 vasp.6.6.1 17Jul2026 (build Oct 20 2026 13:43:16) complex                      
  
 executed on             LinuxIFC date 2026.10.20  14:02:42
 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 = si-native-scan
   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
   METAGGA = SCAN
   LMIXTAU = .TRUE.

 POTCAR:    PAW_PBE Si 05Jan2001                  
 -----------------------------------------------------------------------------
|                                                                             |
|           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 Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 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 =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> 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 Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0003 (will be added to EATOM!!)
 
 
 POSCAR: Libxc validation si
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for SCAN
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.32   2 2.34   2 2.35   2 2.39
   2  0.263  0.246  0.254-   1 2.32   1 2.34   1 2.35   1 2.39
 

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 :      39.9280

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.715000000  2.742000000    -0.182912893  0.184612827  0.181902325
     2.700000000  0.000000000  2.715000000     0.184731916 -0.186448756  0.184612827
     2.715000000  2.690000000  0.000000000     0.184612827  0.185418652 -0.183592867

  length of vectors
     3.858728936  3.828997911  3.821953035     0.317218345  0.320890815  0.319637784

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.263000000  0.246000000  0.254000000

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

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

 
 
 KPOINTS: Validation mesh                         

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.091456447  0.092306414  0.090951162     0.500000000 -0.000000000  0.000000000
     0.092365958 -0.093224378  0.092306414     0.000000000  0.500000000  0.000000000
     0.092306414  0.092709326 -0.091796433     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.158609172  0.160445408  0.159818892

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.091456  0.092306  0.090951      1.000000
  0.092366 -0.093224  0.092306      1.000000
  0.000910 -0.000918  0.183258      1.000000
  0.092306  0.092709 -0.091796      1.000000
  0.000850  0.185016 -0.000845      1.000000
  0.184672 -0.000515  0.000510      1.000000
  0.093216  0.091791  0.091461      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  32768
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 219688
   dimension x,y,z NGX =    32 NGY =   32 NGZ =   32
   dimension x,y,z NGXF=    64 NGYF=   64 NGZF=   64
   support grid    NGXF=   128 NGYF=  128 NGZF=  128
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  13.79, 13.89, 13.92 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  27.57, 27.79, 27.84 a.u.

 SYSTEM =  si-native-scan                          
 POSCAR =  Libxc validation si                     

 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.   7.71  7.65  7.63*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-09   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = 0.1E-08   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =     -1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.340E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   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.               =      19.96       134.72
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.957956  1.810274 12.485790  0.917680
  Thomas-Fermi vector in A             =   2.087020
 
 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         =      T    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:
   METAGGA = SCAN    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:
   SCAN:
     P1 =  0.000000E+00
     P2 =  0.000000E+00
     P3 =  0.000000E+00
 
 Accuracy and mixing parameters for tau-dependent meta-GGA functionals:
   LMAXTAU = 6
   LMIXTAU = T
 
 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 :       39.93
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.742000000    -0.182912893  0.184612827  0.181902325
     2.700000000  0.000000000  2.715000000     0.184731916 -0.186448756  0.184612827
     2.715000000  2.690000000  0.000000000     0.184612827  0.185418652 -0.183592867

  length of vectors
     3.858728936  3.828997911  3.821953035     0.317218345  0.320890815  0.319637784


 
 k-points in units of 2pi/SCALE and weight: Validation mesh                         
   0.00000000  0.00000000  0.00000000       0.125
  -0.09145645  0.09230641  0.09095116       0.125
   0.09236596 -0.09322438  0.09230641       0.125
   0.00090951 -0.00091796  0.18325758       0.125
   0.09230641  0.09270933 -0.09179643       0.125
   0.00084997  0.18501574 -0.00084527       0.125
   0.18467237 -0.00051505  0.00050998       0.125
   0.09321593  0.09179136  0.09146114       0.125
 
 k-points in reciprocal lattice and weights: Validation mesh                         
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.125
   0.00000000  0.50000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.125
   0.00000000  0.00000000  0.50000000       0.125
   0.50000000  0.00000000  0.50000000       0.125
   0.00000000  0.50000000  0.50000000       0.125
   0.50000000  0.50000000  0.50000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.26300000  0.24600000  0.25400000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.35381000  1.39730500  1.38903600
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1363
 k-point     2 :   0.5000 0.0000 0.0000  plane waves:    1340
 k-point     3 :   0.0000 0.5000 0.0000  plane waves:    1340
 k-point     4 :   0.5000 0.5000 0.0000  plane waves:    1332
 k-point     5 :   0.0000 0.0000 0.5000  plane waves:    1338
 k-point     6 :   0.5000 0.0000 0.5000  plane waves:    1322
 k-point     7 :   0.0000 0.5000 0.5000  plane waves:    1326
 k-point     8 :   0.5000 0.5000 0.5000  plane waves:    1342

 maximum and minimum number of plane-waves per node :      1363     1322

 maximum number of plane-waves:      1363
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -8   IYMIN=   -8   IZMIN=   -8


 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    40521. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        744. kBytes
   fftplans                                :       4990. kBytes
   grid                                    :       4250. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        531. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 64   NGY  = 64   NGZ  = 64)
  gives a total of   3375 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        26624 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.519
 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      0.0478: real time      0.0478
    SETDIJ:  cpu time      0.1309: real time      0.1309
     EDDAV:  cpu time      0.1304: real time      0.1305
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.3095: real time      0.3096

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.3056138E+01  (-0.3068980E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -10.96046137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.24634366
  PAW double counting   =       166.74215554     -146.61999968
  entropy T*S    EENTRO =        -0.00704713
  eigenvalues    EBANDS =        23.38776302
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.05613835 eV

  energy without entropy =        3.06318547  energy(sigma->0) =        3.05966191


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




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


     EDDAV:  cpu time      0.1654: real time      0.1766
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1766

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.2122638E+02  (-0.2029520E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -10.96046137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.24634366
  PAW double counting   =       166.74215554     -146.61999968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.15433353
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.17024402 eV

  energy without entropy =      -18.17024402  energy(sigma->0) =      -18.17024402


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




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


     EDDAV:  cpu time      0.1478: real time      0.1478
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1480: real time      0.1480

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5447150E+00  (-0.5402672E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -10.96046137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.24634366
  PAW double counting   =       166.74215554     -146.61999968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.60961857
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.71495898 eV

  energy without entropy =      -18.71495898  energy(sigma->0) =      -18.71495898


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




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


     EDDAV:  cpu time      0.1313: real time      0.1313
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1312: real time      0.1312

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2004168E-02  (-0.2004055E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -10.96046137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.24634366
  PAW double counting   =       166.74215554     -146.61999968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.60761441
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.71696315 eV

  energy without entropy =      -18.71696315  energy(sigma->0) =      -18.71696315


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




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


     EDDAV:  cpu time      0.1476: real time      0.1476
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0291: real time      0.0291
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1775: real time      0.1775

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.7653678E-05  (-0.7653641E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4310865 magnetization 

 Broyden mixing:
  rms(total) = 0.67811E+00    rms(broyden)= 0.83152E+00
  rms(prec ) = 0.13008E+01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -10.96046137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -10.24634366
  PAW double counting   =       166.74215554     -146.61999968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.60760675
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.71697080 eV

  energy without entropy =      -18.71697080  energy(sigma->0) =      -18.71697080


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




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


    POTLOK:  cpu time      0.0415: real time      0.0415
    SETDIJ:  cpu time      0.1269: real time      0.1269
     EDDAV:  cpu time      0.1269: real time      0.1269
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0212: real time      0.0212
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.3177: real time      0.3177

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1190920E+01  (-0.1616654E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4201469 magnetization 

 Broyden mixing:
  rms(total) = 0.45536E+00    rms(broyden)= 0.48310E+00
  rms(prec ) = 0.83581E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8273
  0.8273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -13.12443207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.91671903
  PAW double counting   =       474.90623790     -454.91750539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.76629594
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.52605103 eV

  energy without entropy =      -17.52605103  energy(sigma->0) =      -17.52605103


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




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


    POTLOK:  cpu time      0.0408: real time      0.0408
    SETDIJ:  cpu time      0.1241: real time      0.1244
     EDDAV:  cpu time      0.1273: real time      0.1273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0217: real time      0.0217
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.3150: real time      0.3154

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4580601E+00  (-0.2786003E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4067635 magnetization 

 Broyden mixing:
  rms(total) = 0.45292E-01    rms(broyden)= 0.43826E+00
  rms(prec ) = 0.12866E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5589
  0.7472  2.3706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.73656735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.86018532
  PAW double counting   =      1551.49447911    -1531.69782935
  entropy T*S    EENTRO =        -0.00332145
  eigenvalues    EBANDS =         8.05924160
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.98411115 eV

  energy without entropy =      -17.98078970  energy(sigma->0) =      -17.98245042


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




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


    POTLOK:  cpu time      0.0407: real time      0.0407
    SETDIJ:  cpu time      0.1244: real time      0.1244
     EDDAV:  cpu time      0.1235: real time      0.1235
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0211: real time      0.0211
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.3108: real time      0.3108

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.5501295E+00  (-0.1114866E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4062476 magnetization 

 Broyden mixing:
  rms(total) = 0.56675E-01    rms(broyden)= 0.24590E+00
  rms(prec ) = 0.86352E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3971
  2.7416  0.7826  0.6672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -16.98191200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.18288039
  PAW double counting   =      1398.56465905    -1378.72545237
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =         8.13153241
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.43398168 eV

  energy without entropy =      -17.43398168  energy(sigma->0) =      -17.43398168


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




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


    POTLOK:  cpu time      0.0412: real time      0.0412
    SETDIJ:  cpu time      0.1246: real time      0.1247
     EDDAV:  cpu time      0.1266: real time      0.1266
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0209: real time      0.0209
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.3144: real time      0.3144

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1135780E-01  (-0.4503260E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4059741 magnetization 

 Broyden mixing:
  rms(total) = 0.17001E-01    rms(broyden)= 0.73124E-01
  rms(prec ) = 0.32730E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4109
  2.7793  1.4224  0.7833  0.6586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17677646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.14908190
  PAW double counting   =      1494.65253485    -1474.80585336
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =         8.29648141
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.42262388 eV

  energy without entropy =      -17.42262386  energy(sigma->0) =      -17.42262387


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




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


    POTLOK:  cpu time      0.0408: real time      0.0408
    SETDIJ:  cpu time      0.1248: real time      0.1248
     EDDAV:  cpu time      0.1294: real time      0.1298
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0209: real time      0.0209
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.3169: real time      0.3173

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2773171E-01  (-0.4588621E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4058491 magnetization 

 Broyden mixing:
  rms(total) = 0.66685E-02    rms(broyden)= 0.68047E-01
  rms(prec ) = 0.13088E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3197
  2.7577  1.6461  0.7898  0.7409  0.6639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.24728397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.09030777
  PAW double counting   =      1510.68956402    -1490.84177156
  entropy T*S    EENTRO =        -0.00000059
  eigenvalues    EBANDS =         8.27937267
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45035559 eV

  energy without entropy =      -17.45035500  energy(sigma->0) =      -17.45035529


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




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


    POTLOK:  cpu time      0.0407: real time      0.0407
    SETDIJ:  cpu time      0.1261: real time      0.1261
     EDDAV:  cpu time      0.1325: real time      0.1325
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0266: real time      0.0266
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.3272: real time      0.3272

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.6388305E-04  (-0.4056233E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055759 magnetization 

 Broyden mixing:
  rms(total) = 0.79865E-02    rms(broyden)= 0.26966E-01
  rms(prec ) = 0.13748E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4171
  2.7373  1.9899  1.6602  0.7865  0.6718  0.6566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.19847637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.05544341
  PAW double counting   =      1504.19526392    -1484.34254164
  entropy T*S    EENTRO =        -0.00000023
  eigenvalues    EBANDS =         8.19083440
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45029171 eV

  energy without entropy =      -17.45029148  energy(sigma->0) =      -17.45029159


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




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


    POTLOK:  cpu time      0.0413: real time      0.0413
    SETDIJ:  cpu time      0.1265: real time      0.1265
     EDDAV:  cpu time      0.1286: real time      0.1286
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0211: real time      0.0211
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.3186: real time      0.3187

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.7999881E-05  (-0.4187760E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4056940 magnetization 

 Broyden mixing:
  rms(total) = 0.14223E-02    rms(broyden)= 0.14057E-01
  rms(prec ) = 0.35056E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4580
  2.9666  2.5029  1.5355  1.0944  0.7875  0.6727  0.6467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.23615843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.04832617
  PAW double counting   =      1520.55913267    -1500.70527820
  entropy T*S    EENTRO =        -0.00000047
  eigenvalues    EBANDS =         8.22025927
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45029971 eV

  energy without entropy =      -17.45029924  energy(sigma->0) =      -17.45029947


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




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


    POTLOK:  cpu time      0.0406: real time      0.0406
    SETDIJ:  cpu time      0.1246: real time      0.1247
     EDDAV:  cpu time      0.1386: real time      0.1389
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0210: real time      0.0210
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.3260: real time      0.3264

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5506694E-03  (-0.9653884E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055554 magnetization 

 Broyden mixing:
  rms(total) = 0.66424E-03    rms(broyden)= 0.32662E-02
  rms(prec ) = 0.10717E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3420
  2.9703  2.5081  1.6453  0.9765  0.7906  0.6596  0.6369  0.5484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25087438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03623090
  PAW double counting   =      1521.10340826    -1501.25094501
  entropy T*S    EENTRO =        -0.00000057
  eigenvalues    EBANDS =         8.22372060
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45085038 eV

  energy without entropy =      -17.45084981  energy(sigma->0) =      -17.45085009


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




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


    POTLOK:  cpu time      0.0407: real time      0.0407
    SETDIJ:  cpu time      0.1245: real time      0.1245
     EDDAV:  cpu time      0.1375: real time      0.1375
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0269: real time      0.0269
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.3309: real time      0.3309

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.2561815E-04  (-0.4944261E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055400 magnetization 

 Broyden mixing:
  rms(total) = 0.47661E-03    rms(broyden)= 0.20243E-02
  rms(prec ) = 0.78554E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3338
  3.0236  2.4904  1.6747  0.9998  0.9998  0.7875  0.6916  0.6916  0.6454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25224267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03031066
  PAW double counting   =      1520.80017938    -1500.94785970
  entropy T*S    EENTRO =        -0.00000059
  eigenvalues    EBANDS =         8.21933788
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082476 eV

  energy without entropy =      -17.45082417  energy(sigma->0) =      -17.45082446


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




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


    POTLOK:  cpu time      0.0412: real time      0.0412
    SETDIJ:  cpu time      0.1268: real time      0.1268
     EDDAV:  cpu time      0.1412: real time      0.1413
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0273: real time      0.0273
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.3378: real time      0.3379

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.4834976E-05  (-0.1616644E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055678 magnetization 

 Broyden mixing:
  rms(total) = 0.18636E-03    rms(broyden)= 0.24169E-02
  rms(prec ) = 0.36325E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4435
  3.1027  2.6451  2.0276  2.0276  0.9310  0.9310  0.7808  0.6948  0.6586  0.6361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.24955965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03793042
  PAW double counting   =      1520.21708252    -1500.36477822
  entropy T*S    EENTRO =        -0.00000057
  eigenvalues    EBANDS =         8.22429481
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45081992 eV

  energy without entropy =      -17.45081935  energy(sigma->0) =      -17.45081964


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




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


    POTLOK:  cpu time      0.0415: real time      0.0415
    SETDIJ:  cpu time      0.1266: real time      0.1266
     EDDAV:  cpu time      0.1303: real time      0.1307
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0212: real time      0.0212
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.3208: real time      0.3213

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1261351E-04  (-0.7811570E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055363 magnetization 

 Broyden mixing:
  rms(total) = 0.12461E-03    rms(broyden)= 0.58311E-03
  rms(prec ) = 0.19029E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4034
  3.2061  2.6977  2.0834  2.0834  0.9357  0.9357  0.7782  0.7037  0.7037  0.6696
  0.6394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25118289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.02975093
  PAW double counting   =      1520.58748049    -1500.73525843
  entropy T*S    EENTRO =        -0.00000055
  eigenvalues    EBANDS =         8.21780817
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45083254 eV

  energy without entropy =      -17.45083198  energy(sigma->0) =      -17.45083226


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




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


    POTLOK:  cpu time      0.0407: real time      0.0407
    SETDIJ:  cpu time      0.1253: real time      0.1253
     EDDAV:  cpu time      0.1352: real time      0.1352
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0209: real time      0.0209
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.3234: real time      0.3234

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.2554895E-05  (-0.1027695E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055424 magnetization 

 Broyden mixing:
  rms(total) = 0.60915E-04    rms(broyden)= 0.16364E-03
  rms(prec ) = 0.90865E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3977
  3.2422  2.6923  2.1710  2.1710  1.0993  1.0993  0.8280  0.7538  0.7159  0.7159
  0.6532  0.6305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25106249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03088498
  PAW double counting   =      1520.68069901    -1500.82844712
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =         8.21879455
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082998 eV

  energy without entropy =      -17.45082942  energy(sigma->0) =      -17.45082970


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




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


    POTLOK:  cpu time      0.0411: real time      0.0411
    SETDIJ:  cpu time      0.1247: real time      0.1247
     EDDAV:  cpu time      0.1367: real time      0.1368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0208: real time      0.0208
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.3245: real time      0.3246

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.6478738E-06  (-0.1958423E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055468 magnetization 

 Broyden mixing:
  rms(total) = 0.44255E-04    rms(broyden)= 0.23186E-03
  rms(prec ) = 0.64118E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4011
  3.2549  2.7405  2.2601  2.2601  1.6241  0.9386  0.9386  0.7764  0.7459  0.7459
  0.6769  0.6415  0.6104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25083208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03224525
  PAW double counting   =      1520.66099811    -1500.80874484
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =         8.21992368
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082933 eV

  energy without entropy =      -17.45082877  energy(sigma->0) =      -17.45082905


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




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


    POTLOK:  cpu time      0.0410: real time      0.0410
    SETDIJ:  cpu time      0.1256: real time      0.1257
     EDDAV:  cpu time      0.1345: real time      0.1349
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0209: real time      0.0209
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.3234: real time      0.3238

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.3676405E-08  (-0.1137684E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055458 magnetization 

 Broyden mixing:
  rms(total) = 0.20242E-04    rms(broyden)= 0.68197E-04
  rms(prec ) = 0.33061E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4081
  3.4148  2.6818  2.5101  2.0783  2.0783  1.0052  1.0052  0.7715  0.7715  0.7812
  0.7233  0.6598  0.6400  0.5931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25095728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03198510
  PAW double counting   =      1520.73084659    -1500.87859662
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =         8.21979203
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082933 eV

  energy without entropy =      -17.45082877  energy(sigma->0) =      -17.45082905


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




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


    POTLOK:  cpu time      0.0408: real time      0.0408
    SETDIJ:  cpu time      0.1252: real time      0.1252
     EDDAV:  cpu time      0.1384: real time      0.1384
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0261: real time      0.0261
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.3318: real time      0.3318

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.2903107E-07  (-0.3287702E-08)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055463 magnetization 

 Broyden mixing:
  rms(total) = 0.77807E-05    rms(broyden)= 0.29857E-04
  rms(prec ) = 0.12760E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3781
  3.4436  2.6277  2.6277  2.0807  2.0807  1.0368  1.0368  0.8096  0.8096  0.7576
  0.7576  0.7262  0.6675  0.6350  0.5739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25103026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03218668
  PAW double counting   =      1520.75612542    -1500.90387373
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =         8.22006490
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082930 eV

  energy without entropy =      -17.45082874  energy(sigma->0) =      -17.45082902


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




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


    POTLOK:  cpu time      0.0414: real time      0.0414
    SETDIJ:  cpu time      0.1273: real time      0.1273
     EDDAV:  cpu time      0.1422: real time      0.1423
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0209: real time      0.0209
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.3330: real time      0.3331

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.2379466E-08  (-0.3254321E-09)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055460 magnetization 

 Broyden mixing:
  rms(total) = 0.72854E-05    rms(broyden)= 0.16542E-04
  rms(prec ) = 0.11383E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4456
  3.4165  2.6448  2.5206  2.5206  2.1231  2.1231  1.0051  1.0051  0.9705  0.7831
  0.7321  0.7321  0.5740  0.6807  0.6633  0.6346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25103661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03209690
  PAW double counting   =      1520.75473141    -1500.90247974
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =         8.21998149
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082930 eV

  energy without entropy =      -17.45082874  energy(sigma->0) =      -17.45082902


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




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


    POTLOK:  cpu time      0.0408: real time      0.0408
    SETDIJ:  cpu time      0.1261: real time      0.1261
     EDDAV:  cpu time      0.1368: real time      0.1372
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0206: real time      0.0207
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.3257: real time      0.3261

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1678018E-09  (-0.6344131E-09)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055462 magnetization 

 Broyden mixing:
  rms(total) = 0.14178E-05    rms(broyden)= 0.11126E-04
  rms(prec ) = 0.26106E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4260
  3.4675  2.6456  2.6456  2.4571  2.1943  2.1943  1.0546  1.0149  1.0149  0.7893
  0.7515  0.7515  0.7359  0.6752  0.6379  0.6379  0.5734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25106887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03213199
  PAW double counting   =      1520.76900491    -1500.91675195
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =         8.22004755
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082930 eV

  energy without entropy =      -17.45082874  energy(sigma->0) =      -17.45082902


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




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


    POTLOK:  cpu time      0.0407: real time      0.0407
    SETDIJ:  cpu time      0.1252: real time      0.1252
     EDDAV:  cpu time      0.1420: real time      0.1420
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0282: real time      0.0282
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      0.3390: real time      0.3390

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.3250761E-08  (-0.2062573E-10)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055461 magnetization 

 Broyden mixing:
  rms(total) = 0.10274E-05    rms(broyden)= 0.35043E-05
  rms(prec ) = 0.10823E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3997
  3.4910  2.7675  2.7675  2.2583  2.1470  2.1470  1.2061  0.9955  0.9955  0.9776
  0.7863  0.7376  0.7376  0.6920  0.5680  0.6637  0.6333  0.6235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25107819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03212211
  PAW double counting   =      1520.77077729    -1500.91852485
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =         8.22004751
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082930 eV

  energy without entropy =      -17.45082874  energy(sigma->0) =      -17.45082902


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




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


    POTLOK:  cpu time      0.0421: real time      0.0421
    SETDIJ:  cpu time      0.1301: real time      0.1301
     EDDAV:  cpu time      0.1328: real time      0.1329
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0270: real time      0.0270
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.3335: real time      0.3336

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2046363E-09  (-0.7275959E-11)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055461 magnetization 

 Broyden mixing:
  rms(total) = 0.83110E-06    rms(broyden)= 0.14519E-05
  rms(prec ) = 0.73664E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3967
  3.4847  2.7730  2.7730  2.2295  2.2295  2.2324  1.5171  1.0256  1.0256  0.9162
  0.9162  0.7772  0.7334  0.7334  0.7000  0.5681  0.6560  0.6412  0.6058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25107803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03210747
  PAW double counting   =      1520.77051787    -1500.91826530
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =         8.22003259
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082930 eV

  energy without entropy =      -17.45082874  energy(sigma->0) =      -17.45082902


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




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


    POTLOK:  cpu time      0.0413: real time      0.0413
    SETDIJ:  cpu time      0.1267: real time      0.1268
     EDDAV:  cpu time      0.1118: real time      0.1121
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0207: real time      0.0207
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.3019: real time      0.3024

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.3085461E-09  (-0.6023515E-12)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055461 magnetization 

 Broyden mixing:
  rms(total) = 0.75494E-06    rms(broyden)= 0.99317E-06
  rms(prec ) = 0.28186E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4167
  3.4463  2.7749  2.7749  2.3008  2.3008  2.3168  1.4506  1.4506  1.3235  0.9880
  0.9880  0.8297  0.7868  0.7310  0.7310  0.6826  0.6589  0.6384  0.5672  0.5926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25107911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03210907
  PAW double counting   =      1520.77095342    -1500.91870074
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =         8.22003515
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082930 eV

  energy without entropy =      -17.45082874  energy(sigma->0) =      -17.45082902


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




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


    POTLOK:  cpu time      0.0407: real time      0.0407
    SETDIJ:  cpu time      0.1254: real time      0.1254
     EDDAV:  cpu time      0.1079: real time      0.1079
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0207: real time      0.0207
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.2962: real time      0.2962

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.3099103E-09  (-0.3058667E-12)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055461 magnetization 

 Broyden mixing:
  rms(total) = 0.73595E-06    rms(broyden)= 0.33430E-06
  rms(prec ) = 0.11708E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4214
  3.4607  2.8023  2.8023  2.4232  2.3532  2.3532  1.9092  1.6225  1.1306  0.9869
  0.9869  0.9685  0.7848  0.7390  0.7390  0.7027  0.6617  0.6454  0.6310  0.5663
  0.5804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25107976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03210547
  PAW double counting   =      1520.77106305    -1500.91881041
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =         8.22003224
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082930 eV

  energy without entropy =      -17.45082874  energy(sigma->0) =      -17.45082902


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




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


    POTLOK:  cpu time      0.0409: real time      0.0409
    SETDIJ:  cpu time      0.1245: real time      0.1245
     EDDAV:  cpu time      0.1117: real time      0.1117
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0205: real time      0.0205
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.2992: real time      0.2992

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.1387889E-08  (-0.7044376E-13)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055461 magnetization 

 Broyden mixing:
  rms(total) = 0.73499E-06    rms(broyden)= 0.63190E-07
  rms(prec ) = 0.38233E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3992
  3.4651  2.8422  2.6935  2.6935  2.3142  2.2291  2.2291  1.3563  1.2535  1.0017
  1.0017  0.9281  0.7377  0.7377  0.7903  0.7626  0.6826  0.6567  0.6432  0.6189
  0.5681  0.5768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25107940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03210599
  PAW double counting   =      1520.77103065    -1500.91877797
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =         8.22003236
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082930 eV

  energy without entropy =      -17.45082874  energy(sigma->0) =      -17.45082902


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




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


    POTLOK:  cpu time      0.0407: real time      0.0407
    SETDIJ:  cpu time      0.1251: real time      0.1251
     EDDAV:  cpu time      0.1041: real time      0.1042
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2702: real time      0.2703

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.3637979E-10  (-0.1533216E-12)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4055461 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.25107933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.03210637
  PAW double counting   =      1520.77100976    -1500.91875708
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =         8.22003267
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.45082930 eV

  energy without entropy =      -17.45082874  energy(sigma->0) =      -17.45082902


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -85.7024       2 -85.7028
 
 
 
 E-fermi :   6.4079     XC(G=0):  -9.6960     alpha+bet :-12.0139

 val. band max:        6.2542639249   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5614594253   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.3071955004
 Fermi energy:         6.4078614641

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5024      2.00000
      2       5.6857      2.00000
      3       6.0053      2.00000
      4       6.2543      1.99999
      5       8.5684      0.00000
      6       8.7385      0.00000
      7       8.7991      0.00000
      8      10.0427      0.00000
      9      14.0038      0.00000
     10      14.1714      0.00000
     11      14.3057      0.00000
     12      17.4737      0.00000
     13      17.7801      0.00000
     14      17.9179      0.00000
     15      21.6911      0.00000
     16      30.1294      0.00000
     17      30.2272      0.00000
     18      30.5654      0.00000
     19      31.7851      0.00000
     20      31.9366      0.00000
     21      33.0275      0.00000
     22      33.2138      0.00000
     23      33.4579      0.00000
     24      36.2670      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0151      2.00000
      2      -1.4630      2.00000
      3       4.6967      2.00000
      4       4.9206      2.00000
      5       7.9609      0.00000
      6       9.4653      0.00000
      7       9.7456      0.00000
      8      14.1004      0.00000
      9      16.7508      0.00000
     10      16.9211      0.00000
     11      17.6208      0.00000
     12      17.8288      0.00000
     13      18.1403      0.00000
     14      20.1584      0.00000
     15      26.0660      0.00000
     16      26.7916      0.00000
     17      28.3178      0.00000
     18      28.6703      0.00000
     19      28.7072      0.00000
     20      28.9286      0.00000
     21      32.4087      0.00000
     22      34.1023      0.00000
     23      34.1379      0.00000
     24      35.0259      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0120      2.00000
      2      -1.2467      2.00000
      3       4.4560      2.00000
      4       4.8792      2.00000
      5       7.7146      0.00000
      6       9.3082      0.00000
      7       9.6015      0.00000
      8      13.8872      0.00000
      9      17.0721      0.00000
     10      17.1196      0.00000
     11      17.8654      0.00000
     12      18.0482      0.00000
     13      18.2340      0.00000
     14      20.0364      0.00000
     15      26.5070      0.00000
     16      27.0550      0.00000
     17      28.6779      0.00000
     18      28.8301      0.00000
     19      29.1801      0.00000
     20      29.2005      0.00000
     21      32.5887      0.00000
     22      33.5099      0.00000
     23      33.8138      0.00000
     24      34.6879      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.2463      2.00000
      2      -2.0949      2.00000
      3       2.9579      2.00000
      4       3.0736      2.00000
      5       6.7365      0.00000
      6       6.8853      0.00000
      7      16.8097      0.00000
      8      16.8595      0.00000
      9      17.3846      0.00000
     10      17.4039      0.00000
     11      19.0991      0.00000
     12      19.3354      0.00000
     13      19.7992      0.00000
     14      20.0431      0.00000
     15      25.4191      0.00000
     16      25.4898      0.00000
     17      26.5264      0.00000
     18      26.5630      0.00000
     19      26.9224      0.00000
     20      27.1458      0.00000
     21      28.4335      0.00000
     22      28.4688      0.00000
     23      32.9211      0.00000
     24      33.2612      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.0009      2.00000
      2      -1.3480      2.00000
      3       4.5917      2.00000
      4       4.8535      2.00000
      5       7.8073      0.00000
      6       9.3232      0.00000
      7       9.7098      0.00000
      8      13.9691      0.00000
      9      16.8550      0.00000
     10      17.0886      0.00000
     11      17.5836      0.00000
     12      18.0398      0.00000
     13      18.2980      0.00000
     14      20.1332      0.00000
     15      26.3415      0.00000
     16      26.9746      0.00000
     17      28.3759      0.00000
     18      28.8881      0.00000
     19      28.9782      0.00000
     20      29.1943      0.00000
     21      32.5412      0.00000
     22      33.6928      0.00000
     23      33.9868      0.00000
     24      34.7815      0.00000

 k-point     6 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.2316      2.00000
      2      -1.9849      2.00000
      3       2.8093      2.00000
      4       3.0662      2.00000
      5       6.5615      0.00001
      6       6.8968      0.00000
      7      16.7362      0.00000
      8      16.8622      0.00000
      9      17.4630      0.00000
     10      17.4899      0.00000
     11      18.9332      0.00000
     12      19.3449      0.00000
     13      19.7887      0.00000
     14      20.1720      0.00000
     15      25.5711      0.00000
     16      25.7013      0.00000
     17      26.6078      0.00000
     18      26.7096      0.00000
     19      27.0567      0.00000
     20      27.4065      0.00000
     21      28.4956      0.00000
     22      28.6792      0.00000
     23      32.5538      0.00000
     24      33.2531      0.00000

 k-point     7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.1586      2.00000
      2      -2.0895      2.00000
      3       2.9097      2.00000
      4       3.0060      2.00000
      5       6.6777      0.00000
      6       6.8095      0.00000
      7      16.7639      0.00000
      8      16.8342      0.00000
      9      17.4363      0.00000
     10      17.4565      0.00000
     11      19.1312      0.00000
     12      19.2009      0.00000
     13      19.9057      0.00000
     14      20.0464      0.00000
     15      25.5452      0.00000
     16      25.6478      0.00000
     17      26.5633      0.00000
     18      26.6824      0.00000
     19      27.1165      0.00000
     20      27.2955      0.00000
     21      28.5099      0.00000
     22      28.6301      0.00000
     23      32.8201      0.00000
     24      33.0443      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -4.1223      2.00000
      2      -1.1105      2.00000
      3       4.5476      2.00000
      4       4.7934      2.00000
      5       7.7707      0.00000
      6       9.3728      0.00000
      7       9.4962      0.00000
      8      13.8993      0.00000
      9      17.0912      0.00000
     10      17.2955      0.00000
     11      17.7163      0.00000
     12      18.2051      0.00000
     13      18.3095      0.00000
     14      19.8099      0.00000
     15      26.3750      0.00000
     16      26.7925      0.00000
     17      28.4719      0.00000
     18      28.8199      0.00000
     19      29.1115      0.00000
     20      29.3719      0.00000
     21      32.4172      0.00000
     22      33.3439      0.00000
     23      33.6512      0.00000
     24      34.7306      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
 18.125  25.286  -0.002  -0.001   0.000  -0.003  -0.002   0.001
 25.286  35.282  -0.003  -0.001   0.001  -0.005  -0.002   0.001
 -0.002  -0.003   4.132   0.000  -0.000   7.701   0.000  -0.000
 -0.001  -0.001   0.000   4.132  -0.000   0.000   7.701  -0.000
  0.000   0.001  -0.000  -0.000   4.132  -0.000  -0.000   7.701
 -0.003  -0.005   7.701   0.000  -0.000  14.363   0.000  -0.000
 -0.002  -0.002   0.000   7.701  -0.000   0.000  14.363  -0.001
  0.001   0.001  -0.000  -0.000   7.701  -0.000  -0.001  14.363
 total augmentation occupancy for first ion, spin component:           1
  8.811  -3.989  -0.067  -0.049  -0.040   0.021   0.016   0.015
 -3.989   1.822   0.028   0.022   0.020  -0.009  -0.007  -0.008
 -0.067   0.028   4.100  -0.026  -0.066  -1.052   0.006   0.022
 -0.049   0.022  -0.026   4.129  -0.108   0.006  -1.064   0.038
 -0.040   0.020  -0.066  -0.108   4.111   0.022   0.038  -1.056
  0.021  -0.009  -1.052   0.006   0.022   0.281  -0.002  -0.007
  0.016  -0.007   0.006  -1.064   0.038  -0.002   0.285  -0.012
  0.015  -0.008   0.022   0.038  -1.056  -0.007  -0.012   0.282


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


    CHARGE:  cpu time      0.0117: real time      0.0117
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0481: real time      0.0481
    STRESS:  cpu time      0.3725: real time      0.3725
    FORCOR:  cpu time      0.0401: real time      0.0401
    FORHAR:  cpu time      0.0025: real time      0.0025
    MIXING:  cpu time      0.0014: real time      0.0014
    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     3.37238     3.37238     3.37238
  Ewald     -76.41658   -76.70491   -75.62410    -1.80229    -0.74922    -2.96662
  Hartree     5.70969     5.67047     5.87092    -0.16859    -0.18950    -0.21817
  E(xc)     -24.99821   -24.99524   -25.00644     0.02417     0.00028     0.04250
  Local     -30.05619   -29.71083   -31.07566     1.87973     0.96797     2.99506
  n-local    73.65366    73.59626    73.73460    -0.38564    -0.17011    -0.63688
  augment    -9.91416    -9.91248    -9.91076     0.01477     0.02011     0.01730
  Kinetic    60.74182    60.79564    60.47226     0.25322    -0.17781     0.53018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.09241     2.11129     1.83320    -0.18462    -0.29829    -0.23664
  in kB      83.96157    84.71913    73.56025    -7.40818   -11.96930    -9.49553
  external pressure =       80.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       39.93
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.742000000    -0.182912893  0.184612827  0.181902325
     2.700000000  0.000000000  2.715000000     0.184731916 -0.186448756  0.184612827
     2.715000000  2.690000000  0.000000000     0.184612827  0.185418652 -0.183592867

  length of vectors
     3.858728936  3.828997911  3.821953035     0.317218345  0.320890815  0.319637784


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.930E+00 -.241E+00 -.397E+00   0.674E+00 0.469E+00 0.446E+00   0.310E+00 0.486E+00 0.351E+00   -.823E-09 -.113E-07 -.177E-08
   0.934E+00 0.239E+00 0.390E+00   -.674E+00 -.469E+00 -.446E+00   -.314E+00 -.484E+00 -.346E+00   -.631E-09 0.146E-07 0.834E-09
 -----------------------------------------------------------------------------------------------
   0.388E-03 0.106E-02 -.209E-02   0.222E-15 0.000E+00 -.333E-15   -.327E-02 0.190E-02 0.489E-02   -.145E-08 0.334E-08 -.936E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.072704      0.743969      0.417889
      1.35381      1.39730      1.38904        -0.072704     -0.743969     -0.417889
 -----------------------------------------------------------------------------------
    total drift:                               -0.002881      0.002961      0.002801


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -17.45082930 eV

  energy  without entropy=      -17.45082874  energy(sigma->0) =      -17.45082902
 


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


    POTLOK:  cpu time      0.1655: real time      0.1655


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


     LOOP+:  cpu time      9.0431: real time      9.0913
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    40521. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        744. kBytes
   fftplans                                :       4990. kBytes
   grid                                    :       4250. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        531. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        9.545
                            User time (sec):        9.288
                          System time (sec):        0.257
                         Elapsed time (sec):       10.262
  
                   Maximum memory used (kb):      266544.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        48481
                          Major page faults:            2
                 Voluntary context switches:         1158
