 vasp.6.6.1 17Jul2026 (build Oct 20 2026 13:43:16) complex                      
  
 executed on             LinuxIFC date 2026.10.20  14:01:42
 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-native
   ENCUT = 600
   PREC = Accurate
   EDIFF = 1E-10
   NELM = 250
   ALGO = Normal
   ISMEAR = 0
   SIGMA = 0.05
   IBRION = -1
   NSW = 0
   ISIF = 3
   ISYM = -1
   LREAL = .FALSE.
   LASPH = .TRUE.
   ADDGRID = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LH5 = .TRUE.
   ISTART = 0
   ICHARG = 2
   NBANDS = 24
   NCORE = 1
   KPAR = 1
   GGA = PE

 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
 
  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 PE
   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-native                            
 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     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 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      0.1410: real time      0.1410
    SETDIJ:  cpu time      0.0736: real time      0.0736
     EDDAV:  cpu time      0.0747: real time      0.0748
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2898: real time      0.2899

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.3318962E+02  (-0.2616519E+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  =        32.40820189
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.45228187
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        33.18962348 eV

  energy without entropy =       33.18962348  energy(sigma->0) =       33.18962348


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




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


     EDDAV:  cpu time      0.2389: real time      0.2771
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2389: real time      0.2770

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.4582980E+02  (-0.4509802E+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  =        32.40820189
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.28208626
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.64018091 eV

  energy without entropy =      -12.64018091  energy(sigma->0) =      -12.64018091


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




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


     EDDAV:  cpu time      0.0775: real time      0.0775
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0776: real time      0.0776

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.3734071E+01  (-0.3724111E+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  =        32.40820189
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.01615774
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37425239 eV

  energy without entropy =      -16.37425239  energy(sigma->0) =      -16.37425239


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




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


     EDDAV:  cpu time      0.0681: real time      0.0681
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0682: real time      0.0682

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.2675918E-01  (-0.2675815E-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  =        32.40820189
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.04291691
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.40101157 eV

  energy without entropy =      -16.40101157  energy(sigma->0) =      -16.40101157


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




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


     EDDAV:  cpu time      0.0752: real time      0.0752
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0582: real time      0.0582
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      0.1384: real time      0.1385

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.2085015E-03  (-0.2085011E-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  =        32.40820189
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.04312542
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.40122007 eV

  energy without entropy =      -16.40122007  energy(sigma->0) =      -16.40122007


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




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


    POTLOK:  cpu time      0.1112: real time      0.1115
    SETDIJ:  cpu time      0.0723: real time      0.0723
     EDDAV:  cpu time      0.0740: real time      0.0740
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0555: real time      0.0555
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      0.3185: real time      0.3188

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.2246648E+01  (-0.8625676E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7428857 magnetization 

 Broyden mixing:
  rms(total) = 0.32202E+00    rms(broyden)= 0.32183E+00
  rms(prec ) = 0.42114E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9717
  0.9717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -417.19806446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.88353011
  PAW double counting   =       457.54033759     -459.79216501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.49891323
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15457243 eV

  energy without entropy =      -14.15457243  energy(sigma->0) =      -14.15457243


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




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


    POTLOK:  cpu time      0.1090: real time      0.1090
    SETDIJ:  cpu time      0.0724: real time      0.0724
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0559: real time      0.0559
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      0.3029: real time      0.3029

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1223124E+00  (-0.1497581E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7306813 magnetization 

 Broyden mixing:
  rms(total) = 0.20497E+00    rms(broyden)= 0.20496E+00
  rms(prec ) = 0.26558E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7656
  1.0980  2.4331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -422.34009834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.16196376
  PAW double counting   =       515.93981038     -518.19162848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.51300994
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.03226005 eV

  energy without entropy =      -14.03226005  energy(sigma->0) =      -14.03226005


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




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


    POTLOK:  cpu time      0.1090: real time      0.1090
    SETDIJ:  cpu time      0.0724: real time      0.0724
     EDDAV:  cpu time      0.0814: real time      0.0814
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0561: real time      0.0561
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      0.3241: real time      0.3242

 eigenvalue-minimisations  :    72
 total energy-change (2. order) : 0.8403442E-01  (-0.5551066E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7317100 magnetization 

 Broyden mixing:
  rms(total) = 0.26015E-01    rms(broyden)= 0.26012E-01
  rms(prec ) = 0.56012E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4763
  2.4069  1.0110  1.0110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -427.50717802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.46172507
  PAW double counting   =       599.06588993     -601.28131769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -112.59804748
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94822563 eV

  energy without entropy =      -13.94822563  energy(sigma->0) =      -13.94822563


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




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


    POTLOK:  cpu time      0.1083: real time      0.1086
    SETDIJ:  cpu time      0.0725: real time      0.0725
     EDDAV:  cpu time      0.0598: real time      0.0598
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0554: real time      0.0554
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      0.3014: real time      0.3018

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1785232E-02  (-0.7169434E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273037 magnetization 

 Broyden mixing:
  rms(total) = 0.16163E-01    rms(broyden)= 0.16159E-01
  rms(prec ) = 0.39447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9261
  1.0164  1.0164  3.0088  2.6626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -428.39878166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49774491
  PAW double counting   =       596.03245173     -598.25753710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.73459130
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.95001086 eV

  energy without entropy =      -13.95001086  energy(sigma->0) =      -13.95001086


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




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


    POTLOK:  cpu time      0.1087: real time      0.1087
    SETDIJ:  cpu time      0.0729: real time      0.0729
     EDDAV:  cpu time      0.0600: real time      0.0600
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0554: real time      0.0554
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      0.3026: real time      0.3026

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9562576E-02  (-0.4505121E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7283225 magnetization 

 Broyden mixing:
  rms(total) = 0.87219E-02    rms(broyden)= 0.87208E-02
  rms(prec ) = 0.15557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7758
  3.2668  2.3731  1.0050  1.0050  1.2291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -428.99835685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49303473
  PAW double counting   =       584.30517937     -586.52038093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.14975231
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.95957344 eV

  energy without entropy =      -13.95957344  energy(sigma->0) =      -13.95957344


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




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


    POTLOK:  cpu time      0.1102: real time      0.1102
    SETDIJ:  cpu time      0.0725: real time      0.0726
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0558: real time      0.0559
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      0.3057: real time      0.3059

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3646449E-02  (-0.1628569E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7261753 magnetization 

 Broyden mixing:
  rms(total) = 0.66730E-02    rms(broyden)= 0.66710E-02
  rms(prec ) = 0.12675E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0376
  4.0540  2.8740  2.3016  1.0788  0.9585  0.9585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.55564275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.52039127
  PAW double counting   =       588.80242860     -591.02332930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.61777028
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96321988 eV

  energy without entropy =      -13.96321988  energy(sigma->0) =      -13.96321988


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




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


    POTLOK:  cpu time      0.1092: real time      0.1093
    SETDIJ:  cpu time      0.0722: real time      0.0726
     EDDAV:  cpu time      0.0620: real time      0.0620
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0579: real time      0.0579
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      0.3068: real time      0.3072

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4502002E-02  (-0.1466267E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273709 magnetization 

 Broyden mixing:
  rms(total) = 0.16056E-02    rms(broyden)= 0.16044E-02
  rms(prec ) = 0.30696E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0080
  4.5092  2.9166  2.4467  1.1451  0.9941  0.9941  1.0502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.30976912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49926914
  PAW double counting   =       588.02083826     -590.23915569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.84960704
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96772189 eV

  energy without entropy =      -13.96772189  energy(sigma->0) =      -13.96772189


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




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


    POTLOK:  cpu time      0.1085: real time      0.1085
    SETDIJ:  cpu time      0.0725: real time      0.0725
     EDDAV:  cpu time      0.0668: real time      0.0668
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0567: real time      0.0567
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      0.3111: real time      0.3111

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.7850656E-03  (-0.6626542E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7274504 magnetization 

 Broyden mixing:
  rms(total) = 0.14732E-02    rms(broyden)= 0.14730E-02
  rms(prec ) = 0.22411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1510
  5.5172  3.0879  2.5057  2.0313  1.1841  0.9829  0.9829  0.9165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.30214527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49835776
  PAW double counting   =       588.52951453     -590.74739484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.85754170
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96850695 eV

  energy without entropy =      -13.96850695  energy(sigma->0) =      -13.96850695


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




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


    POTLOK:  cpu time      0.1091: real time      0.1091
    SETDIJ:  cpu time      0.0724: real time      0.0724
     EDDAV:  cpu time      0.0602: real time      0.0603
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0559: real time      0.0559
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      0.3031: real time      0.3032

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4825727E-03  (-0.4744955E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7272257 magnetization 

 Broyden mixing:
  rms(total) = 0.55774E-03    rms(broyden)= 0.55753E-03
  rms(prec ) = 0.96736E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2702
  6.0629  3.7002  2.5906  2.3243  1.7094  1.1439  0.9682  0.9682  0.9643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.30797743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49821968
  PAW double counting   =       588.27747320     -590.49577786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.85162968
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96898952 eV

  energy without entropy =      -13.96898952  energy(sigma->0) =      -13.96898952


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




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


    POTLOK:  cpu time      0.1087: real time      0.1087
    SETDIJ:  cpu time      0.0725: real time      0.0725
     EDDAV:  cpu time      0.0598: real time      0.0598
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0561: real time      0.0565
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      0.3026: real time      0.3030

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1535876E-03  (-0.1803413E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273533 magnetization 

 Broyden mixing:
  rms(total) = 0.24943E-03    rms(broyden)= 0.24927E-03
  rms(prec ) = 0.37209E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2666
  6.2913  3.9709  2.9121  2.4359  1.8161  1.3017  0.9557  0.9557  0.9495  1.0776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27111281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49631335
  PAW double counting   =       588.10986426     -590.32766145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88724903
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96914311 eV

  energy without entropy =      -13.96914311  energy(sigma->0) =      -13.96914311


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




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


    POTLOK:  cpu time      0.1106: real time      0.1106
    SETDIJ:  cpu time      0.0721: real time      0.0721
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0560: real time      0.0560
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      0.3043: real time      0.3043

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2573916E-04  (-0.2156213E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273169 magnetization 

 Broyden mixing:
  rms(total) = 0.80669E-04    rms(broyden)= 0.80617E-04
  rms(prec ) = 0.12589E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2334
  6.3719  4.1162  2.8781  2.4583  2.1831  1.5281  1.1465  0.9573  0.9573  0.9853
  0.9853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27689301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49662405
  PAW double counting   =       588.06072318     -590.27866261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88166303
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96916885 eV

  energy without entropy =      -13.96916885  energy(sigma->0) =      -13.96916885


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




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


    POTLOK:  cpu time      0.1218: real time      0.1218
    SETDIJ:  cpu time      0.0860: real time      0.0860
     EDDAV:  cpu time      0.0834: real time      0.0835
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0738: real time      0.0738
    MIXING:  cpu time      0.0086: real time      0.0086
    --------------------------------------------
      LOOP:  cpu time      0.3737: real time      0.3738

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5607694E-05  (-0.3554763E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273066 magnetization 

 Broyden mixing:
  rms(total) = 0.78520E-04    rms(broyden)= 0.78459E-04
  rms(prec ) = 0.11464E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2633
  6.4344  4.4266  3.0924  2.6956  2.3916  1.9013  1.2578  1.1090  0.9607  0.9607
  0.9648  0.9648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27733106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49668208
  PAW double counting   =       588.09104946     -590.30906112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88121638
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96917446 eV

  energy without entropy =      -13.96917446  energy(sigma->0) =      -13.96917446


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




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


    POTLOK:  cpu time      0.1128: real time      0.1128
    SETDIJ:  cpu time      0.0721: real time      0.0721
     EDDAV:  cpu time      0.0597: real time      0.0597
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0557: real time      0.0561
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      0.3063: real time      0.3067

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1778165E-05  (-0.2142069E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273224 magnetization 

 Broyden mixing:
  rms(total) = 0.24937E-04    rms(broyden)= 0.24774E-04
  rms(prec ) = 0.41103E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2556
  6.4828  4.4802  3.4073  2.7271  2.4163  1.8485  1.8485  0.9608  0.9608  1.1185
  1.1185  0.9516  1.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27455261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49654077
  PAW double counting   =       588.09531704     -590.31328783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88389616
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96917624 eV

  energy without entropy =      -13.96917624  energy(sigma->0) =      -13.96917624


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




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


    POTLOK:  cpu time      0.1086: real time      0.1086
    SETDIJ:  cpu time      0.0724: real time      0.0724
     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      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      0.3025: real time      0.3025

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6379891E-06  (-0.3920391E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273162 magnetization 

 Broyden mixing:
  rms(total) = 0.17187E-04    rms(broyden)= 0.16984E-04
  rms(prec ) = 0.25993E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2364
  6.4782  4.5863  3.5830  2.6350  2.5719  2.2418  1.8884  1.2930  0.9641  0.9641
  0.9660  0.9660  1.0861  1.0861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27532039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49658875
  PAW double counting   =       588.09691255     -590.31489322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88316713
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96917688 eV

  energy without entropy =      -13.96917688  energy(sigma->0) =      -13.96917688


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




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


    POTLOK:  cpu time      0.1086: real time      0.1086
    SETDIJ:  cpu time      0.0720: real time      0.0720
     EDDAV:  cpu time      0.0598: real time      0.0598
       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      0.3023: real time      0.3023

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1929000E-06  (-0.1076064E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273201 magnetization 

 Broyden mixing:
  rms(total) = 0.83471E-05    rms(broyden)= 0.79245E-05
  rms(prec ) = 0.11265E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3143
  6.4906  4.9443  4.2470  3.1015  2.7203  2.4279  1.8456  1.8456  0.9599  0.9599
  1.0947  1.0947  0.9561  0.9561  1.0698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27455916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49655321
  PAW double counting   =       588.09553050     -590.31349374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88391044
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96917707 eV

  energy without entropy =      -13.96917707  energy(sigma->0) =      -13.96917707


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




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


    POTLOK:  cpu time      0.1089: real time      0.1090
    SETDIJ:  cpu time      0.0724: real time      0.0723
     EDDAV:  cpu time      0.0599: real time      0.0599
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0559: real time      0.0559
    MIXING:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      0.3030: real time      0.3032

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7752772E-07  (-0.3250094E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273190 magnetization 

 Broyden mixing:
  rms(total) = 0.34321E-05    rms(broyden)= 0.22336E-05
  rms(prec ) = 0.31750E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3459
  6.5074  5.6210  4.4261  3.3071  2.5577  2.5577  2.3513  1.8039  1.3991  0.9610
  0.9610  1.0757  1.0483  1.0483  0.9410  0.9670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27463980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49656104
  PAW double counting   =       588.09473831     -590.31270715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88383212
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96917715 eV

  energy without entropy =      -13.96917715  energy(sigma->0) =      -13.96917715


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




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


    POTLOK:  cpu time      0.1229: real time      0.1232
    SETDIJ:  cpu time      0.0810: real time      0.0810
     EDDAV:  cpu time      0.0697: real time      0.0697
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0584: real time      0.0584
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      0.3384: real time      0.3388

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.3674950E-07  (-0.5645973E-10)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273191 magnetization 

 Broyden mixing:
  rms(total) = 0.27632E-05    rms(broyden)= 0.92043E-06
  rms(prec ) = 0.12962E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3930
  6.5785  6.1832  4.5035  3.4997  2.9592  2.5028  2.4379  1.9252  1.9252  0.9607
  0.9607  1.1504  1.1042  1.0330  1.0330  0.9495  0.9738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27458925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49655984
  PAW double counting   =       588.09468724     -590.31265805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88387953
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96917718 eV

  energy without entropy =      -13.96917718  energy(sigma->0) =      -13.96917718


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




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


    POTLOK:  cpu time      0.1094: real time      0.1094
    SETDIJ:  cpu time      0.0724: real time      0.0724
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0557: real time      0.0558
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      0.3055: real time      0.3055

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9821008E-08  (-0.1281641E-10)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273191 magnetization 

 Broyden mixing:
  rms(total) = 0.26178E-05    rms(broyden)= 0.25495E-06
  rms(prec ) = 0.36139E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3881
  6.6071  6.3022  4.5146  3.6014  3.0140  2.6527  2.5545  2.3347  1.7932  1.5783
  0.9615  0.9615  1.0827  1.0827  0.9627  1.0012  0.9904  0.9904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27457157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49655888
  PAW double counting   =       588.09471447     -590.31268501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88389652
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96917719 eV

  energy without entropy =      -13.96917719  energy(sigma->0) =      -13.96917719


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




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


    POTLOK:  cpu time      0.1089: real time      0.1089
    SETDIJ:  cpu time      0.0721: real time      0.0721
     EDDAV:  cpu time      0.0672: real time      0.0672
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0558: real time      0.0558
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      0.3103: real time      0.3104

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.5406946E-09  ( 0.6394885E-13)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273191 magnetization 

 Broyden mixing:
  rms(total) = 0.26148E-05    rms(broyden)= 0.22272E-06
  rms(prec ) = 0.28949E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3399
  6.6274  6.3445  4.5129  3.6512  3.0491  2.6653  2.5616  2.3387  1.8369  1.8369
  0.9607  0.9607  1.0902  1.0902  1.0469  1.0158  1.0158  0.9428  0.9108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27456812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49655858
  PAW double counting   =       588.09477145     -590.31274181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88389985
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96917719 eV

  energy without entropy =      -13.96917719  energy(sigma->0) =      -13.96917719


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




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


    POTLOK:  cpu time      0.1088: real time      0.1091
    SETDIJ:  cpu time      0.0722: real time      0.0723
     EDDAV:  cpu time      0.0739: real time      0.0739
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0557: real time      0.0557
    MIXING:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      0.3171: real time      0.3176

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1219291E-09  ( 0.6288303E-12)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273191 magnetization 

 Broyden mixing:
  rms(total) = 0.26062E-05    rms(broyden)= 0.65822E-07
  rms(prec ) = 0.87436E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3168
  6.6374  6.3606  4.5167  3.7449  3.1297  2.7808  2.5013  2.1762  1.9396  1.9396
  1.4948  1.1106  1.1106  0.9613  0.9613  0.9560  0.9560  1.0157  1.0212  1.0212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27456625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49655851
  PAW double counting   =       588.09477159     -590.31274194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88390167
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96917719 eV

  energy without entropy =      -13.96917719  energy(sigma->0) =      -13.96917719


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




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


    POTLOK:  cpu time      0.1087: real time      0.1087
    SETDIJ:  cpu time      0.0725: real time      0.0725
     EDDAV:  cpu time      0.0668: real time      0.0668
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0559: real time      0.0559
    MIXING:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      0.3104: real time      0.3104

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.1050466E-09  ( 0.6554757E-12)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273191 magnetization 

 Broyden mixing:
  rms(total) = 0.26054E-05    rms(broyden)= 0.21956E-07
  rms(prec ) = 0.29248E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3100
  6.6391  6.3696  4.5249  3.7740  3.2347  2.7501  2.4721  2.4721  2.4436  1.7743
  1.7743  1.1730  1.1730  0.9609  0.9609  1.0613  1.0613  0.9928  0.9928  0.9525
  0.9525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27456498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49655845
  PAW double counting   =       588.09477321     -590.31274357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88390288
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96917719 eV

  energy without entropy =      -13.96917719  energy(sigma->0) =      -13.96917719


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




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


    POTLOK:  cpu time      0.1091: real time      0.1091
    SETDIJ:  cpu time      0.0723: real time      0.0723
     EDDAV:  cpu time      0.0618: real time      0.0618
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0577: real time      0.0577
    MIXING:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time      0.3075: real time      0.3076

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1524540E-09  ( 0.1495692E-11)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273191 magnetization 

 Broyden mixing:
  rms(total) = 0.26054E-05    rms(broyden)= 0.10031E-07
  rms(prec ) = 0.13957E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2825
  6.6396  6.3686  4.5276  3.8628  3.3565  2.8495  2.7051  2.4567  2.1301  1.8714
  1.8714  1.4386  0.9612  0.9612  1.1061  1.1061  1.0252  1.0252  1.0657  0.9483
  0.9693  0.9693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27456521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49655847
  PAW double counting   =       588.09476357     -590.31273392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88390265
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96917719 eV

  energy without entropy =      -13.96917719  energy(sigma->0) =      -13.96917719


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




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


    POTLOK:  cpu time      0.1085: real time      0.1085
    SETDIJ:  cpu time      0.0718: real time      0.0721
     EDDAV:  cpu time      0.0743: real time      0.0743
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2548: real time      0.2552

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.1011813E-10  ( 0.1678657E-11)
 number of electron       8.0000000 magnetization 
 augmentation part        0.7273191 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.43799080
  Ewald energy   TEWEN  =        36.13475452
  -Hartree energ DENC   =      -429.27456498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49655845
  PAW double counting   =       588.09476171     -590.31273206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.88390288
  atomic energy  EATOM  =       457.33795725
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.96917719 eV

  energy without entropy =      -13.96917719  energy(sigma->0) =      -13.96917719


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -80.3998       2 -44.9207       3 -45.9536
 
 
 
 E-fermi :  -6.7999     XC(G=0):  -0.9836     alpha+bet : -0.2541

 val. band max:       -7.1273463767   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9423314257   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1850149511
 Fermi energy:        -6.7998723907

 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      -7.1273      2.00000
      5      -0.9423      0.00000
      6       1.2147      0.00000
      7       1.3592      0.00000
      8       1.7392      0.00000
      9       1.7657      0.00000
     10       1.9708      0.00000
     11       2.0478      0.00000
     12       3.2523      0.00000
     13       3.7316      0.00000
     14       3.8576      0.00000
     15       3.8870      0.00000
     16       3.9799      0.00000
     17       4.1027      0.00000
     18       4.2401      0.00000
     19       4.3400      0.00000
     20       4.3541      0.00000
     21       4.3856      0.00000
     22       4.3900      0.00000
     23       4.5824      0.00000
     24       5.9855      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      0.0091: real time      0.0091
    FORNL :  cpu time      0.2834: real time      0.2834
    STRESS:  cpu time      0.9501: real time      0.9507
    FORCOR:  cpu time      0.1159: real time      0.1159
    FORHAR:  cpu time      0.0306: real time      0.0306
    MIXING:  cpu time      0.0073: real time      0.0073
    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   155.77061   132.03141   141.47255     0.23249     0.14389     0.31928
  E(xc)     -36.36076   -36.91526   -36.68930     0.00567     0.00358     0.00576
  Local    -310.82597  -187.44175  -235.39801    -1.19836    -0.72493     0.14303
  n-local   -32.11286   -31.80079   -32.27675     0.00136    -0.00451     0.29591
  augment     5.68803     8.40442     7.18992    -0.02667    -0.01853     0.03629
  Kinetic   132.76692   170.04390   155.08502    -0.38257    -0.23827    -0.50850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.96114    -0.04402     2.16292     0.01403     0.01810    -1.69464
  in kB      12.39540    -0.13775     6.76832     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   -.470E-08 -.367E-08 -.179E-06
   -.778E+02 -.153E+01 -.478E+02   0.867E+02 0.171E+01 0.537E+02   -.800E+01 -.155E+00 -.480E+01   -.326E-08 -.632E-09 -.164E-07
   0.837E+02 0.632E-01 -.500E+02   -.980E+02 -.629E-01 0.593E+02   0.981E+01 0.855E-02 -.579E+01   0.837E-09 -.564E-09 -.181E-07
 -----------------------------------------------------------------------------------------------
   0.969E-01 -.577E+00 -.370E+02   -.142E-13 -.833E-16 0.711E-14   -.969E-01 0.577E+00 0.370E+02   -.712E-08 -.487E-08 -.214E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.00000      4.00000      4.00000         3.598635     -0.035394     -4.592022
      4.78400      4.01600      4.52000         0.878323      0.026562      1.128677
      3.25600      4.00000      4.48000        -4.476959      0.008831      3.463345
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.96917719 eV

  energy  without entropy=      -13.96917719  energy(sigma->0) =      -13.96917719
 


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


    POTLOK:  cpu time      0.2251: real time      0.2252


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


     LOOP+:  cpu time      9.6813: real time      9.8361
    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):       11.157
                            User time (sec):       10.360
                          System time (sec):        0.797
                         Elapsed time (sec):       12.982
  
                   Maximum memory used (kb):      349544.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        86898
                          Major page faults:            2
                 Voluntary context switches:         1158
