.840000000  2.880000000     0.349650350  0.352112676  0.347222222


 
 k-points in units of 2pi/SCALE and weight: Validation mesh                         
   0.00000000  0.00000000  0.00000000       0.037
   0.11655012  0.00000000  0.00000000       0.037
  -0.11655012  0.00000000  0.00000000       0.037
   0.00000000  0.11737089  0.00000000       0.037
   0.11655012  0.11737089  0.00000000       0.037
  -0.11655012  0.11737089  0.00000000       0.037
   0.00000000 -0.11737089  0.00000000       0.037
   0.11655012 -0.11737089  0.00000000       0.037
  -0.11655012 -0.11737089  0.00000000       0.037
   0.00000000  0.00000000  0.11574074       0.037
   0.11655012  0.00000000  0.11574074       0.037
  -0.11655012  0.00000000  0.11574074       0.037
   0.00000000  0.11737089  0.11574074       0.037
   0.11655012  0.11737089  0.11574074       0.037
  -0.11655012  0.11737089  0.11574074       0.037
   0.00000000 -0.11737089  0.11574074       0.037
   0.11655012 -0.11737089  0.11574074       0.037
  -0.11655012 -0.11737089  0.11574074       0.037
   0.00000000  0.00000000 -0.11574074       0.037
   0.11655012  0.00000000 -0.11574074       0.037
  -0.11655012  0.00000000 -0.11574074       0.037
   0.00000000  0.11737089 -0.11574074       0.037
   0.11655012  0.11737089 -0.11574074       0.037
  -0.11655012  0.11737089 -0.11574074       0.037
   0.00000000 -0.11737089 -0.11574074       0.037
   0.11655012 -0.11737089 -0.11574074       0.037
  -0.11655012 -0.11737089 -0.11574074       0.037
 
 k-points in reciprocal lattice and weights: Validation mesh                         
   0.00000000  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.037
  -0.33333333  0.00000000  0.00000000       0.037
   0.00000000  0.33333333  0.00000000       0.037
   0.33333333  0.33333333  0.00000000       0.037
  -0.33333333  0.33333333  0.00000000       0.037
   0.00000000 -0.33333333  0.00000000       0.037
   0.33333333 -0.33333333  0.00000000       0.037
  -0.33333333 -0.33333333  0.00000000       0.037
   0.00000000  0.00000000  0.33333333       0.037
   0.33333333  0.00000000  0.33333333       0.037
  -0.33333333  0.00000000  0.33333333       0.037
   0.00000000  0.33333333  0.33333333       0.037
   0.33333333  0.33333333  0.33333333       0.037
  -0.33333333  0.33333333  0.33333333       0.037
   0.00000000 -0.33333333  0.33333333       0.037
   0.33333333 -0.33333333  0.33333333       0.037
  -0.33333333 -0.33333333  0.33333333       0.037
   0.00000000  0.00000000 -0.33333333       0.037
   0.33333333  0.00000000 -0.33333333       0.037
  -0.33333333  0.00000000 -0.33333333       0.037
   0.00000000  0.33333333 -0.33333333       0.037
   0.33333333  0.33333333 -0.33333333       0.037
  -0.33333333  0.33333333 -0.33333333       0.037
   0.00000000 -0.33333333 -0.33333333       0.037
   0.33333333 -0.33333333 -0.33333333       0.037
  -0.33333333 -0.33333333 -0.33333333       0.037
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.51200000  0.49700000  0.50300000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.46432000  1.41148000  1.44864000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:     751
 k-point     2 :   0.3333 0.0000 0.0000  plane waves:     792
 k-point     3 :  -0.3333 0.0000 0.0000  plane waves:     792
 k-point     4 :   0.0000 0.3333 0.0000  plane waves:     788
 k-point     5 :   0.3333 0.3333 0.0000  plane waves:     780
 k-point     6 :  -0.3333 0.3333 0.0000  plane waves:     780
 k-point     7 :   0.0000-0.3333 0.0000  plane waves:     788
 k-point     8 :   0.3333-0.3333 0.0000  plane waves:     780
 k-point     9 :  -0.3333-0.3333 0.0000  plane waves:     780
 k-point    10 :   0.0000 0.0000 0.3333  plane waves:     788
 k-point    11 :   0.3333 0.0000 0.3333  plane waves:     781
 k-point    12 :  -0.3333 0.0000 0.3333  plane waves:     781
 k-point    13 :   0.0000 0.3333 0.3333  plane waves:     778
 k-point    14 :   0.3333 0.3333 0.3333  plane waves:     777
 k-point    15 :  -0.3333 0.3333 0.3333  plane waves:     777
 k-point    16 :   0.0000-0.3333 0.3333  plane waves:     778
 k-point    17 :   0.3333-0.3333 0.3333  plane waves:     777
 k-point    18 :  -0.3333-0.3333 0.3333  plane waves:     777
 k-point    19 :   0.0000 0.0000-0.3333  plane waves:     788
 k-point    20 :   0.3333 0.0000-0.3333  plane waves:     781
 k-point    21 :  -0.3333 0.0000-0.3333  plane waves:     781
 k-point    22 :   0.0000 0.3333-0.3333  plane waves:     778
 k-point    23 :   0.3333 0.3333-0.3333  plane waves:     777
 k-point    24 :  -0.3333 0.3333-0.3333  plane waves:     777
 k-point    25 :   0.0000-0.3333-0.3333  plane waves:     778
 k-point    26 :   0.3333-0.3333-0.3333  plane waves:     777
 k-point    27 :  -0.3333-0.3333-0.3333  plane waves:     777

 maximum and minimum number of plane-waves per node :       792      751

 maximum number of plane-waves:       792
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


 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    39586. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3104. kBytes
   fftplans                                :       2113. kBytes
   grid                                    :       2151. kBytes
   one-center                              :         62. kBytes
   wavefun                                 :       2156. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 11
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   1331 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      16.0000000 magnetization       4.4000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        20451 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.620
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0005: real time      0.0005


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




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


    POTLOK:  cpu time      0.0159: real time      0.0159
    SETDIJ:  cpu time      0.1485: real time      0.1489
     EDDAV:  cpu time      0.2077: real time      0.2078
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.3727: real time      0.3731

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.8239272E+02  (-0.7504162E+03)
 number of electron      16.0000000 magnetization       4.4000000
 augmentation part       16.0000000 magnetization       4.4000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -227.62702826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.89627850
  PAW double counting   =      1108.53108700    -1123.95715469
  entropy T*S    EENTRO =        -0.00181798
  eigenvalues    EBANDS =       182.33087120
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        82.39272457 eV

  energy without entropy =       82.39454255  energy(sigma->0) =       82.39363356


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




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


     EDDAV:  cpu time      0.2439: real time      0.2531
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2443: real time      0.2535

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.9538436E+02  (-0.8215941E+02)
 number of electron      16.0000000 magnetization       4.4000000
 augmentation part       16.0000000 magnetization       4.4000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -227.62702826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.89627850
  PAW double counting   =      1108.53108700    -1123.95715469
  entropy T*S    EENTRO =        -0.00313265
  eigenvalues    EBANDS =        86.94782906
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.99163225 eV

  energy without entropy =      -12.98849960  energy(sigma->0) =      -12.99006592


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




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


     EDDAV:  cpu time      0.2114: real time      0.2115
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2114: real time      0.2115

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.5596991E+01  (-0.5200961E+01)
 number of electron      16.0000000 magnetization       4.4000000
 augmentation part       16.0000000 magnetization       4.4000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -227.62702826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.89627850
  PAW double counting   =      1108.53108700    -1123.95715469
  entropy T*S    EENTRO =        -0.00579203
  eigenvalues    EBANDS =        81.35349773
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.58862296 eV

  energy without entropy =      -18.58283093  energy(sigma->0) =      -18.58572695


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




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


     EDDAV:  cpu time      0.2101: real time      0.2101
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2103: real time      0.2103

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.5251840E-01  (-0.5248020E-01)
 number of electron      16.0000000 magnetization       4.4000000
 augmentation part       16.0000000 magnetization       4.4000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -227.62702826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.89627850
  PAW double counting   =      1108.53108700    -1123.95715469
  entropy T*S    EENTRO =        -0.00580041
  eigenvalues    EBANDS =        81.30098770
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.64114137 eV

  energy without entropy =      -18.63534095  energy(sigma->0) =      -18.63824116


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




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


     EDDAV:  cpu time      0.2061: real time      0.2065
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0299: real time      0.0299
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.2367: real time      0.2372

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.5061378E-03  (-0.5061297E-03)
 number of electron      16.0000000 magnetization       4.0794556
 augmentation part        7.2561829 magnetization       2.9394672

 Broyden mixing:
  rms(total) = 0.15361E+01    rms(broyden)= 0.15360E+01
  rms(prec ) = 0.35101E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -227.62702826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.89627850
  PAW double counting   =      1108.53108700    -1123.95715469
  entropy T*S    EENTRO =        -0.00580039
  eigenvalues    EBANDS =        81.30048154
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.64164751 eV

  energy without entropy =      -18.63584711  energy(sigma->0) =      -18.63874731


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




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


    POTLOK:  cpu time      0.0135: real time      0.0135
    SETDIJ:  cpu time      0.1477: real time      0.1477
     EDDAV:  cpu time      0.2122: real time      0.2122
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0283: real time      0.0283
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.4028: real time      0.4028

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.1802706E+01  (-0.1393680E+00)
 number of electron      16.0000000 magnetization       4.3572763
 augmentation part        7.9501944 magnetization       3.3690302

 Broyden mixing:
  rms(total) = 0.80115E+00    rms(broyden)= 0.80113E+00
  rms(prec ) = 0.14425E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3257
  1.3257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -209.00271486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.15537392
  PAW double counting   =      1153.32763568    -1166.51055475
  entropy T*S    EENTRO =        -0.00287879
  eigenvalues    EBANDS =        62.97370894
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.83894105 eV

  energy without entropy =      -16.83606227  energy(sigma->0) =      -16.83750166


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




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


    POTLOK:  cpu time      0.0133: real time      0.0133
    SETDIJ:  cpu time      0.1478: real time      0.1479
     EDDAV:  cpu time      0.2410: real time      0.2410
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.4305: real time      0.4307

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.1369908E+00  (-0.5099181E-01)
 number of electron      16.0000000 magnetization       4.4394693
 augmentation part        8.3201411 magnetization       3.6078961

 Broyden mixing:
  rms(total) = 0.45914E+00    rms(broyden)= 0.45914E+00
  rms(prec ) = 0.48419E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5987
  1.0316  2.1658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -198.14446041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.36010174
  PAW double counting   =      1220.42259741    -1233.69331817
  entropy T*S    EENTRO =        -0.00163644
  eigenvalues    EBANDS =        52.13427677
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.70195030 eV

  energy without entropy =      -16.70031386  energy(sigma->0) =      -16.70113208


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




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


    POTLOK:  cpu time      0.0130: real time      0.0130
    SETDIJ:  cpu time      0.1477: real time      0.1481
     EDDAV:  cpu time      0.2279: real time      0.2279
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.4172: real time      0.4175

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.7693996E-02  (-0.1572514E-02)
 number of electron      16.0000000 magnetization       4.4353043
 augmentation part        8.3187243 magnetization       3.6320021

 Broyden mixing:
  rms(total) = 0.33856E+00    rms(broyden)= 0.33856E+00
  rms(prec ) = 0.35546E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5848
  2.4194  1.1675  1.1675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -197.03097908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.51362778
  PAW double counting   =      1262.92754730    -1277.34263966
  entropy T*S    EENTRO =        -0.00134723
  eigenvalues    EBANDS =        52.01904578
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.69425630 eV

  energy without entropy =      -16.69290908  energy(sigma->0) =      -16.69358269


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




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


    POTLOK:  cpu time      0.0130: real time      0.0130
    SETDIJ:  cpu time      0.1477: real time      0.1477
     EDDAV:  cpu time      0.2435: real time      0.2436
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0283: real time      0.0283
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.4334: real time      0.4334

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.1727380E-01  (-0.3685355E-03)
 number of electron      16.0000000 magnetization       4.4422671
 augmentation part        8.3053003 magnetization       3.6447712

 Broyden mixing:
  rms(total) = 0.18712E+00    rms(broyden)= 0.18712E+00
  rms(prec ) = 0.19840E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0197
  4.2805  1.4691  1.4691  0.8603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -195.69475303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.51838082
  PAW double counting   =      1326.55672124    -1342.61865888
  entropy T*S    EENTRO =        -0.00139121
  eigenvalues    EBANDS =        52.34222974
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67698251 eV

  energy without entropy =      -16.67559130  energy(sigma->0) =      -16.67628690


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




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


    POTLOK:  cpu time      0.0131: real time      0.0131
    SETDIJ:  cpu time      0.1480: real time      0.1480
     EDDAV:  cpu time      0.2224: real time      0.2228
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0273: real time      0.0273
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.4119: real time      0.4124

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.6556942E-02  (-0.5055182E-03)
 number of electron      16.0000000 magnetization       4.4427009
 augmentation part        8.2954625 magnetization       3.6464650

 Broyden mixing:
  rms(total) = 0.52428E-01    rms(broyden)= 0.52428E-01
  rms(prec ) = 0.11754E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7084
  4.3768  1.4729  1.4729  0.8252  0.3940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.29533694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.50372041
  PAW double counting   =      1393.27688225    -1410.96467426
  entropy T*S    EENTRO =        -0.00140491
  eigenvalues    EBANDS =        52.58989909
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67042557 eV

  energy without entropy =      -16.66902065  energy(sigma->0) =      -16.66972311


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




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


    POTLOK:  cpu time      0.0129: real time      0.0129
    SETDIJ:  cpu time      0.1475: real time      0.1475
     EDDAV:  cpu time      0.2381: real time      0.2381
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0282: real time      0.0282
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.4278: real time      0.4278

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.5475987E-03  (-0.2292389E-03)
 number of electron      16.0000000 magnetization       4.4436328
 augmentation part        8.2947465 magnetization       3.6464681

 Broyden mixing:
  rms(total) = 0.27208E-01    rms(broyden)= 0.27208E-01
  rms(prec ) = 0.29377E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7523
  4.8169  1.6408  1.5377  0.9982  1.2749  0.2455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.20485498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.49824027
  PAW double counting   =      1397.89382471    -1415.68516808
  entropy T*S    EENTRO =        -0.00140541
  eigenvalues    EBANDS =        52.60899672
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.66987797 eV

  energy without entropy =      -16.66847256  energy(sigma->0) =      -16.66917526


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




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


    POTLOK:  cpu time      0.0131: real time      0.0131
    SETDIJ:  cpu time      0.1481: real time      0.1482
     EDDAV:  cpu time      0.2473: real time      0.2477
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.4371: real time      0.4376

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.1283000E-03  (-0.1625064E-04)
 number of electron      16.0000000 magnetization       4.4451587
 augmentation part        8.2936592 magnetization       3.6417197

 Broyden mixing:
  rms(total) = 0.45863E-02    rms(broyden)= 0.45862E-02
  rms(prec ) = 0.55393E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7002
  4.8220  1.6821  1.6821  1.2614  1.1765  1.0328  0.2445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.02261695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46637941
  PAW double counting   =      1408.25740718    -1426.24405974
  entropy T*S    EENTRO =        -0.00140128
  eigenvalues    EBANDS =        52.65379631
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67000627 eV

  energy without entropy =      -16.66860499  energy(sigma->0) =      -16.66930563


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




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


    POTLOK:  cpu time      0.0129: real time      0.0129
    SETDIJ:  cpu time      0.1477: real time      0.1477
     EDDAV:  cpu time      0.2130: real time      0.2130
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0278: real time      0.0278
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.4023: real time      0.4023

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.2420498E-05  (-0.7247309E-06)
 number of electron      16.0000000 magnetization       4.4448753
 augmentation part        8.2939309 magnetization       3.6414590

 Broyden mixing:
  rms(total) = 0.31680E-02    rms(broyden)= 0.31680E-02
  rms(prec ) = 0.37860E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8164
  4.7820  3.1815  1.6933  1.3598  1.3598  0.9919  0.9183  0.2443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.02123072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46748444
  PAW double counting   =      1409.22934489    -1427.20923636
  entropy T*S    EENTRO =        -0.00139964
  eigenvalues    EBANDS =        52.64453990
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67000869 eV

  energy without entropy =      -16.66860905  energy(sigma->0) =      -16.66930887


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




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


    POTLOK:  cpu time      0.0129: real time      0.0129
    SETDIJ:  cpu time      0.1480: real time      0.1480
     EDDAV:  cpu time      0.2509: real time      0.2509
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.4405: real time      0.4406

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) :-0.1313639E-05  (-0.1358546E-06)
 number of electron      16.0000000 magnetization       4.4444021
 augmentation part        8.2939519 magnetization       3.6411358

 Broyden mixing:
  rms(total) = 0.54970E-03    rms(broyden)= 0.54962E-03
  rms(prec ) = 0.81316E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9692
  4.9804  4.6980  1.6323  1.6323  1.3090  1.3090  0.9951  0.9222  0.2443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03645354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46875984
  PAW double counting   =      1410.43600736    -1428.40055676
  entropy T*S    EENTRO =        -0.00139810
  eigenvalues    EBANDS =        52.64314239
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001000 eV

  energy without entropy =      -16.66861190  energy(sigma->0) =      -16.66931095


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




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


    POTLOK:  cpu time      0.0130: real time      0.0130
    SETDIJ:  cpu time      0.1473: real time      0.1476
     EDDAV:  cpu time      0.2243: real time      0.2243
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0272: real time      0.0272
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.4130: real time      0.4134

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1189994E-05  (-0.5890076E-07)
 number of electron      16.0000000 magnetization       4.4443986
 augmentation part        8.2938932 magnetization       3.6413673

 Broyden mixing:
  rms(total) = 0.20806E-03    rms(broyden)= 0.20787E-03
  rms(prec ) = 0.33848E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9150
  5.0840  4.8189  0.2443  1.6754  1.5859  1.4153  1.2587  1.0307  1.0307  1.0057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03551845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46958210
  PAW double counting   =      1410.86471900    -1428.83208845
  entropy T*S    EENTRO =        -0.00139856
  eigenvalues    EBANDS =        52.64420435
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001119 eV

  energy without entropy =      -16.66861263  energy(sigma->0) =      -16.66931191


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




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


    POTLOK:  cpu time      0.0129: real time      0.0129
    SETDIJ:  cpu time      0.1493: real time      0.1493
     EDDAV:  cpu time      0.2303: real time      0.2303
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0281: real time      0.0282
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.4216: real time      0.4216

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.1053352E-06  (-0.6491213E-08)
 number of electron      16.0000000 magnetization       4.4444502
 augmentation part        8.2939139 magnetization       3.6414240

 Broyden mixing:
  rms(total) = 0.56177E-04    rms(broyden)= 0.55543E-04
  rms(prec ) = 0.10546E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9669
  5.1564  4.8532  2.6324  0.2443  1.6675  1.5364  1.3379  1.2742  0.9747  0.9747
  0.9843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03624541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46961613
  PAW double counting   =      1410.91881954    -1428.88482395
  entropy T*S    EENTRO =        -0.00139886
  eigenvalues    EBANDS =        52.64353265
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001109 eV

  energy without entropy =      -16.66861222  energy(sigma->0) =      -16.66931165


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




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


    POTLOK:  cpu time      0.0131: real time      0.0131
    SETDIJ:  cpu time      0.1475: real time      0.1475
     EDDAV:  cpu time      0.2386: real time      0.2390
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0274: real time      0.0274
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.4279: real time      0.4283

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.4251365E-07  (-0.1265997E-08)
 number of electron      16.0000000 magnetization       4.4444444
 augmentation part        8.2939156 magnetization       3.6414068

 Broyden mixing:
  rms(total) = 0.21237E-04    rms(broyden)= 0.19525E-04
  rms(prec ) = 0.21780E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9585
  5.1790  4.7906  3.0580  0.2443  1.7351  1.5220  1.5220  1.2581  1.2581  0.9859
  0.9859  0.9628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03652729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46961351
  PAW double counting   =      1410.91033626    -1428.87602818
  entropy T*S    EENTRO =        -0.00139900
  eigenvalues    EBANDS =        52.64350485
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001104 eV

  energy without entropy =      -16.66861205  energy(sigma->0) =      -16.66931155


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




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


    POTLOK:  cpu time      0.0129: real time      0.0129
    SETDIJ:  cpu time      0.1482: real time      0.1482
     EDDAV:  cpu time      0.2023: real time      0.2023
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.3921: real time      0.3921

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.4591357E-08  (-0.9205920E-10)
 number of electron      16.0000000 magnetization       4.4444426
 augmentation part        8.2939133 magnetization       3.6414010

 Broyden mixing:
  rms(total) = 0.14506E-04    rms(broyden)= 0.11864E-04
  rms(prec ) = 0.13403E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9432
  5.1782  4.8056  3.1561  0.2443  1.8913  1.6173  1.6173  1.3189  1.3189  0.9728
  0.9728  1.0377  1.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03649173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46959492
  PAW double counting   =      1410.90641780    -1428.87220924
  entropy T*S    EENTRO =        -0.00139900
  eigenvalues    EBANDS =        52.64358740
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001105 eV

  energy without entropy =      -16.66861204  energy(sigma->0) =      -16.66931155


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




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


    POTLOK:  cpu time      0.0129: real time      0.0129
    SETDIJ:  cpu time      0.1490: real time      0.1490
     EDDAV:  cpu time      0.1744: real time      0.1745
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0279: real time      0.0279
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.3652: real time      0.3653

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.2309025E-07  (-0.8912622E-11)
 number of electron      16.0000000 magnetization       4.4444442
 augmentation part        8.2939149 magnetization       3.6414030

 Broyden mixing:
  rms(total) = 0.95776E-05    rms(broyden)= 0.46964E-05
  rms(prec ) = 0.55177E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0642
  5.1858  4.7812  4.5105  3.0217  0.2443  1.6872  1.5217  1.4536  1.2756  1.2148
  0.9752  0.9752  1.0401  1.0119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03657859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46959763
  PAW double counting   =      1410.89660833    -1428.86226821
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64354002
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001103 eV

  energy without entropy =      -16.66861202  energy(sigma->0) =      -16.66931152


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




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


    POTLOK:  cpu time      0.0131: real time      0.0131
    SETDIJ:  cpu time      0.1478: real time      0.1482
     EDDAV:  cpu time      0.1280: real time      0.1280
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0284: real time      0.0284
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.3184: real time      0.3187

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1173044E-07  (-0.1257487E-11)
 number of electron      16.0000000 magnetization       4.4444444
 augmentation part        8.2939148 magnetization       3.6414040

 Broyden mixing:
  rms(total) = 0.84203E-05    rms(broyden)= 0.11079E-05
  rms(prec ) = 0.14169E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0405
  5.2189  4.8374  4.8374  3.0090  0.2443  1.7047  1.5191  1.5191  1.3547  1.2508
  0.9825  0.9825  0.9805  1.0835  1.0835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03663208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46960331
  PAW double counting   =      1410.89013143    -1428.85573910
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353563
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001101 eV

  energy without entropy =      -16.66861200  energy(sigma->0) =      -16.66931151


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




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


    POTLOK:  cpu time      0.0131: real time      0.0131
    SETDIJ:  cpu time      0.1484: real time      0.1484
     EDDAV:  cpu time      0.1277: real time      0.1277
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.3179: real time      0.3179

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.1667331E-08  (-0.4474155E-12)
 number of electron      16.0000000 magnetization       4.4444442
 augmentation part        8.2939149 magnetization       3.6414040

 Broyden mixing:
  rms(total) = 0.83687E-05    rms(broyden)= 0.60146E-06
  rms(prec ) = 0.72315E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0318
  4.8345  5.2467  5.1131  3.0088  0.2443  1.7719  1.6938  1.5325  1.3547  1.3127
  1.2212  1.2212  1.0120  1.0120  0.9649  0.9649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03663530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46960493
  PAW double counting   =      1410.88953502    -1428.85513831
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353285
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001101 eV

  energy without entropy =      -16.66861200  energy(sigma->0) =      -16.66931151


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




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


    POTLOK:  cpu time      0.0130: real time      0.0130
    SETDIJ:  cpu time      0.1483: real time      0.1484
     EDDAV:  cpu time      0.1282: real time      0.1282
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0277: real time      0.0278
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.3183: real time      0.3184

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.1173021E-08  (-0.7696641E-13)
 number of electron      16.0000000 magnetization       4.4444441
 augmentation part        8.2939149 magnetization       3.6414039

 Broyden mixing:
  rms(total) = 0.83496E-05    rms(broyden)= 0.20494E-06
  rms(prec ) = 0.26778E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0079
  5.2822  5.0660  4.8606  3.0353  2.3013  0.2443  1.6951  1.5194  1.4490  1.3401
  1.2143  1.2143  0.9559  0.9559  1.0057  0.9970  0.9970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03664167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46960464
  PAW double counting   =      1410.88886125    -1428.85445738
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353235
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001101 eV

  energy without entropy =      -16.66861200  energy(sigma->0) =      -16.66931151


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0130: real time      0.0130
    SETDIJ:  cpu time      0.1475: real time      0.1479
     EDDAV:  cpu time      0.1276: real time      0.1276
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.3168: real time      0.3172

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.1714398E-09  (-0.6528095E-14)
 number of electron      16.0000000 magnetization       4.4444441
 augmentation part        8.2939149 magnetization       3.6414040

 Broyden mixing:
  rms(total) = 0.83480E-05    rms(broyden)= 0.12239E-06
  rms(prec ) = 0.14235E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9821
  5.2721  5.0099  4.8902  3.0424  2.5306  0.2443  1.6970  1.5244  1.5244  1.2637
  1.2637  1.2647  1.2647  1.0294  1.0294  0.9502  0.9502  0.9268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03664057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46960473
  PAW double counting   =      1410.88889168    -1428.85448882
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353217
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001101 eV

  energy without entropy =      -16.66861200  energy(sigma->0) =      -16.66931151


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0130: real time      0.0130
    SETDIJ:  cpu time      0.1478: real time      0.1478
     EDDAV:  cpu time      0.1278: real time      0.1278
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.3174: real time      0.3174

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.5929905E-09  ( 0.4410224E-14)
 number of electron      16.0000000 magnetization       4.4444442
 augmentation part        8.2939149 magnetization       3.6414040

 Broyden mixing:
  rms(total) = 0.83473E-05    rms(broyden)= 0.63797E-07
  rms(prec ) = 0.86075E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9891
  5.2956  5.0970  4.8419  3.2927  2.9783  0.2443  1.6718  1.6718  1.5101  1.5101
  1.2589  1.2589  1.1511  1.1511  1.0143  1.0143  0.9441  0.9434  0.9434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03664048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46960474
  PAW double counting   =      1410.88888738    -1428.85448461
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353216
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001101 eV

  energy without entropy =      -16.66861200  energy(sigma->0) =      -16.66931151


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0130: real time      0.0130
    SETDIJ:  cpu time      0.1488: real time      0.1488
     EDDAV:  cpu time      0.1276: real time      0.1276
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0278: real time      0.0278
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.3183: real time      0.3184

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.9013092E-09  ( 0.1756030E-14)
 number of electron      16.0000000 magnetization       4.4444442
 augmentation part        8.2939149 magnetization       3.6414040

 Broyden mixing:
  rms(total) = 0.83471E-05    rms(broyden)= 0.23559E-07
  rms(prec ) = 0.43338E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0086
  5.2981  5.0989  4.8433  3.6281  3.0185  2.2412  0.2443  1.7077  1.5499  1.5499
  1.4113  1.3386  1.1903  1.1903  1.0547  0.9883  0.9818  0.9818  0.9269  0.9269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03664088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46960474
  PAW double counting   =      1410.88885129    -1428.85444796
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353201
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001101 eV

  energy without entropy =      -16.66861200  energy(sigma->0) =      -16.66931151


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0130: real time      0.0130
    SETDIJ:  cpu time      0.1477: real time      0.1481
     EDDAV:  cpu time      0.1278: real time      0.1278
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2888: real time      0.2893

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.5138645E-10  ( 0.9691306E-14)
 number of electron      16.0000000 magnetization       4.4444442
 augmentation part        8.2939149 magnetization       3.6414040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03664053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46960474
  PAW double counting   =      1410.88885728    -1428.85445442
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353214
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001101 eV

  energy without entropy =      -16.66861200  energy(sigma->0) =      -16.66931151


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -43.6488       2 -43.6488
 
 
 
 E-fermi :   5.5643     XC(G=0): -12.9579     alpha+bet :-13.2525

 val. band max:        5.5562300978   @ k =   0.0000   0.0000   0.0000
 cond. band min:       5.7270811276   @ k =   0.0000  -0.3333   0.0000
 fundamental gap:      0.1708510298
 Fermi energy:         5.5642621284

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.7397      1.00000
      2       0.7856      1.00000
      3       0.8151      1.00000
      4       3.2027      1.00000
      5       3.2399      1.00000
      6       3.2850      1.00000
      7       4.3361      1.00000
      8       4.3916      1.00000
      9       5.5387      0.76493
     10       5.5511      0.64521
     11       5.5562      0.58986
     12      14.9907      0.00000
     13      15.2647      0.00000
     14      15.5258      0.00000
     15      20.7088      0.00000
     16      20.9619      0.00000
     17      25.6187      0.00000
     18      30.1149      0.00000
     19      30.2688      0.00000
     20      30.4301      0.00000
     21      35.0466      0.00000
     22      35.2317      0.00000
     23      37.0473      0.00000
     24      37.2969      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.6862      1.00000
      2       1.4033      1.00000
      3       1.6672      1.00000
      4       3.2976      1.00000
      5       3.3745      1.00000
      6       3.4727      1.00000
      7       3.7932      1.00000
      8       4.3057      1.00000
      9       4.3506      1.00000
     10       4.7385      1.00000
     11       4.9641      1.00000
     12       8.2964      0.00000
     13      18.5670      0.00000
     14      19.0584      0.00000
     15      21.5793      0.00000
     16      23.6033      0.00000
     17      24.7471      0.00000
     18      25.8191      0.00000
     19      26.3114      0.00000
     20      27.8530      0.00000
     21      33.6931      0.00000
     22      35.6143      0.00000
     23      35.8324      0.00000
     24      38.0251      0.00000

 k-point     3 :      -0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.6862      1.00000
      2       1.4033      1.00000
      3       1.6672      1.00000
      4       3.2976      1.00000
      5       3.3745      1.00000
      6       3.4727      1.00000
      7       3.7932      1.00000
      8       4.3057      1.00000
      9       4.3506      1.00000
     10       4.7385      1.00000
     11       4.9641      1.00000
     12       8.2964      0.00000
     13      18.5670      0.00000
     14      19.0584      0.00000
     15      21.5793      0.00000
     16      23.6033      0.00000
     17      24.7471      0.00000
     18      25.8191      0.00000
     19      26.3114      0.00000
     20      27.8530      0.00000
     21      33.6931      0.00000
     22      35.6143      0.00000
     23      35.8324      0.00000
     24      38.0251      0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6590      1.00000
      2       1.4335      1.00000
      3       1.6710      1.00000
      4       3.3052      1.00000
      5       3.3544      1.00000
      6       3.4751      1.00000
      7       3.7602      1.00000
      8       4.3072      1.00000
      9       4.3281      1.00000
     10       4.7672      1.00000
     11       4.9560      1.00000
     12       8.4316      0.00000
     13      18.6110      0.00000
     14      18.8524      0.00000
     15      21.4991      0.00000
     16      23.4993      0.00000
     17      24.7338      0.00000
     18      25.9367      0.00000
     19      26.1935      0.00000
     20      27.8220      0.00000
     21      34.0565      0.00000
     22      35.5000      0.00000
     23      35.6237      0.00000
     24      37.7963      0.00000

 k-point     5 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1       0.4386      1.00000
      2       1.2305      1.00000
      3       2.4133      1.00000
      4       2.7631      1.00000
      5       2.8290      1.00000
      6       3.5984      1.00000
      7       4.1250      1.00000
      8       4.4107      1.00000
      9       4.4966      1.00000
     10       5.0700      1.00000
     11       5.7494      0.00000
     12       8.7460      0.00000
     13      12.8673      0.00000
     14      17.3674      0.00000
     15      21.0581      0.00000
     16      22.7005      0.00000
     17      24.8272      0.00000
     18      26.9088      0.00000
     19      28.6653      0.00000
     20      32.0809      0.00000
     21      32.1173      0.00000
     22      33.4180      0.00000
     23      34.3767      0.00000
     24      38.4430      0.00000

 k-point     6 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1       0.4380      1.00000
      2       1.2327      1.00000
      3       2.4141      1.00000
      4       2.7650      1.00000
      5       2.8279      1.00000
      6       3.5901      1.00000
      7       4.1312      1.00000
      8       4.4115      1.00000
      9       4.4935      1.00000
     10       5.0734      1.00000
     11       5.7458      0.00000
     12       8.7455      0.00000
     13      12.8705      0.00000
     14      17.3654      0.00000
     15      21.0581      0.00000
     16      22.7034      0.00000
     17      24.8230      0.00000
     18      26.9093      0.00000
     19      28.6662      0.00000
     20      32.0822      0.00000
     21      32.1152      0.00000
     22      33.4175      0.00000
     23      34.3792      0.00000
     24      38.4448      0.00000

 k-point     7 :       0.0000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6590      1.00000
      2       1.4335      1.00000
      3       1.6710      1.00000
      4       3.3052      1.00000
      5       3.3544      1.00000
      6       3.4751      1.00000
      7       3.7602      1.00000
      8       4.3072      1.00000
      9       4.3281      1.00000
     10       4.7672      1.00000
     11       4.9560      1.00000
     12       8.4316      0.00000
     13      18.6110      0.00000
     14      18.8524      0.00000
     15      21.4991      0.00000
     16      23.4993      0.00000
     17      24.7338      0.00000
     18      25.9367      0.00000
     19      26.1935      0.00000
     20      27.8220      0.00000
     21      34.0565      0.00000
     22      35.5000      0.00000
     23      35.6237      0.00000
     24      37.7963      0.00000

 k-point     8 :       0.3333   -0.3333    0.0000
  band No.  band energies     occupation 
      1       0.4380      1.00000
      2       1.2327      1.00000
      3       2.4141      1.00000
      4       2.7650      1.00000
      5       2.8279      1.00000
      6       3.5901      1.00000
      7       4.1312      1.00000
      8       4.4115      1.00000
      9       4.4935      1.00000
     10       5.0734      1.00000
     11       5.7458      0.00000
     12       8.7455      0.00000
     13      12.8705      0.00000
     14      17.3654      0.00000
     15      21.0581      0.00000
     16      22.7034      0.00000
     17      24.8230      0.00000
     18      26.9093      0.00000
     19      28.6662      0.00000
     20      32.0822      0.00000
     21      32.1152      0.00000
     22      33.4175      0.00000
     23      34.3792      0.00000
     24      38.4448      0.00000

 k-point     9 :      -0.3333   -0.3333    0.0000
  band No.  band energies     occupation 
      1       0.4386      1.00000
      2       1.2305      1.00000
      3       2.4133      1.00000
      4       2.7631      1.00000
      5       2.8290      1.00000
      6       3.5984      1.00000
      7       4.1250      1.00000
      8       4.4107      1.00000
      9       4.4966      1.00000
     10       5.0700      1.00000
     11       5.7494      0.00000
     12       8.7460      0.00000
     13      12.8673      0.00000
     14      17.3674      0.00000
     15      21.0581      0.00000
     16      22.7005      0.00000
     17      24.8272      0.00000
     18      26.9088      0.00000
     19      28.6653      0.00000
     20      32.0809      0.00000
     21      32.1173      0.00000
     22      33.4180      0.00000
     23      34.3767      0.00000
     24      38.4430      0.00000

 k-point    10 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -0.7117      1.00000
      2       1.3704      1.00000
      3       1.6694      1.00000
      4       3.3265      1.00000
      5       3.3550      1.00000
      6       3.4355      1.00000
      7       3.8178      1.00000
      8       4.3523      1.00000
      9       4.3772      1.00000
     10       4.7186      1.00000
     11       4.9635      1.00000
     12       8.1543      0.00000
     13      18.7681      0.00000
     14      19.0181      0.00000
     15      21.6881      0.00000
     16      23.6543      0.00000
     17      24.7783      0.00000
     18      25.9585      0.00000
     19      26.1933      0.00000
     20      27.8547      0.00000
     21      33.3373      0.00000
     22      35.8410      0.00000
     23      35.9402      0.00000
     24      38.2431      0.00000

 k-point    11 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1       0.4137      1.00000
      2       1.2310      1.00000
      3       2.4986      1.00000
      4       2.7231      1.00000
      5       2.9133      1.00000
      6       3.5382      1.00000
      7       4.0830      1.00000
      8       4.3393      1.00000
      9       4.4707      1.00000
     10       5.0817      1.00000
     11       5.7365      0.00000
     12       8.6058      0.00000
     13      12.7121      0.00000
     14      17.1467      0.00000
     15      21.4901      0.00000
     16      23.0707      0.00000
     17      25.0862      0.00000
     18      27.3268      0.00000
     19      28.9783      0.00000
     20      31.6987      0.00000
     21      32.2952      0.00000
     22      33.7199      0.00000
     23      34.3538      0.00000
     24      37.9975      0.00000

 k-point    12 :      -0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1       0.4142      1.00000
      2       1.2289      1.00000
      3       2.4978      1.00000
      4       2.7212      1.00000
      5       2.9144      1.00000
      6       3.5462      1.00000
      7       4.0771      1.00000
      8       4.3384      1.00000
      9       4.4740      1.00000
     10       5.0779      1.00000
     11       5.7402      0.00000
     12       8.6063      0.00000
     13      12.7089      0.00000
     14      17.1487      0.00000
     15      21.4902      0.00000
     16      23.0676      0.00000
     17      25.0904      0.00000
     18      27.3261      0.00000
     19      28.9776      0.00000
     20      31.6995      0.00000
     21      32.2958      0.00000
     22      33.7203      0.00000
     23      34.3506      0.00000
     24      37.9961      0.00000

 k-point    13 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1       0.4273      1.00000
      2       1.2344      1.00000
      3       2.4557      1.00000
      4       2.7467      1.00000
      5       2.8677      1.00000
      6       3.5851      1.00000
      7       4.0879      1.00000
      8       4.3639      1.00000
      9       4.4874      1.00000
     10       5.0794      1.00000
     11       5.7382      0.00000
     12       8.6746      0.00000
     13      12.7945      0.00000
     14      17.2601      0.00000
     15      21.2738      0.00000
     16      22.8783      0.00000
     17      24.9574      0.00000
     18      27.1248      0.00000
     19      28.8187      0.00000
     20      31.8793      0.00000
     21      32.1926      0.00000
     22      33.5664      0.00000
     23      34.3819      0.00000
     24      38.1925      0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1       1.9016      1.00000
      2       1.9525      1.00000
      3       2.2401      1.00000
      4       2.2650      1.00000
      5       2.4515      1.00000
      6       2.4946      1.00000
      7       4.4773      1.00000
      8       4.5013      1.00000
      9       4.6476      1.00000
     10       4.6935      1.00000
     11       7.4572      0.00000
     12      12.0962      0.00000
     13      12.1490      0.00000
     14      14.6744      0.00000
     15      18.3088      0.00000
     16      18.4057      0.00000
     17      19.7411      0.00000
     18      24.2171      0.00000
     19      33.3226      0.00000
     20      33.7403      0.00000
     21      36.3550      0.00000
     22      39.4582      0.00000
     23      39.7252      0.00000
     24      40.9591      0.00000

 k-point    15 :      -0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1       1.9018      1.00000
      2       1.9520      1.00000
      3       2.2386      1.00000
      4       2.2665      1.00000
      5       2.4554      1.00000
      6       2.4910      1.00000
      7       4.4762      1.00000
      8       4.5024      1.00000
      9       4.6463      1.00000
     10       4.6947      1.00000
     11       7.4570      0.00000
     12      12.0976      0.00000
     13      12.1476      0.00000
     14      14.6748      0.00000
     15      18.3052      0.00000
     16      18.4091      0.00000
     17      19.7412      0.00000
     18      24.2171      0.00000
     19      33.3257      0.00000
     20      33.7369      0.00000
     21      36.3554      0.00000
     22      39.4546      0.00000
     23      39.7284      0.00000
     24      40.9587      0.00000

 k-point    16 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1       0.4271      1.00000
      2       1.2349      1.00000
      3       2.4559      1.00000
      4       2.7472      1.00000
      5       2.8674      1.00000
      6       3.5830      1.00000
      7       4.0895      1.00000
      8       4.3640      1.00000
      9       4.4867      1.00000
     10       5.0803      1.00000
     11       5.7373      0.00000
     12       8.6745      0.00000
     13      12.7953      0.00000
     14      17.2596      0.00000
     15      21.2738      0.00000
     16      22.8790      0.00000
     17      24.9564      0.00000
     18      27.1250      0.00000
     19      28.8189      0.00000
     20      31.8790      0.00000
     21      32.1926      0.00000
     22      33.5663      0.00000
     23      34.3826      0.00000
     24      38.1928      0.00000

 k-point    17 :       0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1       1.8902      1.00000
      2       1.9659      1.00000
      3       2.2376      1.00000
      4       2.2640      1.00000
      5       2.4541      1.00000
      6       2.4935      1.00000
      7       4.4738      1.00000
      8       4.4993      1.00000
      9       4.6496      1.00000
     10       4.6966      1.00000
     11       7.4577      0.00000
     12      12.0968      0.00000
     13      12.1483      0.00000
     14      14.6766      0.00000
     15      18.3057      0.00000
     16      18.4060      0.00000
     17      19.7402      0.00000
     18      24.2193      0.00000
     19      33.3238      0.00000
     20      33.7384      0.00000
     21      36.3530      0.00000
     22      39.4558      0.00000
     23      39.7261      0.00000
     24      40.9586      0.00000

 k-point    18 :      -0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1       1.9133      1.00000
      2       1.9393      1.00000
      3       2.2404      1.00000
      4       2.2668      1.00000
      5       2.4529      1.00000
      6       2.4925      1.00000
      7       4.4786      1.00000
      8       4.5034      1.00000
      9       4.6453      1.00000
     10       4.6926      1.00000
     11       7.4567      0.00000
     12      12.0969      0.00000
     13      12.1483      0.00000
     14      14.6734      0.00000
     15      18.3077      0.00000
     16      18.4084      0.00000
     17      19.7418      0.00000
     18      24.2158      0.00000
     19      33.3243      0.00000
     20      33.7388      0.00000
     21      36.3565      0.00000
     22      39.4566      0.00000
     23      39.7275      0.00000
     24      40.9591      0.00000

 k-point    19 :       0.0000    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -0.7117      1.00000
      2       1.3704      1.00000
      3       1.6694      1.00000
      4       3.3265      1.00000
      5       3.3550      1.00000
      6       3.4355      1.00000
      7       3.8178      1.00000
      8       4.3523      1.00000
      9       4.3772      1.00000
     10       4.7186      1.00000
     11       4.9635      1.00000
     12       8.1543      0.00000
     13      18.7681      0.00000
     14      19.0181      0.00000
     15      21.6881      0.00000
     16      23.6543      0.00000
     17      24.7783      0.00000
     18      25.9585      0.00000
     19      26.1933      0.00000
     20      27.8547      0.00000
     21      33.3373      0.00000
     22      35.8410      0.00000
     23      35.9402      0.00000
     24      38.2431      0.00000

 k-point    20 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1       0.4142      1.00000
      2       1.2289      1.00000
      3       2.4978      1.00000
      4       2.7212      1.00000
      5       2.9144      1.00000
      6       3.5462      1.00000
      7       4.0771      1.00000
      8       4.3384      1.00000
      9       4.4740      1.00000
     10       5.0779      1.00000
     11       5.7402      0.00000
     12       8.6063      0.00000
     13      12.7089      0.00000
     14      17.1487      0.00000
     15      21.4902      0.00000
     16      23.0676      0.00000
     17      25.0904      0.00000
     18      27.3261      0.00000
     19      28.9776      0.00000
     20      31.6995      0.00000
     21      32.2958      0.00000
     22      33.7203      0.00000
     23      34.3506      0.00000
     24      37.9961      0.00000

 k-point    21 :      -0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1       0.4137      1.00000
      2       1.2310      1.00000
      3       2.4986      1.00000
      4       2.7231      1.00000
      5       2.9133      1.00000
      6       3.5382      1.00000
      7       4.0830      1.00000
      8       4.3393      1.00000
      9       4.4707      1.00000
     10       5.0817      1.00000
     11       5.7365      0.00000
     12       8.6058      0.00000
     13      12.7121      0.00000
     14      17.1467      0.00000
     15      21.4901      0.00000
     16      23.0707      0.00000
     17      25.0862      0.00000
     18      27.3268      0.00000
     19      28.9783      0.00000
     20      31.6987      0.00000
     21      32.2952      0.00000
     22      33.7199      0.00000
     23      34.3538      0.00000
     24      37.9975      0.00000

 k-point    22 :       0.0000    0.3333   -0.3333
  band No.  band energies     occupation 
      1       0.4271      1.00000
      2       1.2349      1.00000
      3       2.4559      1.00000
      4       2.7472      1.00000
      5       2.8674      1.00000
      6       3.5830      1.00000
      7       4.0895      1.00000
      8       4.3640      1.00000
      9       4.4867      1.00000
     10       5.0803      1.00000
     11       5.7373      0.00000
     12       8.6745      0.00000
     13      12.7953      0.00000
     14      17.2596      0.00000
     15      21.2738      0.00000
     16      22.8790      0.00000
     17      24.9564      0.00000
     18      27.1250      0.00000
     19      28.8189      0.00000
     20      31.8790      0.00000
     21      32.1926      0.00000
     22      33.5663      0.00000
     23      34.3826      0.00000
     24      38.1928      0.00000

 k-point    23 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1       1.9133      1.00000
      2       1.9393      1.00000
      3       2.2404      1.00000
      4       2.2668      1.00000
      5       2.4529      1.00000
      6       2.4925      1.00000
      7       4.4786      1.00000
      8       4.5034      1.00000
      9       4.6453      1.00000
     10       4.6926      1.00000
     11       7.4567      0.00000
     12      12.0969      0.00000
     13      12.1483      0.00000
     14      14.6734      0.00000
     15      18.3077      0.00000
     16      18.4084      0.00000
     17      19.7418      0.00000
     18      24.2158      0.00000
     19      33.3243      0.00000
     20      33.7388      0.00000
     21      36.3565      0.00000
     22      39.4566      0.00000
     23      39.7275      0.00000
     24      40.9591      0.00000

 k-point    24 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1       1.8902      1.00000
      2       1.9659      1.00000
      3       2.2376      1.00000
      4       2.2640      1.00000
      5       2.4541      1.00000
      6       2.4935      1.00000
      7       4.4738      1.00000
      8       4.4993      1.00000
      9       4.6496      1.00000
     10       4.6966      1.00000
     11       7.4577      0.00000
     12      12.0968      0.00000
     13      12.1483      0.00000
     14      14.6766      0.00000
     15      18.3057      0.00000
     16      18.4060      0.00000
     17      19.7402      0.00000
     18      24.2193      0.00000
     19      33.3238      0.00000
     20      33.7384      0.00000
     21      36.3530      0.00000
     22      39.4558      0.00000
     23      39.7261      0.00000
     24      40.9586      0.00000

 k-point    25 :       0.0000   -0.3333   -0.3333
  band No.  band energies     occupation 
      1       0.4273      1.00000
      2       1.2344      1.00000
      3       2.4557      1.00000
      4       2.7467      1.00000
      5       2.8677      1.00000
      6       3.5851      1.00000
      7       4.0879      1.00000
      8       4.3639      1.00000
      9       4.4874      1.00000
     10       5.0794      1.00000
     11       5.7382      0.00000
     12       8.6746      0.00000
     13      12.7945      0.00000
     14      17.2601      0.00000
     15      21.2738      0.00000
     16      22.8783      0.00000
     17      24.9574      0.00000
     18      27.1248      0.00000
     19      28.8187      0.00000
     20      31.8793      0.00000
     21      32.1926      0.00000
     22      33.5664      0.00000
     23      34.3819      0.00000
     24      38.1925      0.00000

 k-point    26 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1       1.9018      1.00000
      2       1.9520      1.00000
      3       2.2386      1.00000
      4       2.2665      1.00000
      5       2.4554      1.00000
      6       2.4910      1.00000
      7       4.4762      1.00000
      8       4.5024      1.00000
      9       4.6463      1.00000
     10       4.6947      1.00000
     11       7.4570      0.00000
     12      12.0976      0.00000
     13      12.1476      0.00000
     14      14.6748      0.00000
     15      18.3052      0.00000
     16      18.4091      0.00000
     17      19.7412      0.00000
     18      24.2171      0.00000
     19      33.3257      0.00000
     20      33.7369      0.00000
     21      36.3554      0.00000
     22      39.4546      0.00000
     23      39.7284      0.00000
     24      40.9587      0.00000

 k-point    27 :      -0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1       1.9016      1.00000
      2       1.9525      1.00000
      3       2.2401      1.00000
      4       2.2650      1.00000
      5       2.4515      1.00000
      6       2.4946      1.00000
      7       4.4773      1.00000
      8       4.5013      1.00000
      9       4.6476      1.00000
     10       4.6935      1.00000
     11       7.4572      0.00000
     12      12.0962      0.00000
     13      12.1490      0.00000
     14      14.6744      0.00000
     15      18.3088      0.00000
     16      18.4057      0.00000
     17      19.7411      0.00000
     18      24.2171      0.00000
     19      33.3226      0.00000
     20      33.7403      0.00000
     21      36.3550      0.00000
     22      39.4582      0.00000
     23      39.7252      0.00000
     24      40.9591      0.00000
 Fermi energy:         5.5642621284

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5669      1.00000
      2       2.6627      1.00000
      3       2.7004      1.00000
      4       5.1116      1.00000
      5       5.1547      1.00000
      6       5.2117      1.00000
      7       7.1330      0.00000
      8       7.2122      0.00000
      9       7.7305      0.00000
     10       7.7383      0.00000
     11       7.7397      0.00000
     12      15.2563      0.00000
     13      15.5334      0.00000
     14      15.7919      0.00000
     15      21.7733      0.00000
     16      22.0235      0.00000
     17      26.7496      0.00000
     18      29.8587      0.00000
     19      30.0142      0.00000
     20      30.1751      0.00000
     21      35.2930      0.00000
     22      35.4289      0.00000
     23      37.6855      0.00000
     24      37.9283      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.4578      1.00000
      2       2.8391      1.00000
      3       3.7341      1.00000
      4       5.1510      1.00000
      5       5.2476      1.00000
      6       5.7681      0.00000
      7       6.0017      0.00000
      8       6.2149      0.00000
      9       6.2816      0.00000
     10       7.0755      0.00000
     11       7.5573      0.00000
     12       9.6884      0.00000
     13      19.1272      0.00000
     14      19.6032      0.00000
     15      22.4340      0.00000
     16      24.2385      0.00000
     17      25.0694      0.00000
     18      26.3462      0.00000
     19      26.8247      0.00000
     20      28.3020      0.00000
     21      34.4843      0.00000
     22      35.9249      0.00000
     23      36.1627      0.00000
     24      38.5820      0.00000

 k-point     3 :      -0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.4578      1.00000
      2       2.8391      1.00000
      3       3.7341      1.00000
      4       5.1510      1.00000
      5       5.2476      1.00000
      6       5.7681      0.00000
      7       6.0017      0.00000
      8       6.2149      0.00000
      9       6.2816      0.00000
     10       7.0755      0.00000
     11       7.5573      0.00000
     12       9.6884      0.00000
     13      19.1272      0.00000
     14      19.6032      0.00000
     15      22.4340      0.00000
     16      24.2385      0.00000
     17      25.0694      0.00000
     18      26.3462      0.00000
     19      26.8247      0.00000
     20      28.3020      0.00000
     21      34.4843      0.00000
     22      35.9249      0.00000
     23      36.1627      0.00000
     24      38.5820      0.00000

 k-point     4 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.4294      1.00000
      2       2.8801      1.00000
      3       3.7375      1.00000
      4       5.1598      1.00000
      5       5.2245      1.00000
      6       5.7271      0.00000
      7       5.9680      0.00000
      8       6.2162      0.00000
      9       6.2967      0.00000
     10       7.0657      0.00000
     11       7.5849      0.00000
     12       9.8140      0.00000
     13      19.1735      0.00000
     14      19.4069      0.00000
     15      22.3532      0.00000
     16      24.1504      0.00000
     17      25.0466      0.00000
     18      26.4629      0.00000
     19      26.7142      0.00000
     20      28.2832      0.00000
     21      34.8257      0.00000
     22      35.8269      0.00000
     23      35.9668      0.00000
     24      38.3544      0.00000

 k-point     5 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.0616      1.00000
      2       2.7359      1.00000
      3       4.1655      1.00000
      4       4.4800      1.00000
      5       4.5951      1.00000
      6       4.9250      1.00000
      7       6.4161      0.00000
      8       6.9564      0.00000
      9       7.1834      0.00000
     10       7.3362      0.00000
     11       7.9562      0.00000
     12       9.9379      0.00000
     13      14.1119      0.00000
     14      18.2256      0.00000
     15      21.6200      0.00000
     16      23.1589      0.00000
     17      24.9490      0.00000
     18      27.5825      0.00000
     19      29.0446      0.00000
     20      32.3124      0.00000
     21      32.7203      0.00000
     22      33.8719      0.00000
     23      35.0343      0.00000
     24      38.6943      0.00000

 k-point     6 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.0616      1.00000
      2       2.7367      1.00000
      3       4.1703      1.00000
      4       4.4819      1.00000
      5       4.5902      1.00000
      6       4.9223      1.00000
      7       6.4167      0.00000
      8       6.9568      0.00000
      9       7.1824      0.00000
     10       7.3330      0.00000
     11       7.9571      0.00000
     12       9.9390      0.00000
     13      14.1143      0.00000
     14      18.2240      0.00000
     15      21.6200      0.00000
     16      23.1627      0.00000
     17      24.9438      0.00000
     18      27.5812      0.00000
     19      29.0477      0.00000
     20      32.3123      0.00000
     21      32.7211      0.00000
     22      33.8708      0.00000
     23      35.0358      0.00000
     24      38.6941      0.00000

 k-point     7 :       0.0000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.4294      1.00000
      2       2.8801      1.00000
      3       3.7375      1.00000
      4       5.1598      1.00000
      5       5.2245      1.00000
      6       5.7271      0.00000
      7       5.9680      0.00000
      8       6.2162      0.00000
      9       6.2967      0.00000
     10       7.0657      0.00000
     11       7.5849      0.00000
     12       9.8140      0.00000
     13      19.1735      0.00000
     14      19.4069      0.00000
     15      22.3532      0.00000
     16      24.1504      0.00000
     17      25.0466      0.00000
     18      26.4629      0.00000
     19      26.7142      0.00000
     20      28.2832      0.00000
     21      34.8257      0.00000
     22      35.8269      0.00000
     23      35.9668      0.00000
     24      38.3544      0.00000

 k-point     8 :       0.3333   -0.3333    0.0000
  band No.  band energies     occupation 
      1       1.0616      1.00000
      2       2.7367      1.00000
      3       4.1703      1.00000
      4       4.4819      1.00000
      5       4.5902      1.00000
      6       4.9223      1.00000
      7       6.4167      0.00000
      8       6.9568      0.00000
      9       7.1824      0.00000
     10       7.3330      0.00000
     11       7.9571      0.00000
     12       9.9390      0.00000
     13      14.1143      0.00000
     14      18.2240      0.00000
     15      21.6200      0.00000
     16      23.1627      0.00000
     17      24.9438      0.00000
     18      27.5812      0.00000
     19      29.0477      0.00000
     20      32.3123      0.00000
     21      32.7211      0.00000
     22      33.8708      0.00000
     23      35.0358      0.00000
     24      38.6941      0.00000

 k-point     9 :      -0.3333   -0.3333    0.0000
  band No.  band energies     occupation 
      1       1.0616      1.00000
      2       2.7359      1.00000
      3       4.1655      1.00000
      4       4.4800      1.00000
      5       4.5951      1.00000
      6       4.9250      1.00000
      7       6.4161      0.00000
      8       6.9564      0.00000
      9       7.1834      0.00000
     10       7.3362      0.00000
     11       7.9562      0.00000
     12       9.9379      0.00000
     13      14.1119      0.00000
     14      18.2256      0.00000
     15      21.6200      0.00000
     16      23.1589      0.00000
     17      24.9490      0.00000
     18      27.5825      0.00000
     19      29.0446      0.00000
     20      32.3124      0.00000
     21      32.7203      0.00000
     22      33.8719      0.00000
     23      35.0343      0.00000
     24      38.6943      0.00000

 k-point    10 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -0.4849      1.00000
      2       2.7956      1.00000
      3       3.7352      1.00000
      4       5.1869      1.00000
      5       5.2212      1.00000
      6       5.7998      0.00000
      7       5.9251      0.00000
      8       6.2981      0.00000
      9       6.3147      0.00000
     10       7.0820      0.00000
     11       7.5436      0.00000
     12       9.5459      0.00000
     13      19.3171      0.00000
     14      19.5598      0.00000
     15      22.5462      0.00000
     16      24.2729      0.00000
     17      25.1058      0.00000
     18      26.4797      0.00000
     19      26.7063      0.00000
     20      28.2881      0.00000
     21      34.1475      0.00000
     22      36.1464      0.00000
     23      36.2522      0.00000
     24      38.8046      0.00000

 k-point    11 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1       1.0264      1.00000
      2       2.7296      1.00000
      3       4.2714      1.00000
      4       4.4237      1.00000
      5       4.6945      1.00000
      6       4.8689      1.00000
      7       6.3524      0.00000
      8       6.8632      0.00000
      9       7.1965      0.00000
     10       7.3183      0.00000
     11       7.9506      0.00000
     12       9.8096      0.00000
     13      13.9676      0.00000
     14      18.0156      0.00000
     15      22.0410      0.00000
     16      23.5042      0.00000
     17      25.1778      0.00000
     18      27.9979      0.00000
     19      29.3477      0.00000
     20      31.9058      0.00000
     21      32.9310      0.00000
     22      34.1711      0.00000
     23      35.0460      0.00000
     24      38.2711      0.00000

 k-point    12 :      -0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1       1.0263      1.00000
      2       2.7288      1.00000
      3       4.2666      1.00000
      4       4.4218      1.00000
      5       4.6994      1.00000
      6       4.8715      1.00000
      7       6.3520      0.00000
      8       6.8625      0.00000
      9       7.1974      0.00000
     10       7.3217      0.00000
     11       7.9498      0.00000
     12       9.8083      0.00000
     13      13.9652      0.00000
     14      18.0173      0.00000
     15      22.0410      0.00000
     16      23.5002      0.00000
     17      25.1832      0.00000
     18      27.9990      0.00000
     19      29.3448      0.00000
     20      31.9059      0.00000
     21      32.9304      0.00000
     22      34.1720      0.00000
     23      35.0440      0.00000
     24      38.2711      0.00000

 k-point    13 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1       1.0446      1.00000
      2       2.7360      1.00000
      3       4.2169      1.00000
      4       4.4580      1.00000
      5       4.6275      1.00000
      6       4.9221      1.00000
      7       6.3679      0.00000
      8       6.8997      0.00000
      9       7.2007      0.00000
     10       7.3268      0.00000
     11       7.9501      0.00000
     12       9.8717      0.00000
     13      14.0440      0.00000
     14      18.1233      0.00000
     15      21.8310      0.00000
     16      23.3242      0.00000
     17      25.0630      0.00000
     18      27.7987      0.00000
     19      29.1937      0.00000
     20      32.0912      0.00000
     21      32.8241      0.00000
     22      34.0190      0.00000
     23      35.0513      0.00000
     24      38.4556      0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1       2.5723      1.00000
      2       3.4647      1.00000
      3       3.8676      1.00000
      4       3.9029      1.00000
      5       3.9792      1.00000
      6       4.0327      1.00000
      7       7.1775      0.00000
      8       7.2110      0.00000
      9       7.2794      0.00000
     10       7.2986      0.00000
     11       9.1633      0.00000
     12      13.1636      0.00000
     13      13.2105      0.00000
     14      15.5802      0.00000
     15      18.9810      0.00000
     16      19.0673      0.00000
     17      20.4491      0.00000
     18      24.7521      0.00000
     19      33.4575      0.00000
     20      33.8753      0.00000
     21      36.1107      0.00000
     22      39.6961      0.00000
     23      39.9476      0.00000
     24      41.8373      0.00000

 k-point    15 :      -0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1       2.5723      1.00000
      2       3.4647      1.00000
      3       3.8694      1.00000
      4       3.9009      1.00000
      5       3.9804      1.00000
      6       4.0318      1.00000
      7       7.1713      0.00000
      8       7.2178      0.00000
      9       7.2804      0.00000
     10       7.2971      0.00000
     11       9.1631      0.00000
     12      13.1628      0.00000
     13      13.2112      0.00000
     14      15.5806      0.00000
     15      18.9783      0.00000
     16      19.0695      0.00000
     17      20.4493      0.00000
     18      24.7521      0.00000
     19      33.4603      0.00000
     20      33.8722      0.00000
     21      36.1111      0.00000
     22      39.6940      0.00000
     23      39.9496      0.00000
     24      41.8365      0.00000

 k-point    16 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1       1.0446      1.00000
      2       2.7362      1.00000
      3       4.2180      1.00000
      4       4.4585      1.00000
      5       4.6263      1.00000
      6       4.9214      1.00000
      7       6.3680      0.00000
      8       6.8999      0.00000
      9       7.2005      0.00000
     10       7.3260      0.00000
     11       7.9503      0.00000
     12       9.8720      0.00000
     13      14.0446      0.00000
     14      18.1229      0.00000
     15      21.8310      0.00000
     16      23.3252      0.00000
     17      25.0617      0.00000
     18      27.7984      0.00000
     19      29.1944      0.00000
     20      32.0911      0.00000
     21      32.8243      0.00000
     22      34.0188      0.00000
     23      35.0517      0.00000
     24      38.4556      0.00000

 k-point    17 :       0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1       2.5715      1.00000
      2       3.4637      1.00000
      3       3.8687      1.00000
      4       3.9018      1.00000
      5       3.9805      1.00000
      6       4.0327      1.00000
      7       7.1706      0.00000
      8       7.2093      0.00000
      9       7.2851      0.00000
     10       7.3044      0.00000
     11       9.1608      0.00000
     12      13.1636      0.00000
     13      13.2113      0.00000
     14      15.5813      0.00000
     15      18.9788      0.00000
     16      19.0675      0.00000
     17      20.4474      0.00000
     18      24.7546      0.00000
     19      33.4589      0.00000
     20      33.8738      0.00000
     21      36.1085      0.00000
     22      39.6947      0.00000
     23      39.9481      0.00000
     24      41.8344      0.00000

 k-point    18 :      -0.3333   -0.3333    0.3333
  band No.  band energies     occupation 
      1       2.5728      1.00000
      2       3.4653      1.00000
      3       3.8683      1.00000
      4       3.9020      1.00000
      5       3.9794      1.00000
      6       4.0320      1.00000
      7       7.1772      0.00000
      8       7.2173      0.00000
      9       7.2769      0.00000
     10       7.2935      0.00000
     11       9.1647      0.00000
     12      13.1631      0.00000
     13      13.2105      0.00000
     14      15.5799      0.00000
     15      18.9800      0.00000
     16      19.0690      0.00000
     17      20.4503      0.00000
     18      24.7507      0.00000
     19      33.4589      0.00000
     20      33.8737      0.00000
     21      36.1123      0.00000
     22      39.6952      0.00000
     23      39.9490      0.00000
     24      41.8384      0.00000

 k-point    19 :       0.0000    0.0000   -0.3333
  band No.  band energies     occupation 
      1      -0.4849      1.00000
      2       2.7956      1.00000
      3       3.7352      1.00000
      4       5.1869      1.00000
      5       5.2212      1.00000
      6       5.7998      0.00000
      7       5.9251      0.00000
      8       6.2981      0.00000
      9       6.3147      0.00000
     10       7.0820      0.00000
     11       7.5436      0.00000
     12       9.5459      0.00000
     13      19.3171      0.00000
     14      19.5598      0.00000
     15      22.5462      0.00000
     16      24.2729      0.00000
     17      25.1058      0.00000
     18      26.4797      0.00000
     19      26.7063      0.00000
     20      28.2881      0.00000
     21      34.1475      0.00000
     22      36.1464      0.00000
     23      36.2522      0.00000
     24      38.8046      0.00000

 k-point    20 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1       1.0263      1.00000
      2       2.7288      1.00000
      3       4.2666      1.00000
      4       4.4218      1.00000
      5       4.6994      1.00000
      6       4.8715      1.00000
      7       6.3520      0.00000
      8       6.8625      0.00000
      9       7.1974      0.00000
     10       7.3217      0.00000
     11       7.9498      0.00000
     12       9.8083      0.00000
     13      13.9652      0.00000
     14      18.0173      0.00000
     15      22.0410      0.00000
     16      23.5002      0.00000
     17      25.1832      0.00000
     18      27.9990      0.00000
     19      29.3448      0.00000
     20      31.9059      0.00000
     21      32.9304      0.00000
     22      34.1720      0.00000
     23      35.0440      0.00000
     24      38.2711      0.00000

 k-point    21 :      -0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1       1.0264      1.00000
      2       2.7296      1.00000
      3       4.2714      1.00000
      4       4.4237      1.00000
      5       4.6945      1.00000
      6       4.8689      1.00000
      7       6.3524      0.00000
      8       6.8632      0.00000
      9       7.1965      0.00000
     10       7.3183      0.00000
     11       7.9506      0.00000
     12       9.8096      0.00000
     13      13.9676      0.00000
     14      18.0156      0.00000
     15      22.0410      0.00000
     16      23.5042      0.00000
     17      25.1778      0.00000
     18      27.9979      0.00000
     19      29.3477      0.00000
     20      31.9058      0.00000
     21      32.9310      0.00000
     22      34.1711      0.00000
     23      35.0460      0.00000
     24      38.2711      0.00000

 k-point    22 :       0.0000    0.3333   -0.3333
  band No.  band energies     occupation 
      1       1.0446      1.00000
      2       2.7362      1.00000
      3       4.2180      1.00000
      4       4.4585      1.00000
      5       4.6263      1.00000
      6       4.9214      1.00000
      7       6.3680      0.00000
      8       6.8999      0.00000
      9       7.2005      0.00000
     10       7.3260      0.00000
     11       7.9503      0.00000
     12       9.8720      0.00000
     13      14.0446      0.00000
     14      18.1229      0.00000
     15      21.8310      0.00000
     16      23.3252      0.00000
     17      25.0617      0.00000
     18      27.7984      0.00000
     19      29.1944      0.00000
     20      32.0911      0.00000
     21      32.8243      0.00000
     22      34.0188      0.00000
     23      35.0517      0.00000
     24      38.4556      0.00000

 k-point    23 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1       2.5728      1.00000
      2       3.4653      1.00000
      3       3.8683      1.00000
      4       3.9020      1.00000
      5       3.9794      1.00000
      6       4.0320      1.00000
      7       7.1772      0.00000
      8       7.2173      0.00000
      9       7.2769      0.00000
     10       7.2935      0.00000
     11       9.1647      0.00000
     12      13.1631      0.00000
     13      13.2105      0.00000
     14      15.5799      0.00000
     15      18.9800      0.00000
     16      19.0690      0.00000
     17      20.4503      0.00000
     18      24.7507      0.00000
     19      33.4589      0.00000
     20      33.8737      0.00000
     21      36.1123      0.00000
     22      39.6952      0.00000
     23      39.9490      0.00000
     24      41.8384      0.00000

 k-point    24 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1       2.5715      1.00000
      2       3.4637      1.00000
      3       3.8687      1.00000
      4       3.9018      1.00000
      5       3.9805      1.00000
      6       4.0327      1.00000
      7       7.1706      0.00000
      8       7.2093      0.00000
      9       7.2851      0.00000
     10       7.3044      0.00000
     11       9.1608      0.00000
     12      13.1636      0.00000
     13      13.2113      0.00000
     14      15.5813      0.00000
     15      18.9788      0.00000
     16      19.0675      0.00000
     17      20.4474      0.00000
     18      24.7546      0.00000
     19      33.4589      0.00000
     20      33.8738      0.00000
     21      36.1085      0.00000
     22      39.6947      0.00000
     23      39.9481      0.00000
     24      41.8344      0.00000

 k-point    25 :       0.0000   -0.3333   -0.3333
  band No.  band energies     occupation 
      1       1.0446      1.00000
      2       2.7360      1.00000
      3       4.2169      1.00000
      4       4.4580      1.00000
      5       4.6275      1.00000
      6       4.9221      1.00000
      7       6.3679      0.00000
      8       6.8997      0.00000
      9       7.2007      0.00000
     10       7.3268      0.00000
     11       7.9501      0.00000
     12       9.8717      0.00000
     13      14.0440      0.00000
     14      18.1233      0.00000
     15      21.8310      0.00000
     16      23.3242      0.00000
     17      25.0630      0.00000
     18      27.7987      0.00000
     19      29.1937      0.00000
     20      32.0912      0.00000
     21      32.8241      0.00000
     22      34.0190      0.00000
     23      35.0513      0.00000
     24      38.4556      0.00000

 k-point    26 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1       2.5723      1.00000
      2       3.4647      1.00000
      3       3.8694      1.00000
      4       3.9009      1.00000
      5       3.9804      1.00000
      6       4.0318      1.00000
      7       7.1713      0.00000
      8       7.2178      0.00000
      9       7.2804      0.00000
     10       7.2971      0.00000
     11       9.1631      0.00000
     12      13.1628      0.00000
     13      13.2112      0.00000
     14      15.5806      0.00000
     15      18.9783      0.00000
     16      19.0695      0.00000
     17      20.4493      0.00000
     18      24.7521      0.00000
     19      33.4603      0.00000
     20      33.8722      0.00000
     21      36.1111      0.00000
     22      39.6940      0.00000
     23      39.9496      0.00000
     24      41.8365      0.00000

 k-point    27 :      -0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1       2.5723      1.00000
      2       3.4647      1.00000
      3       3.8676      1.00000
      4       3.9029      1.00000
      5       3.9792      1.00000
      6       4.0327      1.00000
      7       7.1775      0.00000
      8       7.2110      0.00000
      9       7.2794      0.00000
     10       7.2986      0.00000
     11       9.1633      0.00000
     12      13.1636      0.00000
     13      13.2105      0.00000
     14      15.5802      0.00000
     15      18.9810      0.00000
     16      19.0673      0.00000
     17      20.4491      0.00000
     18      24.7521      0.00000
     19      33.4575      0.00000
     20      33.8753      0.00000
     21      36.1107      0.00000
     22      39.6961      0.00000
     23      39.9476      0.00000
     24      41.8373      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -5.805   0.001  -0.000  -0.000  -0.000  -6.330   0.001  -0.000
  0.001  -5.807   0.000  -0.000  -0.000   0.001  -6.332   0.000
 -0.000   0.000  -6.033  -0.000   0.002  -0.000   0.000  -6.550
 -0.000  -0.000  -0.000  -5.809  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.002  -0.000  -6.024  -0.000  -0.000   0.002
 -6.330   0.001  -0.000  -0.000  -0.000  -6.813   0.000  -0.000
  0.001  -6.332   0.000  -0.000  -0.000   0.000  -6.815   0.000
 -0.000   0.000  -6.550  -0.000   0.002  -0.000   0.000  -7.026
 -0.000  -0.000  -0.000  -6.334  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.002  -0.000  -6.541  -0.000  -0.000   0.002
  0.000   0.000   0.001  -0.000   0.001   0.000   0.000   0.001
  0.000   0.000   0.002  -0.000   0.001   0.000   0.000   0.002
 -0.004  -0.001  -0.000   0.000  -0.001  -0.004  -0.001  -0.000
  0.000   0.001  -0.001  -0.004  -0.000   0.000   0.001  -0.001
  0.001   0.000   0.002  -0.001  -0.003   0.001   0.000   0.002
 -0.004  -0.001  -0.001   0.000  -0.001  -0.004  -0.001  -0.001
  0.000   0.001  -0.001  -0.004  -0.000   0.000   0.001  -0.001
  0.001   0.000   0.002  -0.001  -0.004   0.001   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 -4.357  -0.001   0.000   0.000   0.000  -4.927  -0.001   0.000
 -0.001  -4.364  -0.000   0.001   0.000  -0.001  -4.933  -0.000
  0.000  -0.000  -4.098   0.000   0.001   0.000  -0.000  -4.676
  0.000   0.001   0.000  -4.368   0.000   0.000   0.001   0.000
  0.000   0.000   0.001   0.000  -4.094   0.000   0.000   0.001
 -4.927  -0.001   0.000   0.000   0.000  -5.453  -0.001   0.000
 -0.001  -4.933  -0.000   0.001   0.000  -0.001  -5.459  -0.000
  0.000  -0.000  -4.676   0.000   0.001   0.000  -0.000  -5.211
  0.000   0.001   0.000  -4.937   0.000   0.000   0.001   0.000
  0.000   0.000   0.001   0.000  -4.672   0.000   0.000   0.001
 -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001
 -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001
 -0.003  -0.001  -0.000  -0.000  -0.001  -0.003  -0.001  -0.000
 -0.000   0.001  -0.001  -0.003   0.000  -0.000   0.001  -0.001
  0.001  -0.000   0.001  -0.001  -0.002   0.001  -0.000   0.001
 -0.003  -0.001  -0.000  -0.000  -0.001  -0.004  -0.001  -0.000
 -0.000   0.001  -0.001  -0.003   0.000  -0.000   0.001  -0.001
  0.001  -0.000   0.002  -0.001  -0.003   0.001  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.210  -0.005   0.001   0.001   0.000  -1.157   0.003  -0.001  -0.001  -0.000   0.000  -0.000   0.010   0.000  -0.002  -0.002
 -0.005   2.165  -0.000   0.005   0.000   0.003  -1.130   0.000  -0.004  -0.000   0.000  -0.000   0.003  -0.002   0.000  -0.000
  0.001  -0.000   3.558   0.001  -0.003  -0.001   0.000  -2.211  -0.001   0.001  -0.006   0.001   0.001   0.002  -0.004  -0.000
  0.001   0.005   0.001   2.147   0.001  -0.001  -0.004  -0.001  -1.119  -0.001  -0.000   0.000   0.000   0.010   0.003  -0.000
  0.000   0.000  -0.003   0.001   3.542  -0.000  -0.000   0.001  -0.001  -2.202  -0.001   0.000   0.002   0.000   0.006  -0.000
 -1.157   0.003  -0.001  -0.001  -0.000   1.492  -0.002   0.001   0.001   0.000  -0.000  -0.000  -0.015  -0.000   0.004   0.001
  0.003  -1.130   0.000  -0.004  -0.000  -0.002   1.478  -0.000   0.002   0.000  -0.000  -0.000  -0.004   0.004  -0.000   0.000
 -0.001   0.000  -2.211  -0.001   0.001   0.001  -0.000   2.129   0.001   0.002   0.001   0.000  -0.001  -0.002   0.003   0.000
 -0.001  -0.004  -0.001  -1.119  -0.001   0.001   0.002   0.001   1.473   0.001   0.000   0.000  -0.000  -0.015  -0.004   0.000
 -0.000  -0.000   0.001  -0.001  -2.202   0.000   0.000   0.002   0.001   2.129  -0.001   0.000  -0.001  -0.000  -0.006   0.000
  0.000   0.000  -0.006  -0.000  -0.001  -0.000  -0.000   0.001   0.000  -0.001   2.351  -0.264   0.003  -0.003  -0.012  -0.000
 -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.264   0.035  -0.000   0.000   0.001  -0.000
  0.010   0.003   0.001   0.000   0.002  -0.015  -0.004  -0.001  -0.000  -0.001   0.003  -0.000   0.286   0.000   0.000  -0.025
  0.000  -0.002   0.002   0.010   0.000  -0.000   0.004  -0.002  -0.015  -0.000  -0.003   0.000   0.000   0.282  -0.000  -0.000
 -0.002   0.000  -0.004   0.003   0.006   0.004  -0.000   0.003  -0.004  -0.006  -0.012   0.001   0.000  -0.000   0.283  -0.000
 -0.002  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.025  -0.000  -0.000   0.002
 -0.000   0.000  -0.000  -0.002   0.000   0.000  -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.025   0.000   0.000
  0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.025   0.000
 total augmentation occupancy for first ion, spin component:           2
  1.838  -0.005   0.001   0.001   0.000  -0.762   0.002  -0.000  -0.001  -0.000  -0.000   0.000   0.004  -0.000  -0.001  -0.001
 -0.005   1.808  -0.000   0.005   0.000   0.002  -0.743   0.000  -0.003  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.000
  0.001  -0.000   3.087   0.000  -0.003  -0.001   0.000  -1.353  -0.000   0.001  -0.005   0.001   0.000   0.001  -0.002  -0.000
  0.001   0.005   0.000   1.800   0.001  -0.001  -0.003  -0.000  -0.737  -0.000   0.000  -0.000   0.000   0.004   0.001  -0.000
  0.000   0.000  -0.003   0.001   3.072  -0.000  -0.000   0.001  -0.000  -1.345  -0.003   0.000   0.001   0.000   0.003  -0.000
 -0.762   0.002  -0.001  -0.001  -0.000   0.083  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.001
  0.002  -0.743   0.000  -0.003  -0.000  -0.001   0.072  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -1.353  -0.000   0.001   0.000  -0.000   0.357   0.000  -0.001   0.004  -0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.003  -0.000  -0.737  -0.000   0.000   0.001   0.000   0.069   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.000
 -0.000  -0.000   0.001  -0.000  -1.345  -0.000   0.000  -0.001   0.000   0.353   0.003  -0.000  -0.000  -0.000  -0.001   0.000
 -0.000  -0.000  -0.005   0.000  -0.003   0.000   0.000   0.004  -0.000   0.003  -0.311   0.097  -0.000   0.000   0.001   0.000
  0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.097  -0.017   0.000  -0.000  -0.000  -0.000
  0.004   0.001   0.000   0.000   0.001  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.038  -0.000  -0.000   0.006
 -0.000  -0.001   0.001   0.004   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.036   0.000   0.000
 -0.001   0.000  -0.002   0.001   0.003   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.000   0.000  -0.037   0.000
 -0.001  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000   0.000  -0.000   0.006   0.000   0.000  -0.001
 -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.006  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.006  -0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.481   0.522   6.204   7.206
    2        0.481   0.522   6.204   7.206
--------------------------------------------------
tot          0.962   1.044  12.408  14.413



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.010  -0.058   2.289   2.221
    2       -0.010  -0.058   2.289   2.221
--------------------------------------------------
tot         -0.020  -0.116   4.577   4.442
 
    CHARGE:  cpu time      0.0275: real time      0.0275
    FORLOC:  cpu time      0.0003: real time      0.0003
    FORNL :  cpu time      0.1330: real time      0.1330
    STRESS:  cpu time      0.4610: real time      0.4611
    FORCOR:  cpu time      0.0124: real time      0.0124
    FORHAR:  cpu time      0.0011: real time      0.0011
    MIXING:  cpu time      0.0009: real time      0.0009
    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   118.18102   118.18102   118.18102
  Ewald    -391.29011  -390.20151  -391.09608    -0.06607    -0.01706     0.07013
  Hartree    64.48027    65.06862    64.48775    -0.02011    -0.00528     0.02242
  E(xc)     -79.20077   -79.21353   -79.19130     0.00040     0.00011    -0.00051
  Local     116.64644   114.86542   116.61476     0.07686     0.02007    -0.08426
  n-local   -51.91593   -51.83940   -51.97564     0.00090     0.00025    -0.00139
  augment    77.60176    77.66663    77.51509     0.00417     0.00098    -0.00333
  Kinetic   144.53457   144.78157   144.26039     0.01447     0.00354    -0.01341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.96275    -0.69117    -1.20400     0.01062     0.00261    -0.01034
  in kB     -65.93949   -47.33923   -82.46340     0.72723     0.17865    -0.70850
  external pressure =      -65.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       23.39
      direct lattice vectors                 reciprocal lattice vectors
     2.860000000  0.000000000  0.000000000     0.349650350  0.000000000  0.000000000
     0.000000000  2.840000000  0.000000000     0.000000000  0.352112676  0.000000000
     0.000000000  0.000000000  2.880000000     0.000000000  0.000000000  0.347222222

  length of vectors
     2.860000000  2.840000000  2.880000000     0.349650350  0.352112676  0.347222222


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.538E+01 0.130E+01 -.140E+01   0.566E+01 -.137E+01 0.147E+01   0.106E+00 -.264E-01 0.256E-01   0.558E-07 -.700E-08 0.144E-07
   0.538E+01 -.130E+01 0.140E+01   -.566E+01 0.137E+01 -.147E+01   -.106E+00 0.264E-01 -.256E-01   -.448E-07 0.708E-08 -.155E-07
 -----------------------------------------------------------------------------------------------
   0.213E-06 -.628E-06 -.129E-06   0.000E+00 -.133E-14 -.222E-15   0.886E-05 0.146E-04 0.133E-04   0.110E-07 0.763E-10 -.114E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.382766     -0.094700      0.094858
      1.46432      1.41148      1.44864        -0.382766      0.094700     -0.094858
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000014      0.000013


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.67001101 eV

  energy  without entropy=      -16.66861200  energy(sigma->0) =      -16.66931151
 


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


    POTLOK:  cpu time      0.1593: real time      0.1596


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


     LOOP+:  cpu time     10.2484: real time     10.2903
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.481   0.522   6.204   7.206
    2        0.481   0.522   6.204   7.206
--------------------------------------------------
tot          0.962   1.044  12.408  14.413



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.010  -0.058   2.289   2.221
    2       -0.010  -0.058   2.289   2.221
--------------------------------------------------
tot         -0.020  -0.116   4.577   4.442
 

 total amount of memory used by VASP MPI-rank0    39586. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3104. kBytes
   fftplans                                :       2113. kBytes
   grid                                    :       2151. kBytes
   one-center                              :         62. kBytes
   wavefun                                 :       2156. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.794
                            User time (sec):       10.097
                          System time (sec):        0.696
                         Elapsed time (sec):       11.609
  
                   Maximum memory used (kb):      240068.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       207767
                          Major page faults:            4
                 Voluntary context switches:         1186
