 vasp.6.6.1 17Jul2026 (build Oct 20 2026 13:43:16) complex                      
  
 executed on             LinuxIFC date 2026.10.20  14:01:35
 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-libxc-pbe
   ENCUT = 600
   PREC = Accurate
   EDIFF = 1E-10
   NELM = 250
   ALGO = Normal
   ISMEAR = 0
   SIGMA = 0.05
   IBRION = -1
   NSW = 0
   ISIF = 3
   ISYM = -1
   LREAL = .FALSE.
   LASPH = .TRUE.
   ADDGRID = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LH5 = .TRUE.
   ISTART = 0
   ICHARG = 2
   NBANDS = 24
   NCORE = 1
   KPAR = 1
   GGA = LIBXC
   LIBXC1 = GGA_X_PBE
   LIBXC2 = GGA_C_PBE

 POTCAR:    PAW_PBE 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 LIBXC
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.32   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-libxc-pbe                            
 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         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 
 Exchange correlation treatment:
   GGA     = LIBXC    functional components
   XC_C    = 1 1    coefficients multiplying the functional components
   LIBXC   =     T    Libxc version 7.1.2      
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   GGA_X_PBE:
     P1 =  0.804000E+00
     P2 =  0.219515E+00
   GGA_C_PBE:
     P1 =  0.667246E-01
     P2 =  0.310907E-01
     P3 =  0.100000E+01
     P4 =  0.100000E+01
 
 Parameters of Libxc functionals:
   LIBXC(gga_x_pbe=101):
     P1(Asymptotic value of the enhancement function) =  0.804000E+00
     P2(Coefficient of the 2nd order expansion) =  0.219515E+00
   LIBXC(gga_c_pbe=130):
     P1(beta constant) =  0.667246E-01
     P2((1 - ln(2))/Pi^2 in the PBE) =  0.310907E-01
     P3(Multiplies the A t^2 term. Used in the SPBE functional) =  0.100000E+01
     P4(Scaling for t, used in the BKL functionals) =  0.100000E+01
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      600.00
  volume of cell :       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    39203. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        744. kBytes
   fftplans                                :       4990. kBytes
   grid                                    :       2932. 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      0.0421: real time      0.0421
    SETDIJ:  cpu time      0.0491: real time      0.0492
     EDDAV:  cpu time      0.0492: real time      0.0492
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1409: real time      0.1409

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1267193E+02  (-0.2974597E+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  =       -18.59256988
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00501302
  eigenvalues    EBANDS =        26.28333547
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        12.67192646 eV

  energy without entropy =       12.67693948  energy(sigma->0) =       12.67443297


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




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


     EDDAV:  cpu time      0.1010: real time      0.1378
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1010: real time      0.1378

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.2076421E+02  (-0.1989767E+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  =       -18.59256988
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.51411732
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.09227867 eV

  energy without entropy =       -8.09227867  energy(sigma->0) =       -8.09227867


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




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


     EDDAV:  cpu time      0.0522: real time      0.0522
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0522: real time      0.0522

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5418983E+00  (-0.5374725E+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  =       -18.59256988
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.97221903
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.63417696 eV

  energy without entropy =       -8.63417696  energy(sigma->0) =       -8.63417696


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




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


     EDDAV:  cpu time      0.0446: real time      0.0446
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0446: real time      0.0446

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2119471E-02  (-0.2119348E-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  =       -18.59256988
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.97009956
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.63629643 eV

  energy without entropy =       -8.63629643  energy(sigma->0) =       -8.63629643


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




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


     EDDAV:  cpu time      0.0523: real time      0.0523
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0141: real time      0.0141
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.0672: real time      0.0672

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.8233448E-05  (-0.8233406E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4423214 magnetization 

 Broyden mixing:
  rms(total) = 0.56188E+00    rms(broyden)= 0.56188E+00
  rms(prec ) = 0.12661E+01
  weight for this iteration     100.00

 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  =       -18.59256988
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.97009132
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.63630467 eV

  energy without entropy =       -8.63630467  energy(sigma->0) =       -8.63630467


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




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


    POTLOK:  cpu time      0.0236: real time      0.0236
    SETDIJ:  cpu time      0.0415: real time      0.0415
     EDDAV:  cpu time      0.0471: real time      0.0471
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.1296: real time      0.1296

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.2672446E+00  (-0.6688232E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4333608 magnetization 

 Broyden mixing:
  rms(total) = 0.34574E+00    rms(broyden)= 0.34574E+00
  rms(prec ) = 0.75635E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5791
  2.5791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -13.20426223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.26958194
  PAW double counting   =       391.28569836     -356.24224877
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =         7.30126295
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.36906006 eV

  energy without entropy =       -8.36906003  energy(sigma->0) =       -8.36906004


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




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


    POTLOK:  cpu time      0.0238: real time      0.0238
    SETDIJ:  cpu time      0.0437: real time      0.0437
     EDDAV:  cpu time      0.0455: real time      0.0456
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0107: real time      0.0108
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.1247: real time      0.1248

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.1129641E+00  (-0.1492944E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4220259 magnetization 

 Broyden mixing:
  rms(total) = 0.35279E-01    rms(broyden)= 0.35279E-01
  rms(prec ) = 0.89649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0693
  1.9036  2.2350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.11139220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.69846336
  PAW double counting   =       926.81012940     -891.95605299
  entropy T*S    EENTRO =        -0.00451191
  eigenvalues    EBANDS =        10.94412354
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.25609592 eV

  energy without entropy =       -8.25158401  energy(sigma->0) =       -8.25383997


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0418: real time      0.0418
     EDDAV:  cpu time      0.0472: real time      0.0472
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0108: real time      0.0109
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1242: real time      0.1242

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1402552E-02  (-0.7577152E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4220207 magnetization 

 Broyden mixing:
  rms(total) = 0.30381E-01    rms(broyden)= 0.30381E-01
  rms(prec ) = 0.52478E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6773
  2.4824  2.0926  0.4568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -16.95619636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.71500771
  PAW double counting   =       923.71066482     -888.83478731
  entropy T*S    EENTRO =        -0.00176145
  eigenvalues    EBANDS =        10.77951792
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.25749847 eV

  energy without entropy =       -8.25573703  energy(sigma->0) =       -8.25661775


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0420: real time      0.0420
     EDDAV:  cpu time      0.0420: real time      0.0420
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.1188: real time      0.1188

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4279728E-02  (-0.2595490E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4229189 magnetization 

 Broyden mixing:
  rms(total) = 0.12785E-01    rms(broyden)= 0.12785E-01
  rms(prec ) = 0.40828E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5069
  2.3079  2.0084  1.0686  0.6428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -16.98511511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.69910129
  PAW double counting   =       969.48955570     -934.58284854
  entropy T*S    EENTRO =        -0.00037603
  eigenvalues    EBANDS =        10.75603545
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26177820 eV

  energy without entropy =       -8.26140218  energy(sigma->0) =       -8.26159019


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0421: real time      0.0421
     EDDAV:  cpu time      0.0488: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0107: real time      0.0107
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1261

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.3488458E-03  (-0.1352542E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4227637 magnetization 

 Broyden mixing:
  rms(total) = 0.81319E-02    rms(broyden)= 0.81319E-02
  rms(prec ) = 0.24416E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8121
  2.6096  2.4652  2.4652  0.9454  0.5751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.04749169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.69263619
  PAW double counting   =       962.70852715     -927.80778267
  entropy T*S    EENTRO =        -0.00067574
  eigenvalues    EBANDS =        10.81855818
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26142936 eV

  energy without entropy =       -8.26075361  energy(sigma->0) =       -8.26109148


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




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


    POTLOK:  cpu time      0.0234: real time      0.0234
    SETDIJ:  cpu time      0.0418: real time      0.0418
     EDDAV:  cpu time      0.0434: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0107: real time      0.0107
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.1201: real time      0.1205

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1325950E-03  (-0.3658826E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226439 magnetization 

 Broyden mixing:
  rms(total) = 0.32328E-02    rms(broyden)= 0.32328E-02
  rms(prec ) = 0.43218E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6650
  3.0402  2.3339  1.8628  1.0862  1.0862  0.5803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.13867177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68118463
  PAW double counting   =       959.09081602     -924.19123368
  entropy T*S    EENTRO =        -0.00106302
  eigenvalues    EBANDS =        10.89970352
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26156195 eV

  energy without entropy =       -8.26049893  energy(sigma->0) =       -8.26103044


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




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


    POTLOK:  cpu time      0.0235: real time      0.0235
    SETDIJ:  cpu time      0.0417: real time      0.0417
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.1263: real time      0.1263

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.8349497E-05  (-0.2767959E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226672 magnetization 

 Broyden mixing:
  rms(total) = 0.15861E-02    rms(broyden)= 0.15861E-02
  rms(prec ) = 0.40673E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8194
  3.4672  2.5719  2.2598  1.4279  1.4279  1.0049  0.5763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.13091697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68167111
  PAW double counting   =       963.59979159     -928.69867261
  entropy T*S    EENTRO =        -0.00092484
  eigenvalues    EBANDS =        10.89075203
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157030 eV

  energy without entropy =       -8.26064546  energy(sigma->0) =       -8.26110788


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




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


    POTLOK:  cpu time      0.0254: real time      0.0254
    SETDIJ:  cpu time      0.0440: real time      0.0440
     EDDAV:  cpu time      0.0438: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0107: real time      0.0107
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.1249: real time      0.1249

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3141708E-05  (-0.1087980E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226427 magnetization 

 Broyden mixing:
  rms(total) = 0.41777E-03    rms(broyden)= 0.41777E-03
  rms(prec ) = 0.75246E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7806
  3.4947  2.6405  2.2156  2.2156  0.5765  0.9790  1.0615  1.0615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.14702311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.67987676
  PAW double counting   =       965.11875017     -930.21799030
  entropy T*S    EENTRO =        -0.00098930
  eigenvalues    EBANDS =        10.90548425
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157344 eV

  energy without entropy =       -8.26058414  energy(sigma->0) =       -8.26107879


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0417: real time      0.0417
     EDDAV:  cpu time      0.0470: real time      0.0470
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0112: real time      0.0112
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1241: real time      0.1241

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.1751516E-06  (-0.1027620E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226469 magnetization 

 Broyden mixing:
  rms(total) = 0.16168E-03    rms(broyden)= 0.16168E-03
  rms(prec ) = 0.53288E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7962
  3.7141  2.7062  2.2275  2.2275  0.5763  1.3671  1.3671  0.9901  0.9901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.14372713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68021062
  PAW double counting   =       965.75689648     -930.85593373
  entropy T*S    EENTRO =        -0.00096308
  eigenvalues    EBANDS =        10.90229320
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157327 eV

  energy without entropy =       -8.26061018  energy(sigma->0) =       -8.26109173


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0414: real time      0.0414
     EDDAV:  cpu time      0.0486: real time      0.0486
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1250: real time      0.1250

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.8133725E-08  (-0.1079705E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226454 magnetization 

 Broyden mixing:
  rms(total) = 0.58528E-04    rms(broyden)= 0.58523E-04
  rms(prec ) = 0.11119E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8292
  3.6947  3.1008  2.6534  2.2064  1.7376  0.5763  1.3770  1.0471  0.9494  0.9494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.14502473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68005306
  PAW double counting   =       965.87674745     -930.97581181
  entropy T*S    EENTRO =        -0.00097122
  eigenvalues    EBANDS =        10.90346850
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157326 eV

  energy without entropy =       -8.26060204  energy(sigma->0) =       -8.26108765


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




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


    POTLOK:  cpu time      0.0234: real time      0.0234
    SETDIJ:  cpu time      0.0426: real time      0.0426
     EDDAV:  cpu time      0.0491: real time      0.0492
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0108: real time      0.0108
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.1271: real time      0.1272

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.8376446E-09  (-0.1402492E-08)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226450 magnetization 

 Broyden mixing:
  rms(total) = 0.35458E-04    rms(broyden)= 0.35450E-04
  rms(prec ) = 0.56314E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8635
  3.6863  3.0788  2.5841  2.3562  2.3562  1.7714  0.5763  1.1751  1.0293  1.0293
  0.8552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.14512500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68003983
  PAW double counting   =       965.86633441     -930.96540136
  entropy T*S    EENTRO =        -0.00097236
  eigenvalues    EBANDS =        10.90355927
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157326 eV

  energy without entropy =       -8.26060090  energy(sigma->0) =       -8.26108708


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0418: real time      0.0418
     EDDAV:  cpu time      0.0478: real time      0.0478
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1245

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1217495E-07  (-0.5038423E-10)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226447 magnetization 

 Broyden mixing:
  rms(total) = 0.68011E-05    rms(broyden)= 0.67579E-05
  rms(prec ) = 0.10483E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8097
  3.7791  3.0342  2.5726  2.3417  2.3417  1.8136  0.5763  1.2692  1.0491  1.0491
  0.9451  0.9451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.14523357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68002810
  PAW double counting   =       965.81839110     -930.91746800
  entropy T*S    EENTRO =        -0.00097333
  eigenvalues    EBANDS =        10.90366702
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157327 eV

  energy without entropy =       -8.26059994  energy(sigma->0) =       -8.26108661


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




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


    POTLOK:  cpu time      0.0235: real time      0.0235
    SETDIJ:  cpu time      0.0416: real time      0.0417
     EDDAV:  cpu time      0.0479: real time      0.0479
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.1245: real time      0.1246

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.3050559E-08  (-0.2143001E-10)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226447 magnetization 

 Broyden mixing:
  rms(total) = 0.61058E-05    rms(broyden)= 0.60576E-05
  rms(prec ) = 0.71109E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8403
  3.7707  2.9774  2.5954  2.4417  2.4417  2.0340  2.0340  0.5763  1.0930  1.0930
  1.0100  1.0100  0.8468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.14525767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68002443
  PAW double counting   =       965.81698113     -930.91605624
  entropy T*S    EENTRO =        -0.00097336
  eigenvalues    EBANDS =        10.90368571
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157327 eV

  energy without entropy =       -8.26059991  energy(sigma->0) =       -8.26108659


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0417: real time      0.0417
     EDDAV:  cpu time      0.0371: real time      0.0374
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0105: real time      0.0105
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1137: real time      0.1141

 eigenvalue-minimisations  :   304
 total energy-change (2. order) : 0.7925109E-09  (-0.7360840E-12)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226447 magnetization 

 Broyden mixing:
  rms(total) = 0.13301E-05    rms(broyden)= 0.10880E-05
  rms(prec ) = 0.16304E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8244
  3.8171  3.2281  2.6008  2.6008  2.6162  2.1360  1.9410  0.5763  1.1212  1.0416
  1.0416  1.0364  0.8926  0.8926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.14525170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68002488
  PAW double counting   =       965.81804593     -930.91712047
  entropy T*S    EENTRO =        -0.00097328
  eigenvalues    EBANDS =        10.90367953
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157327 eV

  energy without entropy =       -8.26059998  energy(sigma->0) =       -8.26108663


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0415: real time      0.0415
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0145: real time      0.0145
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.1221: real time      0.1221

 eigenvalue-minimisations  :   312
 total energy-change (2. order) : 0.1433591E-09  (-0.1852195E-12)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226447 magnetization 

 Broyden mixing:
  rms(total) = 0.79423E-06    rms(broyden)= 0.21258E-06
  rms(prec ) = 0.31175E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7982
  3.8182  3.1665  2.6030  2.4778  2.4778  2.2489  1.7698  1.7562  0.5763  1.1091
  1.1091  1.0135  1.0135  0.9656  0.8674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.14525438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68002440
  PAW double counting   =       965.81768528     -930.91675971
  entropy T*S    EENTRO =        -0.00097328
  eigenvalues    EBANDS =        10.90368163
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157327 eV

  energy without entropy =       -8.26059998  energy(sigma->0) =       -8.26108662


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




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


    POTLOK:  cpu time      0.0270: real time      0.0270
    SETDIJ:  cpu time      0.0470: real time      0.0470
     EDDAV:  cpu time      0.0396: real time      0.0396
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.1312: real time      0.1312

 eigenvalue-minimisations  :   304
 total energy-change (2. order) : 0.5406946E-09  (-0.8082587E-13)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226447 magnetization 

 Broyden mixing:
  rms(total) = 0.80160E-06    rms(broyden)= 0.23864E-06
  rms(prec ) = 0.32651E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8294
  3.8110  3.3055  2.9583  2.5826  2.4107  2.4107  2.0363  2.0363  0.5763  1.1251
  1.1251  1.0344  1.0344  1.0204  0.9015  0.9015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.14525543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68002429
  PAW double counting   =       965.81776456     -930.91683904
  entropy T*S    EENTRO =        -0.00097329
  eigenvalues    EBANDS =        10.90368261
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157327 eV

  energy without entropy =       -8.26059997  energy(sigma->0) =       -8.26108662


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




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


    POTLOK:  cpu time      0.0237: real time      0.0237
    SETDIJ:  cpu time      0.0433: real time      0.0433
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0104: real time      0.0104
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.1155: real time      0.1155

 eigenvalue-minimisations  :   304
 total energy-change (2. order) :-0.3942660E-09  (-0.9954074E-13)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226447 magnetization 

 Broyden mixing:
  rms(total) = 0.76802E-06    rms(broyden)= 0.65106E-07
  rms(prec ) = 0.69588E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7860
  3.8235  3.2580  2.5228  2.5228  2.7132  2.5177  2.1398  1.9323  0.5763  1.2751
  1.0793  1.0793  0.8917  1.0329  1.0329  0.9821  0.9821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.14525492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68002434
  PAW double counting   =       965.81761792     -930.91669240
  entropy T*S    EENTRO =        -0.00097329
  eigenvalues    EBANDS =        10.90368215
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157327 eV

  energy without entropy =       -8.26059998  energy(sigma->0) =       -8.26108662


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




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


    POTLOK:  cpu time      0.0235: real time      0.0235
    SETDIJ:  cpu time      0.0417: real time      0.0417
     EDDAV:  cpu time      0.0373: real time      0.0373
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.1141: real time      0.1141

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.1602984E-09  (-0.1224391E-12)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226447 magnetization 

 Broyden mixing:
  rms(total) = 0.76568E-06    rms(broyden)= 0.25451E-07
  rms(prec ) = 0.37859E-07
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7961
  3.8207  3.2890  3.0224  2.6099  2.4360  2.4360  2.0592  2.0592  1.8749  0.5763
  1.1613  1.0754  1.0754  1.0220  1.0220  1.0014  0.8943  0.8943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.14525501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68002433
  PAW double counting   =       965.81759023     -930.91666472
  entropy T*S    EENTRO =        -0.00097329
  eigenvalues    EBANDS =        10.90368225
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157327 eV

  energy without entropy =       -8.26059998  energy(sigma->0) =       -8.26108662


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0416: real time      0.0416
     EDDAV:  cpu time      0.0364: real time      0.0364
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1016: real time      0.1016

 eigenvalue-minimisations  :   304
 total energy-change (2. order) : 0.1125500E-10  (-0.8924180E-13)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4226447 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -17.14525498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68002434
  PAW double counting   =       965.81756310     -930.91663759
  entropy T*S    EENTRO =        -0.00097329
  eigenvalues    EBANDS =        10.90368222
  atomic energy  EATOM  =       206.13311910
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.26157327 eV

  energy without entropy =       -8.26059998  energy(sigma->0) =       -8.26108662


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.7369       2 -82.7369
 
 
 
 E-fermi :   6.4836     XC(G=0):  -9.2323     alpha+bet :-12.0139

 val. band max:        6.4132286900   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5539570047   @ k =   0.5000   0.0000   0.5000
 fundamental gap:      0.1407283146
 Fermi energy:         6.4835928019

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8790      2.00000
      2       5.8824      2.00000
      3       6.1843      2.00000
      4       6.4132      1.95343
      5       8.4682      0.00000
      6       8.6263      0.00000
      7       8.6858      0.00000
      8       9.6015      0.00000
      9      13.6522      0.00000
     10      13.8134      0.00000
     11      14.1144      0.00000
     12      17.0138      0.00000
     13      17.3062      0.00000
     14      17.4358      0.00000
     15      21.5902      0.00000
     16      29.0618      0.00000
     17      29.1591      0.00000
     18      29.4905      0.00000
     19      30.3537      0.00000
     20      30.4805      0.00000
     21      31.8093      0.00000
     22      31.9904      0.00000
     23      32.2213      0.00000
     24      35.0575      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4992      2.00000
      2      -1.0537      2.00000
      3       4.9127      2.00000
      4       5.1183      2.00000
      5       7.7992      0.00000
      6       9.3234      0.00000
      7       9.5892      0.00000
      8      13.9204      0.00000
      9      16.3516      0.00000
     10      16.5139      0.00000
     11      17.1760      0.00000
     12      17.2895      0.00000
     13      17.5787      0.00000
     14      19.3356      0.00000
     15      25.3666      0.00000
     16      25.9741      0.00000
     17      27.4246      0.00000
     18      27.5425      0.00000
     19      27.7754      0.00000
     20      27.7983      0.00000
     21      31.8408      0.00000
     22      32.8077      0.00000
     23      32.8464      0.00000
     24      33.8419      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4946      2.00000
      2      -0.8505      2.00000
      3       4.6858      2.00000
      4       5.0805      2.00000
      5       7.5630      0.00000
      6       9.1748      0.00000
      7       9.4504      0.00000
      8      13.7207      0.00000
      9      16.6504      0.00000
     10      16.6984      0.00000
     11      17.2922      0.00000
     12      17.6195      0.00000
     13      17.6763      0.00000
     14      19.2329      0.00000
     15      25.7722      0.00000
     16      26.2189      0.00000
     17      27.7617      0.00000
     18      27.9182      0.00000
     19      28.0003      0.00000
     20      28.0305      0.00000
     21      31.9501      0.00000
     22      32.2953      0.00000
     23      32.5862      0.00000
     24      33.4005      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.8082      2.00000
      2      -1.6649      2.00000
      3       3.2285      2.00000
      4       3.3343      2.00000
      5       6.7186      0.00000
      6       6.8609      0.00000
      7      16.2236      0.00000
      8      16.2698      0.00000
      9      17.0314      0.00000
     10      17.0510      0.00000
     11      18.4919      0.00000
     12      18.7146      0.00000
     13      19.1433      0.00000
     14      19.3894      0.00000
     15      24.8434      0.00000
     16      24.9273      0.00000
     17      25.7601      0.00000
     18      25.7957      0.00000
     19      26.0118      0.00000
     20      26.2335      0.00000
     21      27.5009      0.00000
     22      27.5557      0.00000
     23      31.6512      0.00000
     24      31.9881      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.4855      2.00000
      2      -0.9438      2.00000
      3       4.8135      2.00000
      4       5.0543      2.00000
      5       7.6522      0.00000
      6       9.1871      0.00000
      7       9.5539      0.00000
      8      13.7981      0.00000
      9      16.4465      0.00000
     10      16.6712      0.00000
     11      17.0689      0.00000
     12      17.6007      0.00000
     13      17.6972      0.00000
     14      19.3231      0.00000
     15      25.6218      0.00000
     16      26.1465      0.00000
     17      27.4745      0.00000
     18      27.7368      0.00000
     19      28.0183      0.00000
     20      28.0563      0.00000
     21      31.9633      0.00000
     22      32.4395      0.00000
     23      32.7063      0.00000
     24      33.4939      0.00000

 k-point     6 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -1.7922      2.00000
      2      -1.5623      2.00000
      3       3.0882      2.00000
      4       3.3247      2.00000
      5       6.5540      0.04657
      6       6.8721      0.00000
      7      16.1598      0.00000
      8      16.2787      0.00000
      9      17.1044      0.00000
     10      17.1316      0.00000
     11      18.3324      0.00000
     12      18.7200      0.00000
     13      19.1300      0.00000
     14      19.5234      0.00000
     15      24.9771      0.00000
     16      25.1349      0.00000
     17      25.8287      0.00000
     18      25.9345      0.00000
     19      26.1362      0.00000
     20      26.4761      0.00000
     21      27.5558      0.00000
     22      27.7751      0.00000
     23      31.2914      0.00000
     24      31.9830      0.00000

 k-point     7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.7243      2.00000
      2      -1.6598      2.00000
      3       3.1768      2.00000
      4       3.2740      2.00000
      5       6.6651      0.00000
      6       6.7880      0.00000
      7      16.1906      0.00000
      8      16.2556      0.00000
      9      17.0723      0.00000
     10      17.0916      0.00000
     11      18.5194      0.00000
     12      18.5904      0.00000
     13      19.2527      0.00000
     14      19.3901      0.00000
     15      24.9676      0.00000
     16      25.0643      0.00000
     17      25.7894      0.00000
     18      25.9046      0.00000
     19      26.2047      0.00000
     20      26.3683      0.00000
     21      27.5852      0.00000
     22      27.7093      0.00000
     23      31.5584      0.00000
     24      31.7736      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.5992      2.00000
      2      -0.7238      2.00000
      3       4.7755      2.00000
      4       5.0056      2.00000
      5       7.6116      0.00000
      6       9.2363      0.00000
      7       9.3504      0.00000
      8      13.7303      0.00000
      9      16.6660      0.00000
     10      16.8639      0.00000
     11      17.1659      0.00000
     12      17.6096      0.00000
     13      17.8996      0.00000
     14      19.0173      0.00000
     15      25.6321      0.00000
     16      25.9654      0.00000
     17      27.5765      0.00000
     18      27.9076      0.00000
     19      27.9492      0.00000
     20      28.1888      0.00000
     21      31.8077      0.00000
     22      32.1699      0.00000
     23      32.3865      0.00000
     24      33.4417      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
 18.368  25.626  -0.002  -0.001   0.000  -0.004  -0.002   0.001
 25.626  35.757  -0.003  -0.002   0.001  -0.005  -0.003   0.001
 -0.002  -0.003   4.176  -0.000  -0.000   7.780  -0.000  -0.000
 -0.001  -0.002  -0.000   4.176  -0.000  -0.000   7.780  -0.000
  0.000   0.001  -0.000  -0.000   4.176  -0.000  -0.000   7.780
 -0.004  -0.005   7.780  -0.000  -0.000  14.508  -0.000  -0.000
 -0.002  -0.003  -0.000   7.780  -0.000  -0.000  14.507  -0.001
  0.001   0.001  -0.000  -0.000   7.780  -0.000  -0.001  14.508
 total augmentation occupancy for first ion, spin component:           1
  6.132  -2.428  -0.057  -0.042  -0.035   0.018   0.014   0.013
 -2.428   0.986   0.022   0.018   0.017  -0.008  -0.006  -0.006
 -0.057   0.022   3.161  -0.023  -0.058  -0.683   0.005   0.018
 -0.042   0.018  -0.023   3.184  -0.097   0.005  -0.692   0.031
 -0.035   0.017  -0.058  -0.097   3.166   0.018   0.031  -0.686
  0.018  -0.008  -0.683   0.005   0.018   0.162  -0.001  -0.005
  0.014  -0.006   0.005  -0.692   0.031  -0.001   0.165  -0.009
  0.013  -0.006   0.018   0.031  -0.686  -0.005  -0.009   0.163


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


    CHARGE:  cpu time      0.0119: real time      0.0119
    FORLOC:  cpu time      0.0007: real time      0.0007
    FORNL :  cpu time      0.0503: real time      0.0503
    STRESS:  cpu time      0.1718: real time      0.1719
    FORCOR:  cpu time      0.0237: real time      0.0238
    FORHAR:  cpu time      0.0026: real time      0.0026
    MIXING:  cpu time      0.0009: real time      0.0009
    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     5.67535     5.63312     5.83678    -0.17866    -0.19360    -0.24925
  E(xc)     -25.77170   -25.77365   -25.76970     0.01599     0.01019     0.02331
  Local     -30.20921   -29.93630   -31.22940     1.90187     0.98839     3.04102
  n-local    75.82360    75.82436    75.91238    -0.39077    -0.17321    -0.62129
  augment   -10.73026   -10.73519   -10.72869     0.01898     0.02488     0.02370
  Kinetic    60.88113    60.93244    60.62070     0.23127    -0.20134     0.44588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.62471     2.61224     2.39035    -0.20362    -0.29392    -0.30325
  in kB     105.32086   104.82049    95.91658    -8.17065   -11.79383   -12.16849
  external pressure =      102.02 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
 -----------------------------------------------------------------------------------------------
   -.915E+00 -.310E+00 -.405E+00   0.674E+00 0.469E+00 0.446E+00   0.304E+00 0.522E+00 0.350E+00   0.395E-08 0.204E-07 0.764E-08
   0.915E+00 0.310E+00 0.405E+00   -.674E+00 -.469E+00 -.446E+00   -.304E+00 -.522E+00 -.350E+00   -.388E-08 -.202E-07 -.771E-08
 -----------------------------------------------------------------------------------------------
   -.230E-07 -.114E-07 0.281E-08   0.222E-15 0.000E+00 -.333E-15   0.110E-06 -.428E-06 -.232E-06   0.650E-10 0.132E-09 -.616E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.063012      0.681186      0.391350
      1.35381      1.39730      1.38904        -0.063012     -0.681186     -0.391350
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.26157327 eV

  energy  without entropy=       -8.26059998  energy(sigma->0) =       -8.26108662
 


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


    POTLOK:  cpu time      0.0649: real time      0.0649


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


     LOOP+:  cpu time      3.1008: real time      3.2471
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    39203. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        744. kBytes
   fftplans                                :       4990. kBytes
   grid                                    :       2932. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        531. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.643
                            User time (sec):        3.358
                          System time (sec):        0.285
                         Elapsed time (sec):        5.624
  
                   Maximum memory used (kb):      261852.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        31533
                          Major page faults:            2
                 Voluntary context switches:         1154
