 vasp.6.6.1 17Jul2026 (build Oct 20 2026 13:43:16) complex                      
  
 executed on             LinuxIFC date 2026.10.20  14:02:28
 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-libxc
   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 = LIBXC
   LIBXC1 = GGA_X_PBE
   LIBXC2 = GGA_C_PBE

 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
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You enforced a specific xc type in the INCAR file but a different       |
|     type was found in the POTCAR file.                                      |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

  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 LIBXC
   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-libxc                                
 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     = LIBXC    functional components
   XC_C    = 1 1    coefficients multiplying the functional components
   LIBXC   =     T    Libxc version 7.1.2      
   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:
   GGA_X_PBE:
     P1 =  0.804000E+00
     P2 =  0.219515E+00
   GGA_C_PBE:
     P1 =  0.667246E-01
     P2 =  0.310907E-01
     P3 =  0.100000E+01
     P4 =  0.100000E+01
 
 Parameters of Libxc functionals:
   LIBXC(gga_x_pbe=101):
     P1(Asymptotic value of the enhancement function) =  0.804000E+00
     P2(Coefficient of the 2nd order expansion) =  0.219515E+00
   LIBXC(gga_c_pbe=130):
     P1(beta constant) =  0.667246E-01
     P2((1 - ln(2))/Pi^2 in the PBE) =  0.310907E-01
     P3(Multiplies the A t^2 term. Used in the SPBE functional) =  0.100000E+01
     P4(Scaling for t, used in the BKL functionals) =  0.100000E+01
 
 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      0.0324: real time      0.0324
    SETDIJ:  cpu time      0.2538: real time      0.2538
     EDDAV:  cpu time      0.2193: real time      0.2194
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5060: real time      0.5061

 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  =         8.89627843
  PAW double counting   =      1108.53108700    -1123.95715470
  entropy T*S    EENTRO =        -0.00181798
  eigenvalues    EBANDS =       182.33087103
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        82.39272433 eV

  energy without entropy =       82.39454231  energy(sigma->0) =       82.39363332


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




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


     EDDAV:  cpu time      0.2121: real time      0.2220
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2126: real time      0.2225

 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  =         8.89627843
  PAW double counting   =      1108.53108700    -1123.95715470
  entropy T*S    EENTRO =        -0.00313265
  eigenvalues    EBANDS =        86.94782888
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.99163249 eV

  energy without entropy =      -12.98849985  energy(sigma->0) =      -12.99006617


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




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


     EDDAV:  cpu time      0.2112: real time      0.2116
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2112: real time      0.2116

 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  =         8.89627843
  PAW double counting   =      1108.53108700    -1123.95715470
  entropy T*S    EENTRO =        -0.00579203
  eigenvalues    EBANDS =        81.35349755
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.58862320 eV

  energy without entropy =      -18.58283117  energy(sigma->0) =      -18.58572719


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




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


     EDDAV:  cpu time      0.2108: real time      0.2108
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.2110: real time      0.2110

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.5251841E-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  =         8.89627843
  PAW double counting   =      1108.53108700    -1123.95715470
  entropy T*S    EENTRO =        -0.00580041
  eigenvalues    EBANDS =        81.30098753
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.64114161 eV

  energy without entropy =      -18.63534120  energy(sigma->0) =      -18.63824140


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




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


     EDDAV:  cpu time      0.2073: real time      0.2074
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0293: real time      0.0293
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.2375: real time      0.2375

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.5061370E-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  =         8.89627843
  PAW double counting   =      1108.53108700    -1123.95715470
  entropy T*S    EENTRO =        -0.00580039
  eigenvalues    EBANDS =        81.30048137
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.64164775 eV

  energy without entropy =      -18.63584736  energy(sigma->0) =      -18.63874755


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




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


    POTLOK:  cpu time      0.0293: real time      0.0293
    SETDIJ:  cpu time      0.2549: real time      0.2549
     EDDAV:  cpu time      0.2016: real time      0.2020
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.5146: real time      0.5150

 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   =      -209.00271475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.15537401
  PAW double counting   =      1153.32763590    -1166.51055495
  entropy T*S    EENTRO =        -0.00287879
  eigenvalues    EBANDS =        62.97370850
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.83894127 eV

  energy without entropy =      -16.83606248  energy(sigma->0) =      -16.83750188


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




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


    POTLOK:  cpu time      0.0288: real time      0.0288
    SETDIJ:  cpu time      0.2542: real time      0.2542
     EDDAV:  cpu time      0.2386: real time      0.2386
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.5504: real time      0.5504

 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   =      -198.14446011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.36010180
  PAW double counting   =      1220.42259795    -1233.69331864
  entropy T*S    EENTRO =        -0.00163644
  eigenvalues    EBANDS =        52.13427613
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.70195051 eV

  energy without entropy =      -16.70031407  energy(sigma->0) =      -16.70113229


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




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


    POTLOK:  cpu time      0.0287: real time      0.0287
    SETDIJ:  cpu time      0.2540: real time      0.2541
     EDDAV:  cpu time      0.2305: real time      0.2309
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0281: real time      0.0281
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.5425: real time      0.5429

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.7693998E-02  (-0.1572514E-02)
 number of electron      16.0000000 magnetization       4.4353043
 augmentation part        8.3187242 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   =      -197.03097884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.51362783
  PAW double counting   =      1262.92754687    -1277.34263914
  entropy T*S    EENTRO =        -0.00134723
  eigenvalues    EBANDS =        52.01904519
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.69425651 eV

  energy without entropy =      -16.69290929  energy(sigma->0) =      -16.69358290


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




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


    POTLOK:  cpu time      0.0288: real time      0.0288
    SETDIJ:  cpu time      0.2519: real time      0.2519
     EDDAV:  cpu time      0.2372: real time      0.2372
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0277: real time      0.0277
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.5466: real time      0.5468

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.1727372E-01  (-0.3685609E-03)
 number of electron      16.0000000 magnetization       4.4422661
 augmentation part        8.3053004 magnetization       3.6447702

 Broyden mixing:
  rms(total) = 0.18712E+00    rms(broyden)= 0.18712E+00
  rms(prec ) = 0.19841E+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   =      -195.69475409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.51838081
  PAW double counting   =      1326.55665512    -1342.61859099
  entropy T*S    EENTRO =        -0.00139121
  eigenvalues    EBANDS =        52.34222876
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67698279 eV

  energy without entropy =      -16.67559159  energy(sigma->0) =      -16.67628719


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




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


    POTLOK:  cpu time      0.0288: real time      0.0288
    SETDIJ:  cpu time      0.2544: real time      0.2547
     EDDAV:  cpu time      0.2190: real time      0.2190
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0281: real time      0.0281
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      0.5314: real time      0.5317

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.6555161E-02  (-0.5063221E-03)
 number of electron      16.0000000 magnetization       4.4427008
 augmentation part        8.2954634 magnetization       3.6464637

 Broyden mixing:
  rms(total) = 0.52475E-01    rms(broyden)= 0.52475E-01
  rms(prec ) = 0.11770E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7083
  4.3767  1.4729  1.4729  0.8253  0.3935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.29552362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.50372234
  PAW double counting   =      1393.26784249    -1410.95541799
  entropy T*S    EENTRO =        -0.00140491
  eigenvalues    EBANDS =        52.58986526
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67042763 eV

  energy without entropy =      -16.66902272  energy(sigma->0) =      -16.66972518


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




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


    POTLOK:  cpu time      0.0287: real time      0.0287
    SETDIJ:  cpu time      0.2541: real time      0.2541
     EDDAV:  cpu time      0.2388: real time      0.2389
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0281: real time      0.0282
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.5507: real time      0.5508

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.5494638E-03  (-0.2297684E-03)
 number of electron      16.0000000 magnetization       4.4436329
 augmentation part        8.2947466 magnetization       3.6464683

 Broyden mixing:
  rms(total) = 0.27209E-01    rms(broyden)= 0.27209E-01
  rms(prec ) = 0.29376E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7523
  4.8170  1.6407  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   =      -194.20486372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.49824079
  PAW double counting   =      1397.89334439    -1415.68467757
  entropy T*S    EENTRO =        -0.00140541
  eigenvalues    EBANDS =        52.60899454
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.66987817 eV

  energy without entropy =      -16.66847276  energy(sigma->0) =      -16.66917546


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




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


    POTLOK:  cpu time      0.0287: real time      0.0287
    SETDIJ:  cpu time      0.2538: real time      0.2542
     EDDAV:  cpu time      0.2434: real time      0.2434
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.5548: real time      0.5552

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.1283086E-03  (-0.1625577E-04)
 number of electron      16.0000000 magnetization       4.4451578
 augmentation part        8.2936592 magnetization       3.6417191

 Broyden mixing:
  rms(total) = 0.45859E-02    rms(broyden)= 0.45858E-02
  rms(prec ) = 0.55390E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7000
  4.8220  1.6818  1.6818  1.2615  1.1756  1.0330  0.2445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.02261843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46638080
  PAW double counting   =      1408.25729772    -1426.24395070
  entropy T*S    EENTRO =        -0.00140128
  eigenvalues    EBANDS =        52.65379661
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67000648 eV

  energy without entropy =      -16.66860520  energy(sigma->0) =      -16.66930584


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




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


    POTLOK:  cpu time      0.0286: real time      0.0286
    SETDIJ:  cpu time      0.2548: real time      0.2549
     EDDAV:  cpu time      0.2138: real time      0.2138
       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      0.5263: real time      0.5265

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.2419568E-05  (-0.7246159E-06)
 number of electron      16.0000000 magnetization       4.4448754
 augmentation part        8.2939307 magnetization       3.6414589

 Broyden mixing:
  rms(total) = 0.31692E-02    rms(broyden)= 0.31692E-02
  rms(prec ) = 0.37874E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8163
  4.7820  3.1815  1.6933  1.3598  1.3598  0.9920  0.9182  0.2443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.02122928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46748277
  PAW double counting   =      1409.22889446    -1427.20879160
  entropy T*S    EENTRO =        -0.00139964
  eigenvalues    EBANDS =        52.64454559
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67000890 eV

  energy without entropy =      -16.66860926  energy(sigma->0) =      -16.66930908


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




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


    POTLOK:  cpu time      0.0288: real time      0.0288
    SETDIJ:  cpu time      0.2540: real time      0.2544
     EDDAV:  cpu time      0.2549: real time      0.2549
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0279: real time      0.0279
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.5667: real time      0.5670

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) :-0.1314101E-05  (-0.1359757E-06)
 number of electron      16.0000000 magnetization       4.4444022
 augmentation part        8.2939520 magnetization       3.6411358

 Broyden mixing:
  rms(total) = 0.54990E-03    rms(broyden)= 0.54982E-03
  rms(prec ) = 0.81342E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9691
  4.9803  4.6977  1.6323  1.6323  1.3090  1.3090  0.9951  0.9223  0.2443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03645110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46875974
  PAW double counting   =      1410.43592731    -1428.40047790
  entropy T*S    EENTRO =        -0.00139810
  eigenvalues    EBANDS =        52.64314104
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001021 eV

  energy without entropy =      -16.66861211  energy(sigma->0) =      -16.66931116


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




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


    POTLOK:  cpu time      0.0289: real time      0.0289
    SETDIJ:  cpu time      0.2547: real time      0.2548
     EDDAV:  cpu time      0.2257: real time      0.2258
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0277: real time      0.0281
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.5380: real time      0.5386

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1190385E-05  (-0.5891887E-07)
 number of electron      16.0000000 magnetization       4.4443985
 augmentation part        8.2938932 magnetization       3.6413672

 Broyden mixing:
  rms(total) = 0.20811E-03    rms(broyden)= 0.20792E-03
  rms(prec ) = 0.33853E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9149
  5.0839  4.8189  0.2443  1.6752  1.5862  1.4150  1.2589  1.0304  1.0304  1.0056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03551794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46958210
  PAW double counting   =      1410.86469575    -1428.83206529
  entropy T*S    EENTRO =        -0.00139856
  eigenvalues    EBANDS =        52.64420375
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001140 eV

  energy without entropy =      -16.66861284  energy(sigma->0) =      -16.66931212


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




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


    POTLOK:  cpu time      0.0286: real time      0.0286
    SETDIJ:  cpu time      0.2533: real time      0.2533
     EDDAV:  cpu time      0.2262: real time      0.2262
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.5367: real time      0.5368

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.1049468E-06  (-0.6487464E-08)
 number of electron      16.0000000 magnetization       4.4444502
 augmentation part        8.2939139 magnetization       3.6414240

 Broyden mixing:
  rms(total) = 0.56205E-04    rms(broyden)= 0.55572E-04
  rms(prec ) = 0.10555E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9669
  5.1564  4.8532  2.6319  0.2443  1.6675  1.5364  1.3378  1.2743  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   =      -194.03624530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46961604
  PAW double counting   =      1410.91879773    -1428.88480237
  entropy T*S    EENTRO =        -0.00139886
  eigenvalues    EBANDS =        52.64353267
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001130 eV

  energy without entropy =      -16.66861243  energy(sigma->0) =      -16.66931186


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




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


    POTLOK:  cpu time      0.0289: real time      0.0289
    SETDIJ:  cpu time      0.2541: real time      0.2541
     EDDAV:  cpu time      0.2387: real time      0.2390
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0278: real time      0.0278
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.5505: real time      0.5509

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.4227809E-07  (-0.1266454E-08)
 number of electron      16.0000000 magnetization       4.4444444
 augmentation part        8.2939156 magnetization       3.6414068

 Broyden mixing:
  rms(total) = 0.21244E-04    rms(broyden)= 0.19532E-04
  rms(prec ) = 0.21790E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9585
  5.1791  4.7906  3.0581  0.2443  1.7352  1.5221  1.5221  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   =      -194.03652691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46961352
  PAW double counting   =      1410.91034632    -1428.87603834
  entropy T*S    EENTRO =        -0.00139900
  eigenvalues    EBANDS =        52.64350434
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001125 eV

  energy without entropy =      -16.66861226  energy(sigma->0) =      -16.66931175


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




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


    POTLOK:  cpu time      0.0287: real time      0.0287
    SETDIJ:  cpu time      0.2540: real time      0.2540
     EDDAV:  cpu time      0.2025: real time      0.2026
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.5142: real time      0.5143

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.3356718E-08  (-0.9217538E-10)
 number of electron      16.0000000 magnetization       4.4444426
 augmentation part        8.2939133 magnetization       3.6414010

 Broyden mixing:
  rms(total) = 0.14507E-04    rms(broyden)= 0.11864E-04
  rms(prec ) = 0.13405E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9431
  5.1782  4.8056  3.1560  0.2443  1.8909  1.6173  1.6173  1.3189  1.3189  0.9728
  0.9728  1.0380  1.1292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03649149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46959491
  PAW double counting   =      1410.90641985    -1428.87221128
  entropy T*S    EENTRO =        -0.00139900
  eigenvalues    EBANDS =        52.64358695
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001126 eV

  energy without entropy =      -16.66861225  energy(sigma->0) =      -16.66931175


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




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


    POTLOK:  cpu time      0.0288: real time      0.0288
    SETDIJ:  cpu time      0.2537: real time      0.2537
     EDDAV:  cpu time      0.1714: real time      0.1718
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0279: real time      0.0279
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.4829: real time      0.4833

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.2224465E-07  (-0.8953346E-11)
 number of electron      16.0000000 magnetization       4.4444442
 augmentation part        8.2939149 magnetization       3.6414030

 Broyden mixing:
  rms(total) = 0.95790E-05    rms(broyden)= 0.46992E-05
  rms(prec ) = 0.55194E-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
  5.1857  4.7814  4.5110  3.0214  0.2443  1.6872  1.5216  1.4538  1.2754  1.2152
  0.9752  0.9752  1.0398  1.0120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03657835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46959763
  PAW double counting   =      1410.89661430    -1428.86227419
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353957
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001123 eV

  energy without entropy =      -16.66861223  energy(sigma->0) =      -16.66931173


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




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


    POTLOK:  cpu time      0.0286: real time      0.0286
    SETDIJ:  cpu time      0.2545: real time      0.2545
     EDDAV:  cpu time      0.1277: 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      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.4399: real time      0.4399

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1236594E-07  (-0.1277826E-11)
 number of electron      16.0000000 magnetization       4.4444444
 augmentation part        8.2939148 magnetization       3.6414040

 Broyden mixing:
  rms(total) = 0.84204E-05    rms(broyden)= 0.11087E-05
  rms(prec ) = 0.14212E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0406
  5.2190  4.8371  4.8371  3.0091  0.2443  1.7048  1.5193  1.5193  1.3548  1.2510
  0.9822  0.9822  0.9809  1.0840  1.0840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03663189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46960331
  PAW double counting   =      1410.89012940    -1428.85573696
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353512
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001122 eV

  energy without entropy =      -16.66861221  energy(sigma->0) =      -16.66931172


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




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


    POTLOK:  cpu time      0.0286: real time      0.0286
    SETDIJ:  cpu time      0.2532: real time      0.2532
     EDDAV:  cpu time      0.1267: real time      0.1268
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0279: real time      0.0279
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.4374: real time      0.4375

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.1406079E-08  (-0.4485487E-12)
 number of electron      16.0000000 magnetization       4.4444442
 augmentation part        8.2939149 magnetization       3.6414040

 Broyden mixing:
  rms(total) = 0.83688E-05    rms(broyden)= 0.60284E-06
  rms(prec ) = 0.72276E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0312
  4.8349  5.2455  5.1111  3.0083  0.2443  1.7694  1.6932  1.5321  1.3600  1.3055
  1.2207  1.2207  1.0123  1.0123  0.9648  0.9648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03663507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46960493
  PAW double counting   =      1410.88953766    -1428.85514092
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353238
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001122 eV

  energy without entropy =      -16.66861221  energy(sigma->0) =      -16.66931172


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




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


    POTLOK:  cpu time      0.0287: real time      0.0290
    SETDIJ:  cpu time      0.2532: real time      0.2532
     EDDAV:  cpu time      0.1273: real time      0.1273
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0275: real time      0.0275
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.4380: real time      0.4383

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.9511041E-09  (-0.6304207E-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)= 0.20287E-06
  rms(prec ) = 0.26645E-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
  5.2823  5.0663  4.8605  3.0354  2.3023  0.2443  1.6951  1.5194  1.4486  1.3402
  1.2146  1.2146  0.9561  0.9561  1.0055  0.9968  0.9968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03664145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46960464
  PAW double counting   =      1410.88886301    -1428.85445908
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353187
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001122 eV

  energy without entropy =      -16.66861221  energy(sigma->0) =      -16.66931171


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




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


    POTLOK:  cpu time      0.0288: real time      0.0288
    SETDIJ:  cpu time      0.2538: real time      0.2539
     EDDAV:  cpu time      0.1273: real time      0.1273
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0278: real time      0.0278
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.4389: real time      0.4390

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2858087E-09  (-0.3567525E-13)
 number of electron      16.0000000 magnetization       4.4444441
 augmentation part        8.2939149 magnetization       3.6414040

 Broyden mixing:
  rms(total) = 0.83480E-05    rms(broyden)= 0.12408E-06
  rms(prec ) = 0.14431E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9818
  5.2720  5.0104  4.8899  3.0420  2.5325  0.2443  1.6970  1.5238  1.5238  1.2616
  1.2616  1.2647  1.2647  1.0295  1.0295  0.9501  0.9501  0.9256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18102477
  Ewald energy   TEWEN  =     -1172.58779190
  -Hartree energ DENC   =      -194.03664036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46960472
  PAW double counting   =      1410.88889167    -1428.85448874
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353170
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001122 eV

  energy without entropy =      -16.66861221  energy(sigma->0) =      -16.66931171


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




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


    POTLOK:  cpu time      0.0288: real time      0.0288
    SETDIJ:  cpu time      0.2536: real time      0.2540
     EDDAV:  cpu time      0.1316: real time      0.1316
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.4145: real time      0.4150

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.3410605E-11  (-0.9511236E-14)
 number of electron      16.0000000 magnetization       4.4444441
 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   =      -194.03664027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.46960474
  PAW double counting   =      1410.88888744    -1428.85448459
  entropy T*S    EENTRO =        -0.00139901
  eigenvalues    EBANDS =        52.64353168
  atomic energy  EATOM  =      1188.62725594
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67001122 eV

  energy without entropy =      -16.66861221  energy(sigma->0) =      -16.66931171


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




 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:        5.5562300711   @ k =   0.0000   0.0000   0.0000
 cond. band min:       5.7270811092   @ k =   0.0000  -0.3333   0.0000
 fundamental gap:      0.1708510380
 Fermi energy:         5.5642621022

 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      37.2970      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:         5.5642621022

 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      0.0277: real time      0.0277
    FORLOC:  cpu time      0.0004: real time      0.0004
    FORNL :  cpu time      0.1329: real time      0.1329
    STRESS:  cpu time      0.4597: real time      0.4601
    FORCOR:  cpu time      0.0298: real time      0.0298
    FORHAR:  cpu time      0.0011: real time      0.0011
    MIXING:  cpu time      0.0008: real time      0.0008
    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     -65.93948   -47.33925   -82.46345     0.72723     0.17864    -0.70851
  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   0.533E-06 -.259E-07 0.166E-06
   0.538E+01 -.130E+01 0.140E+01   -.566E+01 0.137E+01 -.147E+01   -.106E+00 0.264E-01 -.256E-01   -.366E-06 0.897E-08 -.153E-06
 -----------------------------------------------------------------------------------------------
   0.898E-07 -.717E-06 -.287E-06   0.000E+00 -.133E-14 -.222E-15   0.877E-05 0.146E-04 0.133E-04   0.168E-06 -.170E-07 0.127E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.382767     -0.094700      0.094858
      1.46432      1.41148      1.44864        -0.382767      0.094700     -0.094858
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000014      0.000013


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.67001122 eV

  energy  without entropy=      -16.66861221  energy(sigma->0) =      -16.66931171
 


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


    POTLOK:  cpu time      0.2900: real time      0.2900


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


     LOOP+:  cpu time     12.2605: real time     12.3065
    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):       12.804
                            User time (sec):       12.128
                          System time (sec):        0.676
                         Elapsed time (sec):       13.533
  
                   Maximum memory used (kb):      238936.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       199846
                          Major page faults:            2
                 Voluntary context switches:         1207
