 vasp.6.6.1 17Jul2026 (build Oct 20 2026 13:43:16) complex                      
  
 executed on             LinuxIFC date 2026.10.20  14:03:05
 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-r2scan
   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 = R2SCAN
   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 R2SCAN
   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-r2scan                        
 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 = R2SCAN    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:
   R2SCAN:
     No parameter
 
 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      0.0414: real time      0.0414
    SETDIJ:  cpu time      0.1102: real time      0.1102
     EDDAV:  cpu time      0.1311: real time      0.1314
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.2830: real time      0.2834

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.5587392E+01  (-0.3076875E+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  =        -9.81370729
  PAW double counting   =       166.52373175     -144.69240633
  entropy T*S    EENTRO =        -0.00682958
  eigenvalues    EBANDS =        23.77699291
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         5.58739170 eV

  energy without entropy =        5.59422128  energy(sigma->0) =        5.59080649


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




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


     EDDAV:  cpu time      0.1755: real time      0.1879
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1756: real time      0.1880

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.2124196E+02  (-0.2029138E+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  =        -9.81370729
  PAW double counting   =       166.52373175     -144.69240633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.52820099
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.65457064 eV

  energy without entropy =      -15.65457064  energy(sigma->0) =      -15.65457064


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




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


     EDDAV:  cpu time      0.1473: real time      0.1473
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1475: real time      0.1475

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5456064E+00  (-0.5411398E+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  =        -9.81370729
  PAW double counting   =       166.52373175     -144.69240633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.98259460
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20017703 eV

  energy without entropy =      -16.20017703  energy(sigma->0) =      -16.20017703


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




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


     EDDAV:  cpu time      0.1299: real time      0.1300
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1298: real time      0.1299

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2016090E-02  (-0.2015976E-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  =        -9.81370729
  PAW double counting   =       166.52373175     -144.69240633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.98057851
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20219312 eV

  energy without entropy =      -16.20219312  energy(sigma->0) =      -16.20219312


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




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


     EDDAV:  cpu time      0.1457: real time      0.1457
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0283: real time      0.0283
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1749: real time      0.1749

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.7692933E-05  (-0.7692899E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4303084 magnetization 

 Broyden mixing:
  rms(total) = 0.67201E+00    rms(broyden)= 0.82616E+00
  rms(prec ) = 0.12932E+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  =        -9.81370729
  PAW double counting   =       166.52373175     -144.69240633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.98057082
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.20220081 eV

  energy without entropy =      -16.20220081  energy(sigma->0) =      -16.20220081


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




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


    POTLOK:  cpu time      0.0337: real time      0.0337
    SETDIJ:  cpu time      0.1059: real time      0.1060
     EDDAV:  cpu time      0.1209: real time      0.1212
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0206: real time      0.0207
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.2822: real time      0.2827

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1200878E+01  (-0.1078939E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4183374 magnetization 

 Broyden mixing:
  rms(total) = 0.47580E+00    rms(broyden)= 0.50215E+00
  rms(prec ) = 0.86202E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8211
  0.8211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -13.10552661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53662514
  PAW double counting   =       470.40190945     -448.69272129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.17156949
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.00132249 eV

  energy without entropy =      -15.00132249  energy(sigma->0) =      -15.00132249


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




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


    POTLOK:  cpu time      0.0335: real time      0.0335
    SETDIJ:  cpu time      0.1039: real time      0.1039
     EDDAV:  cpu time      0.1350: real time      0.1350
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0223: real time      0.0223
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.2958: real time      0.2958

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7696112E+00  (-0.3047112E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4029366 magnetization 

 Broyden mixing:
  rms(total) = 0.10328E+00    rms(broyden)= 0.47638E+00
  rms(prec ) = 0.32456E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5771
  0.7518  2.4024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -18.16815666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.40253408
  PAW double counting   =      1708.04386447    -1686.53420068
  entropy T*S    EENTRO =        -0.00707704
  eigenvalues    EBANDS =         8.53709867
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.77093371 eV

  energy without entropy =      -15.76385667  energy(sigma->0) =      -15.76739519


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




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


    POTLOK:  cpu time      0.0330: real time      0.0330
    SETDIJ:  cpu time      0.1036: real time      0.1036
     EDDAV:  cpu time      0.1294: real time      0.1294
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0205: real time      0.0205
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.2876: real time      0.2876

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.8864963E+00  (-0.6045096E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4016055 magnetization 

 Broyden mixing:
  rms(total) = 0.60765E-01    rms(broyden)= 0.18886E+00
  rms(prec ) = 0.89658E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4994
  3.0830  0.7483  0.6669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.43702896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.41010920
  PAW double counting   =      1554.52970362    -1532.98711801
  entropy T*S    EENTRO =        -0.00005541
  eigenvalues    EBANDS =         8.66009896
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88443738 eV

  energy without entropy =      -14.88438198  energy(sigma->0) =      -14.88440968


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




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


    POTLOK:  cpu time      0.0329: real time      0.0329
    SETDIJ:  cpu time      0.1041: real time      0.1042
     EDDAV:  cpu time      0.1214: real time      0.1214
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0204: real time      0.0204
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.2799: real time      0.2800

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.4127418E+00  (-0.1496394E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4064989 magnetization 

 Broyden mixing:
  rms(total) = 0.10361E+00    rms(broyden)= 0.52919E+00
  rms(prec ) = 0.22552E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1736
  2.7910  0.8117  0.6828  0.4091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -16.32691981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.57880690
  PAW double counting   =      1420.96405314    -1399.36097657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.07088292
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.47169561 eV

  energy without entropy =      -14.47169561  energy(sigma->0) =      -14.47169561


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




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


    POTLOK:  cpu time      0.0329: real time      0.0329
    SETDIJ:  cpu time      0.1035: real time      0.1039
     EDDAV:  cpu time      0.1209: real time      0.1209
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0204: real time      0.0204
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.2788: real time      0.2792

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4399979E+00  (-0.1242091E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4009911 magnetization 

 Broyden mixing:
  rms(total) = 0.16361E-01    rms(broyden)= 0.13073E+00
  rms(prec ) = 0.49954E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3186
  2.7985  2.0515  0.3004  0.7784  0.6642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.34705272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.36547242
  PAW double counting   =      1687.80163055    -1666.23432968
  entropy T*S    EENTRO =        -0.00000220
  eigenvalues    EBANDS =         8.47346138
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.91169347 eV

  energy without entropy =      -14.91169127  energy(sigma->0) =      -14.91169237


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




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


    POTLOK:  cpu time      0.0329: real time      0.0329
    SETDIJ:  cpu time      0.1052: real time      0.1052
     EDDAV:  cpu time      0.1213: real time      0.1213
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0208: real time      0.0208
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.2813: real time      0.2813

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3806787E-01  (-0.8539312E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4016956 magnetization 

 Broyden mixing:
  rms(total) = 0.12659E-01    rms(broyden)= 0.34286E-01
  rms(prec ) = 0.34602E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2795
  2.6187  2.6187  0.3050  0.7478  0.7478  0.6392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17898146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.46524355
  PAW double counting   =      1666.62235517    -1645.04520723
  entropy T*S    EENTRO =        -0.00000025
  eigenvalues    EBANDS =         8.35724437
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94976134 eV

  energy without entropy =      -14.94976109  energy(sigma->0) =      -14.94976121


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




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


    POTLOK:  cpu time      0.0331: real time      0.0331
    SETDIJ:  cpu time      0.1035: real time      0.1036
     EDDAV:  cpu time      0.1374: real time      0.1375
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0205: real time      0.0205
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.2956: real time      0.2957

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1935983E-02  (-0.4033403E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017319 magnetization 

 Broyden mixing:
  rms(total) = 0.96665E-02    rms(broyden)= 0.44426E-01
  rms(prec ) = 0.29745E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2782
  2.7914  2.7914  0.3027  0.8564  0.8564  0.6745  0.6745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.12203007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.48236819
  PAW double counting   =      1666.56728445    -1644.98749981
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =         8.31284481
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95169732 eV

  energy without entropy =      -14.95169720  energy(sigma->0) =      -14.95169726


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




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


    POTLOK:  cpu time      0.0328: real time      0.0328
    SETDIJ:  cpu time      0.1037: real time      0.1038
     EDDAV:  cpu time      0.1269: real time      0.1273
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0207: real time      0.0207
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.2852: real time      0.2857

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.6918046E-03  (-0.1860256E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4018564 magnetization 

 Broyden mixing:
  rms(total) = 0.88202E-02    rms(broyden)= 0.15686E-01
  rms(prec ) = 0.26450E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3803
  2.9270  2.2992  2.2992  1.1133  0.3034  0.7840  0.6789  0.6378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.10609981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.49601743
  PAW double counting   =      1666.30508338    -1644.72549772
  entropy T*S    EENTRO =        -0.00000010
  eigenvalues    EBANDS =         8.31007093
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95238913 eV

  energy without entropy =      -14.95238903  energy(sigma->0) =      -14.95238908


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




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


    POTLOK:  cpu time      0.0328: real time      0.0328
    SETDIJ:  cpu time      0.1036: real time      0.1036
     EDDAV:  cpu time      0.1371: real time      0.1371
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0251: real time      0.0251
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.3000: real time      0.3000

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.4587638E-05  (-0.2319315E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4018356 magnetization 

 Broyden mixing:
  rms(total) = 0.72815E-02    rms(broyden)= 0.18066E-01
  rms(prec ) = 0.21553E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4749
  3.4512  2.7874  2.7874  0.3033  0.9169  0.9169  0.7966  0.6687  0.6458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.11279454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.50255642
  PAW double counting   =      1669.34625402    -1647.76758005
  entropy T*S    EENTRO =        -0.00000013
  eigenvalues    EBANDS =         8.32422097
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95238454 eV

  energy without entropy =      -14.95238441  energy(sigma->0) =      -14.95238448


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




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


    POTLOK:  cpu time      0.0341: real time      0.0341
    SETDIJ:  cpu time      0.1037: real time      0.1037
     EDDAV:  cpu time      0.1329: real time      0.1329
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.2998: real time      0.2998

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.2972379E-03  (-0.7352904E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017940 magnetization 

 Broyden mixing:
  rms(total) = 0.54649E-02    rms(broyden)= 0.10872E-01
  rms(prec ) = 0.16262E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4916
  3.8635  2.7006  2.7006  1.2316  1.2316  0.3033  0.7813  0.7813  0.6820  0.6401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.13665327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.47567652
  PAW double counting   =      1674.25617055    -1652.67772494
  entropy T*S    EENTRO =        -0.00000021
  eigenvalues    EBANDS =         8.32172549
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95208730 eV

  energy without entropy =      -14.95208709  energy(sigma->0) =      -14.95208719


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




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


    POTLOK:  cpu time      0.0343: real time      0.0343
    SETDIJ:  cpu time      0.1072: real time      0.1072
     EDDAV:  cpu time      0.1315: real time      0.1316
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0262: real time      0.0262
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.3004: real time      0.3005

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1253378E-03  (-0.2391885E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017846 magnetization 

 Broyden mixing:
  rms(total) = 0.38292E-02    rms(broyden)= 0.66199E-02
  rms(prec ) = 0.11057E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5579
  4.4427  2.6330  2.6330  1.6623  1.6623  0.3033  0.9483  0.7817  0.7603  0.6648
  0.6451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.15062439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.49235967
  PAW double counting   =      1678.03498639    -1656.45688530
  entropy T*S    EENTRO =        -0.00000030
  eigenvalues    EBANDS =         8.35259901
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95221264 eV

  energy without entropy =      -14.95221234  energy(sigma->0) =      -14.95221249


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




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


    POTLOK:  cpu time      0.0336: real time      0.0336
    SETDIJ:  cpu time      0.1061: real time      0.1064
     EDDAV:  cpu time      0.1360: real time      0.1359
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0203: real time      0.0203
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.2971: real time      0.2975

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4266120E-04  (-0.4563281E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017175 magnetization 

 Broyden mixing:
  rms(total) = 0.21343E-02    rms(broyden)= 0.66124E-02
  rms(prec ) = 0.46336E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7245
  6.2506  2.6024  2.6024  2.1253  2.1253  0.3033  0.9400  0.9400  0.7962  0.6989
  0.6702  0.6400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.16324452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.47785478
  PAW double counting   =      1681.56556398    -1659.98814607
  entropy T*S    EENTRO =        -0.00000036
  eigenvalues    EBANDS =         8.35135484
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95225530 eV

  energy without entropy =      -14.95225493  energy(sigma->0) =      -14.95225512


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




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


    POTLOK:  cpu time      0.0330: real time      0.0330
    SETDIJ:  cpu time      0.1044: real time      0.1044
     EDDAV:  cpu time      0.1358: real time      0.1358
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0202: real time      0.0202
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.2946: real time      0.2947

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.1002226E-04  (-0.9709303E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017179 magnetization 

 Broyden mixing:
  rms(total) = 0.10573E-02    rms(broyden)= 0.43458E-02
  rms(prec ) = 0.22916E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8027
  7.1888  2.9302  2.9302  2.5223  2.0201  1.1757  0.3033  0.8276  0.8276  0.7808
  0.6756  0.6463  0.6062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.16764647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.48509258
  PAW double counting   =      1684.27111526    -1662.69381653
  entropy T*S    EENTRO =        -0.00000043
  eigenvalues    EBANDS =         8.36312386
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95224528 eV

  energy without entropy =      -14.95224485  energy(sigma->0) =      -14.95224506


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




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


    POTLOK:  cpu time      0.0329: real time      0.0329
    SETDIJ:  cpu time      0.1045: real time      0.1045
     EDDAV:  cpu time      0.1371: real time      0.1372
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0203: real time      0.0203
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.2961: real time      0.2962

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6294596E-05  (-0.2675704E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4016991 magnetization 

 Broyden mixing:
  rms(total) = 0.57555E-03    rms(broyden)= 0.15643E-02
  rms(prec ) = 0.11722E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7301
  7.3613  2.9167  2.9167  2.6155  1.6520  1.1611  0.3033  0.8054  0.8054  0.8749
  0.8057  0.6937  0.6711  0.6390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17125026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.48844891
  PAW double counting   =      1685.16032788    -1663.58315674
  entropy T*S    EENTRO =        -0.00000045
  eigenvalues    EBANDS =         8.37020529
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95225157 eV

  energy without entropy =      -14.95225113  energy(sigma->0) =      -14.95225135


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




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


    POTLOK:  cpu time      0.0328: real time      0.0329
    SETDIJ:  cpu time      0.1048: real time      0.1048
     EDDAV:  cpu time      0.1390: real time      0.1394
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0203: real time      0.0203
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.2982: real time      0.2987

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2706593E-05  (-0.1612193E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4016949 magnetization 

 Broyden mixing:
  rms(total) = 0.25269E-03    rms(broyden)= 0.11010E-02
  rms(prec ) = 0.33501E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7540
  7.4834  2.8247  2.8247  2.6898  1.7161  1.7161  1.1511  1.1511  0.3033  0.8467
  0.8467  0.7812  0.6819  0.6551  0.6377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17307787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.48997076
  PAW double counting   =      1685.99999683    -1664.42293122
  entropy T*S    EENTRO =        -0.00000047
  eigenvalues    EBANDS =         8.37365761
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95225428 eV

  energy without entropy =      -14.95225381  energy(sigma->0) =      -14.95225404


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




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


    POTLOK:  cpu time      0.0329: real time      0.0329
    SETDIJ:  cpu time      0.1051: real time      0.1051
     EDDAV:  cpu time      0.1348: real time      0.1348
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0205: real time      0.0205
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.2947: real time      0.2947

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.1349095E-05  (-0.6494352E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017002 magnetization 

 Broyden mixing:
  rms(total) = 0.20694E-03    rms(broyden)= 0.32768E-03
  rms(prec ) = 0.35198E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7496
  7.6749  2.8750  2.8750  2.7736  2.0661  2.0661  1.1617  1.1617  0.3033  0.7976
  0.7976  0.7788  0.6797  0.6797  0.6615  0.6412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17179191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.49192362
  PAW double counting   =      1686.01308926    -1664.43600622
  entropy T*S    EENTRO =        -0.00000046
  eigenvalues    EBANDS =         8.37430840
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95225293 eV

  energy without entropy =      -14.95225247  energy(sigma->0) =      -14.95225270


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




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


    POTLOK:  cpu time      0.0329: real time      0.0329
    SETDIJ:  cpu time      0.1042: real time      0.1042
     EDDAV:  cpu time      0.1364: real time      0.1365
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0205: real time      0.0205
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.2954: real time      0.2954

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.6731625E-07  (-0.4633001E-08)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017034 magnetization 

 Broyden mixing:
  rms(total) = 0.92751E-04    rms(broyden)= 0.21691E-03
  rms(prec ) = 0.20226E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7495
  7.4456  3.4962  2.7840  2.7840  2.5256  1.6782  1.6782  0.3033  0.8790  0.8790
  0.9286  0.9286  0.7889  0.6998  0.6673  0.6459  0.6300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17220484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.49181760
  PAW double counting   =      1686.32843078    -1664.75136385
  entropy T*S    EENTRO =        -0.00000047
  eigenvalues    EBANDS =         8.37463150
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95225286 eV

  energy without entropy =      -14.95225239  energy(sigma->0) =      -14.95225263


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




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


    POTLOK:  cpu time      0.0331: real time      0.0331
    SETDIJ:  cpu time      0.1049: real time      0.1049
     EDDAV:  cpu time      0.1332: real time      0.1336
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0202: real time      0.0202
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.2927: real time      0.2931

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1285418E-06  (-0.2484835E-08)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017029 magnetization 

 Broyden mixing:
  rms(total) = 0.58806E-04    rms(broyden)= 0.94936E-04
  rms(prec ) = 0.13585E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6952
  7.5516  3.2382  2.7631  2.7631  2.5283  1.6433  1.6433  0.3033  1.0424  1.0424
  0.8639  0.8639  0.8561  0.7903  0.6873  0.6598  0.6428  0.6298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17227890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.49226396
  PAW double counting   =      1686.34131645    -1664.76426600
  entropy T*S    EENTRO =        -0.00000047
  eigenvalues    EBANDS =         8.37516827
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95225299 eV

  energy without entropy =      -14.95225252  energy(sigma->0) =      -14.95225276


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




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


    POTLOK:  cpu time      0.0329: real time      0.0329
    SETDIJ:  cpu time      0.1041: real time      0.1041
     EDDAV:  cpu time      0.1363: real time      0.1363
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0203: real time      0.0203
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.2950: real time      0.2950

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4964704E-08  (-0.6115759E-09)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017024 magnetization 

 Broyden mixing:
  rms(total) = 0.30737E-04    rms(broyden)= 0.81983E-04
  rms(prec ) = 0.61300E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7212
  7.7226  3.1462  2.8870  2.8870  2.6207  1.9130  1.9130  1.3178  0.3033  0.9973
  0.9973  0.8649  0.8649  0.8541  0.7901  0.6867  0.6628  0.6421  0.6317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17249348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.49210337
  PAW double counting   =      1686.40439651    -1664.82735443
  entropy T*S    EENTRO =        -0.00000047
  eigenvalues    EBANDS =         8.37523063
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95225300 eV

  energy without entropy =      -14.95225252  energy(sigma->0) =      -14.95225276


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




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


    POTLOK:  cpu time      0.0328: real time      0.0329
    SETDIJ:  cpu time      0.1044: real time      0.1044
     EDDAV:  cpu time      0.1434: real time      0.1434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0270: real time      0.0271
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      0.3098: real time      0.3098

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.2694105E-07  (-0.4792102E-09)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017022 magnetization 

 Broyden mixing:
  rms(total) = 0.95989E-05    rms(broyden)= 0.35108E-04
  rms(prec ) = 0.13133E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6990
  7.6565  3.2193  2.7440  2.7440  2.5063  2.5063  1.6738  1.6738  0.3033  1.0179
  0.9910  0.9910  0.8634  0.8634  0.8172  0.7830  0.6894  0.6618  0.6324  0.6425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17266802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.49209802
  PAW double counting   =      1686.46842391    -1664.89138489
  entropy T*S    EENTRO =        -0.00000047
  eigenvalues    EBANDS =         8.37540291
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95225297 eV

  energy without entropy =      -14.95225249  energy(sigma->0) =      -14.95225273


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




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


    POTLOK:  cpu time      0.0346: real time      0.0346
    SETDIJ:  cpu time      0.1097: real time      0.1097
     EDDAV:  cpu time      0.1315: real time      0.1316
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0264: real time      0.0264
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.3038: real time      0.3038

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.4524281E-08  (-0.7951873E-10)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017023 magnetization 

 Broyden mixing:
  rms(total) = 0.81576E-05    rms(broyden)= 0.12748E-04
  rms(prec ) = 0.11815E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6632
  7.6733  3.3029  2.7738  2.7738  2.3757  2.2337  2.2337  1.3560  1.3560  0.3033
  0.9753  0.9753  0.8672  0.8672  0.8270  0.7890  0.6935  0.6627  0.6506  0.6322
  0.6046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17266174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.49205012
  PAW double counting   =      1686.47465311    -1664.89761357
  entropy T*S    EENTRO =        -0.00000047
  eigenvalues    EBANDS =         8.37534822
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95225296 eV

  energy without entropy =      -14.95225249  energy(sigma->0) =      -14.95225273


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




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


    POTLOK:  cpu time      0.0336: real time      0.0336
    SETDIJ:  cpu time      0.1052: real time      0.1056
     EDDAV:  cpu time      0.1390: real time      0.1390
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0203: real time      0.0203
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.2996: real time      0.3000

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1792841E-08  (-0.1896429E-11)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017022 magnetization 

 Broyden mixing:
  rms(total) = 0.62571E-05    rms(broyden)= 0.10489E-04
  rms(prec ) = 0.86839E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6733
  7.6668  3.2532  2.8777  2.8777  2.5221  2.5221  2.1347  1.5730  1.5730  0.3033
  0.8638  0.8638  0.9875  0.9875  0.9785  0.7863  0.7023  0.7023  0.6936  0.6656
  0.6338  0.6437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17267208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.49204580
  PAW double counting   =      1686.47899410    -1664.90195486
  entropy T*S    EENTRO =        -0.00000047
  eigenvalues    EBANDS =         8.37535454
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95225296 eV

  energy without entropy =      -14.95225249  energy(sigma->0) =      -14.95225273


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




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


    POTLOK:  cpu time      0.0329: real time      0.0329
    SETDIJ:  cpu time      0.1036: real time      0.1036
     EDDAV:  cpu time      0.1356: real time      0.1356
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0203: real time      0.0203
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.2940: real time      0.2940

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.5867150E-08  (-0.8060447E-11)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017023 magnetization 

 Broyden mixing:
  rms(total) = 0.11768E-05    rms(broyden)= 0.37425E-05
  rms(prec ) = 0.18374E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6566
  7.6694  3.1163  3.1163  2.6949  2.5587  2.5587  2.1578  1.6396  1.6396  1.3381
  0.3033  0.8613  0.8613  0.9682  0.9682  0.8795  0.7881  0.7146  0.6812  0.6722
  0.6386  0.6386  0.6362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17267871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.49202782
  PAW double counting   =      1686.49100588    -1664.91396657
  entropy T*S    EENTRO =        -0.00000047
  eigenvalues    EBANDS =         8.37534314
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95225296 eV

  energy without entropy =      -14.95225248  energy(sigma->0) =      -14.95225272


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




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


    POTLOK:  cpu time      0.0329: real time      0.0329
    SETDIJ:  cpu time      0.1037: real time      0.1038
     EDDAV:  cpu time      0.1233: real time      0.1233
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2602: real time      0.2602

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.6730261E-10  (-0.1208478E-11)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4017023 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.17268026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.49202040
  PAW double counting   =      1686.49229611    -1664.91525698
  entropy T*S    EENTRO =        -0.00000047
  eigenvalues    EBANDS =         8.37533744
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95225296 eV

  energy without entropy =      -14.95225248  energy(sigma->0) =      -14.95225272


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -85.6479       2 -85.6479
 
 
 
 E-fermi :   6.4629     XC(G=0):  -9.7010     alpha+bet :-12.0139

 val. band max:        6.3078908946   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6178606644   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.3099697698
 Fermi energy:         6.4628756465

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5134      2.00000
      2       5.7391      2.00000
      3       6.0597      2.00000
      4       6.3079      1.99999
      5       8.5950      0.00000
      6       8.7683      0.00000
      7       8.8296      0.00000
      8      10.1315      0.00000
      9      13.9358      0.00000
     10      14.1024      0.00000
     11      14.4746      0.00000
     12      17.6497      0.00000
     13      17.9573      0.00000
     14      18.0954      0.00000
     15      21.8077      0.00000
     16      30.2703      0.00000
     17      30.3697      0.00000
     18      30.7127      0.00000
     19      31.7282      0.00000
     20      31.8714      0.00000
     21      33.1856      0.00000
     22      33.3735      0.00000
     23      33.6185      0.00000
     24      36.4703      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0163      2.00000
      2      -1.4504      2.00000
      3       4.7312      2.00000
      4       4.9533      2.00000
      5       8.0394      0.00000
      6       9.4857      0.00000
      7       9.7660      0.00000
      8      14.2667      0.00000
      9      16.8399      0.00000
     10      17.0111      0.00000
     11      17.7229      0.00000
     12      17.8623      0.00000
     13      18.1778      0.00000
     14      20.2531      0.00000
     15      26.2270      0.00000
     16      26.9420      0.00000
     17      28.4220      0.00000
     18      28.7848      0.00000
     19      28.8151      0.00000
     20      29.0374      0.00000
     21      32.5489      0.00000
     22      34.1788      0.00000
     23      34.2166      0.00000
     24      35.2045      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.0126      2.00000
      2      -1.2350      2.00000
      3       4.4912      2.00000
      4       4.9122      2.00000
      5       7.7894      0.00000
      6       9.3288      0.00000
      7       9.6228      0.00000
      8      14.0526      0.00000
      9      17.1607      0.00000
     10      17.2084      0.00000
     11      17.8935      0.00000
     12      18.1727      0.00000
     13      18.2603      0.00000
     14      20.1328      0.00000
     15      26.6684      0.00000
     16      27.1997      0.00000
     17      28.7860      0.00000
     18      28.9397      0.00000
     19      29.2889      0.00000
     20      29.3132      0.00000
     21      32.7262      0.00000
     22      33.5993      0.00000
     23      33.8920      0.00000
     24      34.8321      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.2371      2.00000
      2      -2.0863      2.00000
      3       2.9753      2.00000
      4       3.0894      2.00000
      5       6.7941      0.00000
      6       6.9427      0.00000
      7      16.9228      0.00000
      8      16.9726      0.00000
      9      17.5368      0.00000
     10      17.5559      0.00000
     11      19.0623      0.00000
     12      19.2983      0.00000
     13      19.8769      0.00000
     14      20.1238      0.00000
     15      25.4710      0.00000
     16      25.5503      0.00000
     17      26.7186      0.00000
     18      26.7481      0.00000
     19      27.0098      0.00000
     20      27.2377      0.00000
     21      28.6398      0.00000
     22      28.6772      0.00000
     23      33.0448      0.00000
     24      33.3807      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.0018      2.00000
      2      -1.3355      2.00000
      3       4.6268      2.00000
      4       4.8857      2.00000
      5       7.8834      0.00000
      6       9.3441      0.00000
      7       9.7303      0.00000
      8      14.1349      0.00000
      9      16.9428      0.00000
     10      17.1789      0.00000
     11      17.6359      0.00000
     12      18.1430      0.00000
     13      18.3184      0.00000
     14      20.2306      0.00000
     15      26.5015      0.00000
     16      27.1228      0.00000
     17      28.4812      0.00000
     18      29.0021      0.00000
     19      29.0884      0.00000
     20      29.3003      0.00000
     21      32.6810      0.00000
     22      33.7760      0.00000
     23      34.0658      0.00000
     24      34.9275      0.00000

 k-point     6 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.2220      2.00000
      2      -1.9762      2.00000
      3       2.8275      2.00000
      4       3.0811      2.00000
      5       6.6179      0.00001
      6       6.9538      0.00000
      7      16.8511      0.00000
      8      16.9781      0.00000
      9      17.6163      0.00000
     10      17.6454      0.00000
     11      18.8951      0.00000
     12      19.3137      0.00000
     13      19.8574      0.00000
     14      20.2536      0.00000
     15      25.6227      0.00000
     16      25.7568      0.00000
     17      26.7958      0.00000
     18      26.9014      0.00000
     19      27.1424      0.00000
     20      27.4950      0.00000
     21      28.7023      0.00000
     22      28.8848      0.00000
     23      32.6819      0.00000
     24      33.3719      0.00000

 k-point     7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -2.1489      2.00000
      2      -2.0809      2.00000
      3       2.9259      2.00000
      4       3.0228      2.00000
      5       6.7338      0.00000
      6       6.8670      0.00000
      7      16.8795      0.00000
      8      16.9506      0.00000
      9      17.5842      0.00000
     10      17.6095      0.00000
     11      19.0948      0.00000
     12      19.1712      0.00000
     13      19.9812      0.00000
     14      20.1236      0.00000
     15      25.5990      0.00000
     16      25.7022      0.00000
     17      26.7519      0.00000
     18      26.8729      0.00000
     19      27.2036      0.00000
     20      27.3835      0.00000
     21      28.7161      0.00000
     22      28.8393      0.00000
     23      32.9432      0.00000
     24      33.1651      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -4.1224      2.00000
      2      -1.1006      2.00000
      3       4.5836      2.00000
      4       4.8281      2.00000
      5       7.8471      0.00000
      6       9.3938      0.00000
      7       9.5171      0.00000
      8      14.0656      0.00000
      9      17.1787      0.00000
     10      17.3848      0.00000
     11      17.7488      0.00000
     12      18.2248      0.00000
     13      18.4348      0.00000
     14      19.9010      0.00000
     15      26.5400      0.00000
     16      26.9367      0.00000
     17      28.5807      0.00000
     18      28.9313      0.00000
     19      29.2304      0.00000
     20      29.4860      0.00000
     21      32.5552      0.00000
     22      33.4282      0.00000
     23      33.7264      0.00000
     24      34.8762      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
 18.165  25.341  -0.002  -0.001   0.000  -0.004  -0.002   0.001
 25.341  35.357  -0.003  -0.001   0.001  -0.005  -0.003   0.001
 -0.002  -0.003   4.155  -0.000  -0.000   7.743  -0.000  -0.000
 -0.001  -0.001  -0.000   4.155  -0.000  -0.000   7.743  -0.001
  0.000   0.001  -0.000  -0.000   4.155  -0.000  -0.001   7.743
 -0.004  -0.005   7.743  -0.000  -0.000  14.441  -0.000  -0.001
 -0.002  -0.003  -0.000   7.743  -0.001  -0.000  14.440  -0.001
  0.001   0.001  -0.000  -0.001   7.743  -0.001  -0.001  14.441
 total augmentation occupancy for first ion, spin component:           1
  9.584  -4.452  -0.062  -0.046  -0.039   0.019   0.015   0.015
 -4.452   2.082   0.025   0.020   0.020  -0.008  -0.007  -0.007
 -0.062   0.025   4.314  -0.026  -0.066  -1.140   0.006   0.022
 -0.046   0.020  -0.026   4.344  -0.108   0.006  -1.152   0.038
 -0.039   0.020  -0.066  -0.108   4.325   0.022   0.038  -1.144
  0.019  -0.008  -1.140   0.006   0.022   0.311  -0.002  -0.007
  0.015  -0.007   0.006  -1.152   0.038  -0.002   0.316  -0.013
  0.015  -0.007   0.022   0.038  -1.144  -0.007  -0.013   0.313


------------------------ 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      0.0484: real time      0.0484
    STRESS:  cpu time      0.3689: real time      0.3692
    FORCOR:  cpu time      0.0327: real time      0.0327
    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     5.68375     5.64467     5.84425    -0.16677    -0.18885    -0.21511
  E(xc)     -24.93662   -24.93401   -24.94440     0.02400     0.00223     0.04254
  Local     -29.94676   -29.60155   -30.96277     1.87278     0.96505     2.98083
  n-local    73.66032    73.60242    73.74073    -0.38618    -0.16935    -0.63545
  augment    -9.78674    -9.78505    -9.78340     0.01437     0.02027     0.01682
  Kinetic    60.62474    60.67896    60.35362     0.25097    -0.17895     0.52666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.25450     2.27291     1.99631    -0.19312    -0.29881    -0.25033
  in kB      90.46538    91.20415    80.10507    -7.74908   -11.99035   -10.04490
  external pressure =       87.26 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
 -----------------------------------------------------------------------------------------------
   -.922E+00 -.241E+00 -.395E+00   0.674E+00 0.469E+00 0.446E+00   0.307E+00 0.487E+00 0.350E+00   0.112E-05 0.559E-05 0.186E-05
   0.922E+00 0.241E+00 0.395E+00   -.674E+00 -.469E+00 -.446E+00   -.307E+00 -.487E+00 -.350E+00   -.112E-05 -.559E-05 -.186E-05
 -----------------------------------------------------------------------------------------------
   -.101E-04 0.214E-04 -.179E-04   0.222E-15 0.000E+00 -.333E-15   0.105E-04 -.307E-04 0.215E-04   -.181E-09 -.256E-09 0.721E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.072624      0.746992      0.421559
      1.35381      1.39730      1.38904        -0.072624     -0.746992     -0.421559
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000009      0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.95225296 eV

  energy  without entropy=      -14.95225248  energy(sigma->0) =      -14.95225272
 


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


    POTLOK:  cpu time      0.1383: real time      0.1383


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


     LOOP+:  cpu time      8.6435: real time      8.6963
    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):        9.130
                            User time (sec):        8.885
                          System time (sec):        0.245
                         Elapsed time (sec):        9.914
  
                   Maximum memory used (kb):      256544.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        48196
                          Major page faults:            1
                 Voluntary context switches:         1160
