 vasp.6.6.1 17Jul2026 (build Oct 20 2026 13:43:16) complex                      
  
 executed on             LinuxIFC date 2026.10.20  14:01:57
 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 = water-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
   GGA = LIBXC
   LIBXC1 = GGA_X_PBE
   LIBXC2 = GGA_C_PBE

 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 -----------------------------------------------------------------------------
|                                                                             |
|           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 O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 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 =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  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  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> 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 O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.0168 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR: Libxc validation water
  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  0.500  0.500  0.500-   3 0.89   2 0.94
   2  0.598  0.502  0.565-   1 0.94
   3  0.407  0.500  0.560-   1 0.89
 

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 :     512.0000

  direct lattice vectors                    reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.500000000
     0.598000000  0.502000000  0.565000000
     0.407000000  0.500000000  0.560000000

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

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

 
 
 KPOINTS: Validation mesh                         

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.125000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.125000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.125000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.125000000  0.125000000  0.125000000

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 262144
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  53334
   dimension x,y,z NGX =    64 NGY =   64 NGZ =   64
   dimension x,y,z NGXF=   128 NGYF=  128 NGZF=  128
   support grid    NGXF=   256 NGYF=  256 NGZF=  256
   ions per type =               1   2
   NGX,Y,Z   is equivalent  to a cutoff of  13.30, 13.30, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.60, 26.60, 26.60 a.u.

 SYSTEM =  water-libxc                             
 POSCAR =  Libxc validation water                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  15.98 15.98 15.98*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  605.4 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   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=  -0.146E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  16.00  1.00
  Ionic Valenz
   ZVAL   =   6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     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.               =     170.67      1151.72
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.409275  0.773417  2.279054  0.167506
  Thomas-Fermi vector in A             =   1.364147
 
 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       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 
 Exchange correlation treatment:
   GGA     = 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
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 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 :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 
 k-points in units of 2pi/SCALE and weight: Validation mesh                         
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Validation mesh                         
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.50000000
   0.59800000  0.50200000  0.56500000
   0.40700000  0.50000000  0.56000000
 
 position of ions in cartesian coordinates  (Angst):
   4.00000000  4.00000000  4.00000000
   4.78400000  4.01600000  4.52000000
   3.25600000  4.00000000  4.48000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   17071

 maximum and minimum number of plane-waves per node :     17071    17071

 maximum number of plane-waves:     17071
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   15
   IXMIN=  -15   IYMIN=  -15   IZMIN=  -15


 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    98790. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3004. kBytes
   fftplans                                :      39562. kBytes
   grid                                    :      25395. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :        820. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 31
  (NGX  =128   NGY  =128   NGZ  =128)
  gives a total of  29791 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         6401 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.222
 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      0.2275: real time      0.2285
    SETDIJ:  cpu time      0.0848: real time      0.0849
     EDDAV:  cpu time      0.0752: real time      0.0752
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3882: real time      0.3891

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.3318604E+02  (-0.2616007E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -390.86057288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.40815491
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.45581740
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        33.18604097 eV

  energy without entropy =       33.18604097  energy(sigma->0) =       33.18604097


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




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


     EDDAV:  cpu time      0.1999: real time      0.2381
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1999: real time      0.2381

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.4582954E+02  (-0.4509714E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -390.86057288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.40815491
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.28536149
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.64350312 eV

  energy without entropy =      -12.64350312  energy(sigma->0) =      -12.64350312


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




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


     EDDAV:  cpu time      0.0768: real time      0.0769
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0769: real time      0.0769

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.3730841E+01  (-0.3720891E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -390.86057288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.40815491
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.01620293
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37434457 eV

  energy without entropy =      -16.37434457  energy(sigma->0) =      -16.37434457


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




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


     EDDAV:  cpu time      0.0688: real time      0.0688
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0689: real time      0.0689

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.2671389E-01  (-0.2671286E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -390.86057288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.40815491
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.04291682
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.40105845 eV

  energy without entropy =      -16.40105845  energy(sigma->0) =      -16.40105845


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




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


     EDDAV:  cpu time      0.0763: real time      0.0763
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0583: real time      0.0583
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      0.1396: real time      0.1396

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.2081146E-03  (-0.2081143E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.8808126 magnetization 

 Broyden mixing:
  rms(total) = 0.87178E+00    rms(broyden)= 0.87136E+00
  rms(prec ) = 0.12949E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -390.86057288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.40815491
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.04312493
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.40126657 eV

  energy without entropy =      -16.40126657  energy(sigma->0) =      -16.40126657


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




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


    POTLOK:  cpu time      0.2025: real time      0.2028
    SETDIJ:  cpu time      0.0840: real time      0.0840
     EDDAV:  cpu time      0.0667: real time      0.0667
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0549: real time      0.0549
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      0.4135: real time      0.4138

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.2246397E+01  (-0.8622268E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7428186 magnetization 

 Broyden mixing:
  rms(total) = 0.32216E+00    rms(broyden)= 0.32198E+00
  rms(prec ) = 0.42122E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9712
  0.9712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -417.19807177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.88339253
  PAW double counting   =       457.54030096     -459.79212851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.49906494
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15486915 eV

  energy without entropy =      -14.15486915  energy(sigma->0) =      -14.15486915


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




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


    POTLOK:  cpu time      0.2011: real time      0.2011
    SETDIJ:  cpu time      0.0852: real time      0.0852
     EDDAV:  cpu time      0.0609: real time      0.0609
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0557: real time      0.0558
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      0.4083: real time      0.4084

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1223443E+00  (-0.1469877E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7307673 magnetization 

 Broyden mixing:
  rms(total) = 0.20493E+00    rms(broyden)= 0.20491E+00
  rms(prec ) = 0.26559E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7651
  1.0972  2.4330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -422.32816744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.16115238
  PAW double counting   =       515.89560495     -518.14737880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.52443848
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.03252482 eV

  energy without entropy =      -14.03252482  energy(sigma->0) =      -14.03252482


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




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


    POTLOK:  cpu time      0.2005: real time      0.2006
    SETDIJ:  cpu time      0.0833: real time      0.0837
     EDDAV:  cpu time      0.0807: real time      0.0807
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0550: real time      0.0550
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.4249: real time      0.4253

 eigenvalue-minimisations  :    72
 total energy-change (2. order) : 0.8405929E-01  (-0.5576363E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7316660 magnetization 

 Broyden mixing:
  rms(total) = 0.25908E-01    rms(broyden)= 0.25905E-01
  rms(prec ) = 0.55865E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4762
  2.4069  1.0109  1.0109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -427.51611223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.46198250
  PAW double counting   =       599.17979995     -601.39586167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.58897663
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94846553 eV

  energy without entropy =      -13.94846553  energy(sigma->0) =      -13.94846553


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




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


    POTLOK:  cpu time      0.2002: real time      0.2002
    SETDIJ:  cpu time      0.0839: real time      0.0839
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0549: real time      0.0549
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.4040: real time      0.4040

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1851004E-02  (-0.7126898E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7272755 magnetization 

 Broyden mixing:
  rms(total) = 0.16161E-01    rms(broyden)= 0.16157E-01
  rms(prec ) = 0.39384E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9286
  1.0165  1.0165  3.0263  2.6551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -428.40396398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49767282
  PAW double counting   =       596.02967173     -598.25510056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.72929911
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.95031653 eV

  energy without entropy =      -13.95031653  energy(sigma->0) =      -13.95031653


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




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


    POTLOK:  cpu time      0.2010: real time      0.2010
    SETDIJ:  cpu time      0.0838: real time      0.0838
     EDDAV:  cpu time      0.0623: real time      0.0623
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0550: real time      0.0550
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      0.4077: real time      0.4078

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9493387E-02  (-0.4495357E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7283190 magnetization 

 Broyden mixing:
  rms(total) = 0.86813E-02    rms(broyden)= 0.86803E-02
  rms(prec ) = 0.15520E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7760
  3.2670  2.3735  1.0054  1.0054  1.2287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -428.99851724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49285616
  PAW double counting   =       584.27480369     -586.48980860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.14984650
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.95980992 eV

  energy without entropy =      -13.95980992  energy(sigma->0) =      -13.95980992


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




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


    POTLOK:  cpu time      0.2000: real time      0.2004
    SETDIJ:  cpu time      0.0834: real time      0.0834
     EDDAV:  cpu time      0.0598: real time      0.0598
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0560: real time      0.0560
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.4045: real time      0.4049

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3637171E-02  (-0.1612364E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7261841 magnetization 

 Broyden mixing:
  rms(total) = 0.66434E-02    rms(broyden)= 0.66414E-02
  rms(prec ) = 0.12626E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0382
  4.0508  2.8803  2.3006  1.0807  0.9584  0.9584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.55351434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.52007481
  PAW double counting   =       588.78605575     -591.00684298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.61992290
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96344709 eV

  energy without entropy =      -13.96344709  energy(sigma->0) =      -13.96344709


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




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


    POTLOK:  cpu time      0.1999: real time      0.1999
    SETDIJ:  cpu time      0.0835: real time      0.0835
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0558: real time      0.0558
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.4044: real time      0.4045

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4383371E-02  (-0.1447616E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273749 magnetization 

 Broyden mixing:
  rms(total) = 0.15809E-02    rms(broyden)= 0.15797E-02
  rms(prec ) = 0.30524E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0102
  4.5182  2.9214  2.4492  1.1278  0.9889  0.9889  1.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.30853121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49909426
  PAW double counting   =       588.02636612     -590.24472274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.85073946
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96783046 eV

  energy without entropy =      -13.96783046  energy(sigma->0) =      -13.96783046


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




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


    POTLOK:  cpu time      0.2043: real time      0.2045
    SETDIJ:  cpu time      0.0835: real time      0.0839
     EDDAV:  cpu time      0.0664: real time      0.0664
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0561: real time      0.0561
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      0.4159: real time      0.4164

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.7450894E-03  (-0.6393016E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7274426 magnetization 

 Broyden mixing:
  rms(total) = 0.14511E-02    rms(broyden)= 0.14508E-02
  rms(prec ) = 0.22129E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1535
  5.5257  3.0892  2.5058  2.0379  1.1852  0.9827  0.9827  0.9187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.30326877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49835990
  PAW double counting   =       588.54289907     -590.76083443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.85643389
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96857555 eV

  energy without entropy =      -13.96857555  energy(sigma->0) =      -13.96857555


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




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


    POTLOK:  cpu time      0.2240: real time      0.2240
    SETDIJ:  cpu time      0.1074: real time      0.1075
     EDDAV:  cpu time      0.0647: real time      0.0646
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0708: real time      0.0708
    MIXING:  cpu time      0.0080: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time      0.4750: real time      0.4750

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4610010E-03  (-0.4663493E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7272248 magnetization 

 Broyden mixing:
  rms(total) = 0.55848E-03    rms(broyden)= 0.55828E-03
  rms(prec ) = 0.96587E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2725
  6.0594  3.7075  2.5976  2.3222  1.7204  1.1432  0.9674  0.9674  0.9673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.30746314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49815505
  PAW double counting   =       588.27373521     -590.49204392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.85212232
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96903655 eV

  energy without entropy =      -13.96903655  energy(sigma->0) =      -13.96903655


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




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


    POTLOK:  cpu time      0.2040: real time      0.2040
    SETDIJ:  cpu time      0.0837: real time      0.0837
     EDDAV:  cpu time      0.0597: real time      0.0600
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0558: real time      0.0558
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      0.4086: real time      0.4090

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1445940E-03  (-0.1800871E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273531 magnetization 

 Broyden mixing:
  rms(total) = 0.24780E-03    rms(broyden)= 0.24764E-03
  rms(prec ) = 0.36913E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2684
  6.2926  3.9724  2.9153  2.4377  1.8182  1.3091  0.9552  0.9552  0.9519  1.0764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27088735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49627134
  PAW double counting   =       588.10835021     -590.32614336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88747456
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96918115 eV

  energy without entropy =      -13.96918115  energy(sigma->0) =      -13.96918115


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




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


    POTLOK:  cpu time      0.2019: real time      0.2019
    SETDIJ:  cpu time      0.0835: real time      0.0835
     EDDAV:  cpu time      0.0595: real time      0.0595
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0556: real time      0.0556
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      0.4061: real time      0.4061

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2396521E-04  (-0.2154194E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273174 magnetization 

 Broyden mixing:
  rms(total) = 0.80375E-04    rms(broyden)= 0.80323E-04
  rms(prec ) = 0.12473E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2330
  6.3713  4.1133  2.8698  2.4567  2.1784  1.5362  0.9564  0.9564  0.9892  0.9892
  1.1456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27655343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49657489
  PAW double counting   =       588.05917575     -590.27710980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88199508
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96920511 eV

  energy without entropy =      -13.96920511  energy(sigma->0) =      -13.96920511


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




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


    POTLOK:  cpu time      0.2001: real time      0.2002
    SETDIJ:  cpu time      0.0835: real time      0.0835
     EDDAV:  cpu time      0.0598: real time      0.0598
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0676: real time      0.0676
    MIXING:  cpu time      0.0075: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time      0.4186: real time      0.4188

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5085131E-05  (-0.3652546E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273066 magnetization 

 Broyden mixing:
  rms(total) = 0.77073E-04    rms(broyden)= 0.77010E-04
  rms(prec ) = 0.11294E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2650
  6.4338  4.4284  3.0965  2.6991  2.3940  1.8995  1.2666  1.1081  0.9604  0.9604
  0.9664  0.9664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27710418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49663979
  PAW double counting   =       588.09153751     -590.30954902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88143686
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921020 eV

  energy without entropy =      -13.96921020  energy(sigma->0) =      -13.96921020


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




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


    POTLOK:  cpu time      0.2064: real time      0.2068
    SETDIJ:  cpu time      0.0902: real time      0.0902
     EDDAV:  cpu time      0.0661: real time      0.0661
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0573: real time      0.0573
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      0.4261: real time      0.4265

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1598151E-05  (-0.2207376E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273221 magnetization 

 Broyden mixing:
  rms(total) = 0.24455E-04    rms(broyden)= 0.24291E-04
  rms(prec ) = 0.40333E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2549
  6.4815  4.4798  3.4030  2.7209  2.4166  1.8461  1.8461  0.9607  0.9607  1.1224
  1.1224  0.9539  0.9989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27437261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49650135
  PAW double counting   =       588.09532979     -590.31330131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88407158
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921180 eV

  energy without entropy =      -13.96921180  energy(sigma->0) =      -13.96921180


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




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


    POTLOK:  cpu time      0.2002: real time      0.2002
    SETDIJ:  cpu time      0.0835: real time      0.0835
     EDDAV:  cpu time      0.0598: real time      0.0598
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0558: real time      0.0558
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      0.4051: real time      0.4052

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4895712E-06  (-0.3975973E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273159 magnetization 

 Broyden mixing:
  rms(total) = 0.17940E-04    rms(broyden)= 0.17746E-04
  rms(prec ) = 0.26998E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2383
  6.4773  4.5884  3.5819  2.6437  2.5695  2.2468  1.8932  1.2987  0.9637  0.9637
  0.9669  0.9669  1.0877  1.0877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27514233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49654968
  PAW double counting   =       588.09662538     -590.31460598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88334160
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921229 eV

  energy without entropy =      -13.96921229  energy(sigma->0) =      -13.96921229


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




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


    POTLOK:  cpu time      0.2002: real time      0.2003
    SETDIJ:  cpu time      0.0835: real time      0.0838
     EDDAV:  cpu time      0.0598: real time      0.0598
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0558: real time      0.0558
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      0.4052: real time      0.4056

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1329362E-06  (-0.1156145E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273198 magnetization 

 Broyden mixing:
  rms(total) = 0.82335E-05    rms(broyden)= 0.78044E-05
  rms(prec ) = 0.11116E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3119
  6.4891  4.9356  4.2351  3.0915  2.7219  2.4287  1.8427  1.8427  0.9597  0.9597
  1.0961  1.0961  0.9555  0.9555  1.0685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27434853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49651262
  PAW double counting   =       588.09522534     -590.31318793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88411648
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921242 eV

  energy without entropy =      -13.96921242  energy(sigma->0) =      -13.96921242


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




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


    POTLOK:  cpu time      0.1998: real time      0.1998
    SETDIJ:  cpu time      0.0835: real time      0.0835
     EDDAV:  cpu time      0.0666: real time      0.0666
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0557: real time      0.0557
    MIXING:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      0.4117: real time      0.4117

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.4634762E-07  (-0.3262937E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273188 magnetization 

 Broyden mixing:
  rms(total) = 0.34213E-05    rms(broyden)= 0.22171E-05
  rms(prec ) = 0.31470E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3473
  6.5067  5.6328  4.4257  3.3100  2.5603  2.5603  2.3538  1.8046  1.4032  0.9608
  0.9608  1.0748  1.0490  1.0490  0.9396  0.9655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27442914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49652036
  PAW double counting   =       588.09445119     -590.31241945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88403800
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921246 eV

  energy without entropy =      -13.96921246  energy(sigma->0) =      -13.96921246


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




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


    POTLOK:  cpu time      0.2001: real time      0.2003
    SETDIJ:  cpu time      0.0846: real time      0.0846
     EDDAV:  cpu time      0.0612: real time      0.0612
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0556: real time      0.0557
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      0.4077: real time      0.4080

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2963833E-07  (-0.6097167E-10)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273189 magnetization 

 Broyden mixing:
  rms(total) = 0.27578E-05    rms(broyden)= 0.90414E-06
  rms(prec ) = 0.12749E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3936
  6.5756  6.1937  4.5022  3.5035  2.9549  2.5049  2.4449  1.9234  1.9234  0.9606
  0.9606  1.1432  1.1070  1.0341  1.0341  0.9519  0.9729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27437974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49651924
  PAW double counting   =       588.09444524     -590.31241564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88408416
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921249 eV

  energy without entropy =      -13.96921249  energy(sigma->0) =      -13.96921249


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




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


    POTLOK:  cpu time      0.1999: real time      0.2002
    SETDIJ:  cpu time      0.0838: real time      0.0838
     EDDAV:  cpu time      0.0600: real time      0.0600
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0555: real time      0.0555
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      0.4053: real time      0.4057

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8419192E-08  (-0.1234213E-10)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273189 magnetization 

 Broyden mixing:
  rms(total) = 0.26174E-05    rms(broyden)= 0.25095E-06
  rms(prec ) = 0.35653E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3852
  6.6010  6.3003  4.5140  3.5943  3.0050  2.6411  2.5554  2.3363  1.7948  1.5655
  1.0872  1.0872  0.9614  0.9614  0.9691  0.9931  0.9832  0.9832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27436371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49651837
  PAW double counting   =       588.09446729     -590.31243740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88409963
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921250 eV

  energy without entropy =      -13.96921250  energy(sigma->0) =      -13.96921250


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




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


    POTLOK:  cpu time      0.1997: real time      0.1997
    SETDIJ:  cpu time      0.0835: real time      0.0835
     EDDAV:  cpu time      0.0668: real time      0.0668
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0556: real time      0.0556
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      0.4119: real time      0.4120

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.1020851E-08  ( 0.1163514E-11)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273189 magnetization 

 Broyden mixing:
  rms(total) = 0.26155E-05    rms(broyden)= 0.23029E-06
  rms(prec ) = 0.29908E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3386
  6.6247  6.3468  4.5138  3.6438  3.0554  2.6063  2.6063  2.3492  1.8276  1.8276
  0.9604  0.9604  1.0864  1.0864  1.0490  1.0148  1.0148  0.9450  0.9155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27436048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49651809
  PAW double counting   =       588.09451252     -590.31248244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88410276
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921250 eV

  energy without entropy =      -13.96921250  energy(sigma->0) =      -13.96921250


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




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


    POTLOK:  cpu time      0.2014: real time      0.2015
    SETDIJ:  cpu time      0.0829: real time      0.0837
     EDDAV:  cpu time      0.0739: real time      0.0739
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0558: real time      0.0558
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      0.4204: real time      0.4212

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.3313971E-09  ( 0.1792344E-11)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273189 magnetization 

 Broyden mixing:
  rms(total) = 0.26064E-05    rms(broyden)= 0.73064E-07
  rms(prec ) = 0.96368E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3162
  6.6360  6.3647  4.5181  3.7413  3.1396  2.7776  2.5090  2.2392  1.9119  1.9119
  1.4481  1.1172  1.1172  0.9612  0.9612  0.9582  0.9582  1.0098  1.0217  1.0217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27435875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49651802
  PAW double counting   =       588.09451516     -590.31248506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88410444
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921250 eV

  energy without entropy =      -13.96921250  energy(sigma->0) =      -13.96921250


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




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


    POTLOK:  cpu time      0.2010: real time      0.2010
    SETDIJ:  cpu time      0.0837: real time      0.0837
     EDDAV:  cpu time      0.0854: real time      0.0854
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0716: real time      0.0716
    MIXING:  cpu time      0.0225: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time      0.4643: real time      0.4643

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.2584102E-09  ( 0.5808687E-12)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273189 magnetization 

 Broyden mixing:
  rms(total) = 0.26054E-05    rms(broyden)= 0.19357E-07
  rms(prec ) = 0.26420E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3104
  6.6376  6.3737  4.5252  3.7670  3.2272  2.7628  2.4483  2.4514  2.4514  1.7765
  1.7765  1.1942  1.1942  0.9608  0.9608  1.0590  1.0590  0.9937  0.9937  0.9523
  0.9523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27435743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49651796
  PAW double counting   =       588.09451835     -590.31248825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88410569
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921250 eV

  energy without entropy =      -13.96921250  energy(sigma->0) =      -13.96921250


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2077: real time      0.2078
    SETDIJ:  cpu time      0.0881: real time      0.0882
     EDDAV:  cpu time      0.0676: real time      0.0680
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0553: real time      0.0553
    MIXING:  cpu time      0.0068: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      0.4258: real time      0.4263

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.1987246E-09  ( 0.1975309E-11)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273189 magnetization 

 Broyden mixing:
  rms(total) = 0.26054E-05    rms(broyden)= 0.10675E-07
  rms(prec ) = 0.14561E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2813
  6.6384  6.3725  4.5288  3.8581  3.3549  2.8302  2.7265  2.4566  2.1613  1.8601
  1.8601  1.3944  1.1306  0.9611  0.9611  1.0855  1.0855  1.0215  1.0215  0.9478
  0.9664  0.9664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27435759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49651797
  PAW double counting   =       588.09450952     -590.31247944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88410553
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921250 eV

  energy without entropy =      -13.96921250  energy(sigma->0) =      -13.96921250


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2002: real time      0.2002
    SETDIJ:  cpu time      0.0836: real time      0.0836
     EDDAV:  cpu time      0.0734: real time      0.0734
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0555: real time      0.0555
    MIXING:  cpu time      0.0067: real time      0.0067
    --------------------------------------------
      LOOP:  cpu time      0.4194: real time      0.4194

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1492140E-09  ( 0.1294964E-11)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273189 magnetization 

 Broyden mixing:
  rms(total) = 0.26053E-05    rms(broyden)= 0.30487E-08
  rms(prec ) = 0.58845E-08
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3131
  6.6375  6.3741  4.5296  3.9344  3.5473  3.0434  2.6967  2.6967  2.4733  2.1690
  1.8606  1.8606  1.2143  1.2143  0.9613  0.9613  1.0868  1.0038  1.0038  1.0365
  0.9542  0.9542  0.9866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27435734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49651796
  PAW double counting   =       588.09450743     -590.31247733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88410578
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921250 eV

  energy without entropy =      -13.96921250  energy(sigma->0) =      -13.96921250


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2002: real time      0.2002
    SETDIJ:  cpu time      0.0837: real time      0.0837
     EDDAV:  cpu time      0.0598: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0555: real time      0.0556
    MIXING:  cpu time      0.0069: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time      0.4062: real time      0.4063

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1740545E-09  ( 0.1277201E-11)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273189 magnetization 

 Broyden mixing:
  rms(total) = 0.26053E-05    rms(broyden)= 0.30868E-08
  rms(prec ) = 0.37642E-08
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2908
  6.6377  6.3754  4.5292  4.0582  3.6572  3.2194  2.6931  2.6379  2.4664  2.1819
  1.8321  1.8321  1.6740  0.9612  0.9612  1.1187  1.1187  1.0700  1.0700  0.9967
  0.9967  0.9483  0.9667  0.9764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27435730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49651796
  PAW double counting   =       588.09450727     -590.31247717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88410582
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921250 eV

  energy without entropy =      -13.96921250  energy(sigma->0) =      -13.96921250


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2119: real time      0.2122
    SETDIJ:  cpu time      0.0930: real time      0.0930
     EDDAV:  cpu time      0.0746: real time      0.0746
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0575: real time      0.0575
    MIXING:  cpu time      0.0076: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      0.4447: real time      0.4450

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.2299885E-09  ( 0.2197353E-11)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273189 magnetization 

 Broyden mixing:
  rms(total) = 0.26053E-05    rms(broyden)= 0.76630E-09
  rms(prec ) = 0.12500E-08
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3445
  6.6388  6.3756  5.0476  4.5264  3.8386  3.3690  2.9455  2.6687  2.5044  2.4228
  2.1659  1.8832  1.8832  1.2091  1.2091  1.0954  0.9613  0.9613  1.0098  1.0098
  1.0027  1.0027  0.9519  0.9645  0.9645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27435729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49651795
  PAW double counting   =       588.09450775     -590.31247765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88410583
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921250 eV

  energy without entropy =      -13.96921250  energy(sigma->0) =      -13.96921250


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2002: real time      0.2002
    SETDIJ:  cpu time      0.0839: real time      0.0839
     EDDAV:  cpu time      0.0596: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.3439: real time      0.3441

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8526513E-11  ( 0.3801404E-12)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273189 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27435728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49651795
  PAW double counting   =       588.09450797     -590.31247787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88410584
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96921250 eV

  energy without entropy =      -13.96921250  energy(sigma->0) =      -13.96921250


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.3999       2 -44.9207       3 -45.9537
 
 
 
 E-fermi :  -6.8064     XC(G=0):  -0.9941     alpha+bet : -0.2541

 val. band max:       -7.1273733285   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9478990328   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1794742957
 Fermi energy:        -6.8063840942

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6451      2.00000
      2     -13.9221      2.00000
      3      -8.7474      2.00000
      4      -7.1274      2.00000
      5      -0.9479      0.00000
      6       1.2069      0.00000
      7       1.3535      0.00000
      8       1.7296      0.00000
      9       1.7579      0.00000
     10       1.9605      0.00000
     11       2.0376      0.00000
     12       3.2449      0.00000
     13       3.7254      0.00000
     14       3.8503      0.00000
     15       3.8779      0.00000
     16       3.9717      0.00000
     17       4.0925      0.00000
     18       4.2316      0.00000
     19       4.3269      0.00000
     20       4.3415      0.00000
     21       4.3742      0.00000
     22       4.3778      0.00000
     23       4.5725      0.00000
     24       5.9746      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 13.787 -16.899  -0.002  -0.113   0.014   0.002   0.140  -0.018
-16.899  20.745   0.002   0.144  -0.017  -0.003  -0.178   0.022
 -0.002   0.002 -10.297  -0.002  -0.002  12.733   0.002   0.003
 -0.113   0.144  -0.002 -10.411   0.012   0.002  12.883  -0.016
  0.014  -0.017  -0.002   0.012 -10.560   0.003  -0.016  13.080
  0.002  -0.003  12.733   0.002   0.003 -15.666  -0.003  -0.004
  0.140  -0.178   0.002  12.883  -0.016  -0.003 -15.866   0.021
 -0.018   0.022   0.003  -0.016  13.080  -0.004   0.021 -16.127
 total augmentation occupancy for first ion, spin component:           1
  2.894   0.529   0.007   0.467  -0.063   0.003   0.183  -0.022
  0.529   0.143   0.006   0.412  -0.028   0.001   0.075  -0.007
  0.007   0.006   2.163   0.003   0.004   0.150   0.003   0.004
  0.467   0.412   0.003   2.364  -0.045   0.003   0.323  -0.009
 -0.063  -0.028   0.004  -0.045   2.645   0.004  -0.008   0.552
  0.003   0.001   0.150   0.003   0.004   0.010   0.001   0.001
  0.183   0.075   0.003   0.323  -0.008   0.001   0.049  -0.002
 -0.022  -0.007   0.004  -0.009   0.552   0.001  -0.002   0.115


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


    CHARGE:  cpu time      0.0558: real time      0.0558
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.2841: real time      0.2848
    STRESS:  cpu time      0.9455: real time      0.9460
    FORCOR:  cpu time      0.1969: real time      0.1969
    FORHAR:  cpu time      0.0283: real time      0.0283
    MIXING:  cpu time      0.0069: real time      0.0069
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.43799     0.43799     0.43799
  Ewald      88.59717   -54.80394     2.34149     1.38211     0.85686    -1.98642
  Hartree   155.77055   132.03133   141.47248     0.23249     0.14389     0.31928
  E(xc)     -36.36072   -36.91522   -36.68926     0.00567     0.00358     0.00576
  Local    -310.82592  -187.44164  -235.39794    -1.19836    -0.72493     0.14303
  n-local   -32.11286   -31.80077   -32.27674     0.00136    -0.00451     0.29591
  augment     5.68804     8.40441     7.18992    -0.02667    -0.01853     0.03629
  Kinetic   132.76690   170.04384   155.08498    -0.38257    -0.23827    -0.50850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.96115    -0.04400     2.16293     0.01403     0.01810    -1.69464
  in kB      12.39543    -0.13770     6.76834     0.04391     0.05663    -5.30297
  external pressure =        6.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      512.00
      direct lattice vectors                 reciprocal lattice vectors
     8.000000000  0.000000000  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  8.000000000     0.000000000  0.000000000  0.125000000

  length of vectors
     8.000000000  8.000000000  8.000000000     0.125000000  0.125000000  0.125000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.581E+01 0.890E+00 0.608E+02   0.113E+02 -.165E+01 -.113E+03   -.191E+01 0.724E+00 0.476E+02   -.183E-07 0.113E-08 0.105E-07
   -.778E+02 -.153E+01 -.478E+02   0.867E+02 0.171E+01 0.537E+02   -.800E+01 -.155E+00 -.480E+01   0.267E-08 0.592E-10 0.149E-08
   0.837E+02 0.632E-01 -.500E+02   -.980E+02 -.629E-01 0.593E+02   0.981E+01 0.855E-02 -.579E+01   -.209E-08 0.308E-10 0.542E-09
 -----------------------------------------------------------------------------------------------
   0.969E-01 -.577E+00 -.370E+02   -.142E-13 -.833E-16 0.711E-14   -.969E-01 0.577E+00 0.370E+02   -.178E-07 0.122E-08 0.125E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.00000      4.00000      4.00000         3.598635     -0.035394     -4.592023
      4.78400      4.01600      4.52000         0.878332      0.026563      1.128678
      3.25600      4.00000      4.48000        -4.476967      0.008831      3.463346
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000001     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.96921250 eV

  energy  without entropy=      -13.96921250  energy(sigma->0) =      -13.96921250
 


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


    POTLOK:  cpu time      0.2846: real time      0.2846


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


     LOOP+:  cpu time     13.5617: real time     13.7215
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    98790. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3004. kBytes
   fftplans                                :      39562. kBytes
   grid                                    :      25395. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :        820. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       15.046
                            User time (sec):       14.199
                          System time (sec):        0.847
                         Elapsed time (sec):       16.987
  
                   Maximum memory used (kb):      342092.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       110267
                          Major page faults:            3
                 Voluntary context switches:         1155
