 vasp.6.6.1 17Jul2026 (build Oct 20 2026 13:43:16) complex                      
  
 executed on             LinuxIFC date 2026.10.20  14:03:49
 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-pbe0-libxc
   ENCUT = 600
   PREC = Accurate
   EDIFF = 1E-10
   NELM = 250
   ALGO = Damped
   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
   LHFCALC = .TRUE.
   AEXX = 0.25
   HFSCREEN = 0
   TIME = 0.4
   LIBXC1 = HYB_GGA_XC_PBEH

 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:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.182912893  0.184612827  0.181902325     1.000000000 -0.000000000  0.000000000
     0.184731916 -0.186448756  0.184612827     0.000000000  1.000000000  0.000000000
     0.184612827  0.185418652 -0.183592867     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.317218345  0.320890815  0.319637784

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 WARNING: full set of k-points will be restricted to regular points only.

 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      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-pbe0-libxc                           
 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  =     53    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    coefficients multiplying the functional components
   LIBXC   =     T    Libxc version 7.1.2      
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    long-range HF fraction AEXX, short-range HF fraction BEXX
   FOCKCORR=     1    mode to apply convergence corrections
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=   F    apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.2500 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution
   HFSCREEN=    0.0000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.0000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.7500 LDA exchange part
   BLDAX   =    0.0000 short-range LDA exchange part
   AGGAX   =    0.7500 GGA exchange part
   BGGAX   =    0.0000 short-range GGA exchange part
   AMGGAX  =    0.7500 meta-GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    1.0000 GGA correlation
   AMGGAC  =    1.0000 meta-GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC

 Parameters of functionals:
   HYB_GGA_XC_PBEH:
     P1 =  0.250000E+00
 
 Parameters of Libxc functionals:
   LIBXC(hyb_gga_xc_pbeh=406):
     P1(Mixing parameter) =  0.250000E+00
 
 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
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before 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
 no Harris-corrections to forces 
 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       1.000
 
 k-points in reciprocal lattice and weights: Validation mesh                         
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  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

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

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


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 24; NGY = 24; NGZ = 24

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.237 (default was   0.989)
       energy cutoff for augmentation   2400.0
 Maximum index for augmentation-charges in exchange         2750
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    38792. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        131. kBytes
   fftplans                                :       4990. kBytes
   grid                                    :       2932. kBytes
   one-center                              :          6. kBytes
   HF                                      :          4. kBytes
   nonlr-proj                              :        531. kBytes
   wavefun                                 :        198. 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      0.0169: real time      0.0169
    SETDIJ:  cpu time      0.0383: real time      0.0383
    TRIAL :  cpu time      0.0121: real time      0.0121
    CORREC:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0678: real time      0.0678

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.2328607E+03  (-0.5274673E+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  =       -18.59256991
  PAW double counting   =       176.24759923     -399.45759345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        42.23333887
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.86073054 eV

  energy without entropy =     -232.86073054  energy(sigma->0) =     -232.86073054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      0.0224: real time      0.0224
    CORREC:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0231: real time      0.0355

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.2538251E+02  (-0.2204656E+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  =       -18.59256991
  PAW double counting   =       176.24759923     -399.45759345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.85082899
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -258.24324043 eV

  energy without entropy =     -258.24324043  energy(sigma->0) =     -258.24324043
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      0.0124: real time      0.0124
    CORREC:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0127: real time      0.0127

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.1755832E+01  (-0.1667491E+01)
 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  =       -18.59256991
  PAW double counting   =       176.24759923     -399.45759345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.09499689
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -259.99907253 eV

  energy without entropy =     -259.99907253  energy(sigma->0) =     -259.99907253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      0.0101: real time      0.0102
    CORREC:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0104: real time      0.0104

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.2085401E+00  (-0.2052636E+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  =       -18.59256991
  PAW double counting   =       176.24759923     -399.45759345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        14.88645681
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -260.20761260 eV

  energy without entropy =     -260.20761260  energy(sigma->0) =     -260.20761260
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0236: real time      0.0236
    SETDIJ:  cpu time      0.0443: real time      0.0444
    TRIAL :  cpu time      0.0328: real time      0.0328
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0110: real time      0.0110
    --------------------------------------------
      LOOP:  cpu time      0.1122: real time      0.1122

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.2601234E+03  (-0.1652397E+00)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3375067 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   =        17.41426768
  -V(xc)+E(xc)   XCENC  =       -13.87636059
  PAW double counting   =       170.63472734     -143.81560629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.85028216
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.08419497 eV

  energy without entropy =       -0.08419497  energy(sigma->0) =       -0.08419497
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0234: real time      0.0234
    SETDIJ:  cpu time      0.0427: real time      0.0430
    TRIAL :  cpu time      0.0205: real time      0.0205
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0111: real time      0.0111
    --------------------------------------------
      LOOP:  cpu time      0.0983: real time      0.0987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2582052E+01  (-0.3315905E+00)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3284776 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -26.98578699
  -exchange      EXHF   =        17.55424800
  -V(xc)+E(xc)   XCENC  =       -12.35374704
  PAW double counting   =      1505.88141306    -1479.45069826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        20.18347194
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.49785680 eV

  energy without entropy =        2.49785680  energy(sigma->0) =        2.49785680
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0445: real time      0.0445
    TRIAL :  cpu time      0.0232: real time      0.0232
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0154: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time      0.1069: real time      0.1069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2742045E+00  (-0.2286455E+00)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3195362 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -25.80578922
  -exchange      EXHF   =        17.43620553
  -V(xc)+E(xc)   XCENC  =       -12.43686052
  PAW double counting   =      1598.15825847    -1571.68425531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        18.88713728
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.22365231 eV

  energy without entropy =        2.22365231  energy(sigma->0) =        2.22365231
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0268: real time      0.0268
    SETDIJ:  cpu time      0.0479: real time      0.0479
    TRIAL :  cpu time      0.0247: real time      0.0247
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0134: real time      0.0134
    --------------------------------------------
      LOOP:  cpu time      0.1163: real time      0.1163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709159E+00  (-0.8795976E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3139194 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -24.56835215
  -exchange      EXHF   =        17.31054147
  -V(xc)+E(xc)   XCENC  =       -12.52535973
  PAW double counting   =      1682.77495524    -1656.25798398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        17.64997946
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.05273639 eV

  energy without entropy =        2.05273639  energy(sigma->0) =        2.05273639
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0264: real time      0.0264
    SETDIJ:  cpu time      0.0439: real time      0.0439
    TRIAL :  cpu time      0.0166: real time      0.0166
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time      0.0968: real time      0.0968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6345944E-01  (-0.3378341E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3115231 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -23.69626759
  -exchange      EXHF   =        17.21868452
  -V(xc)+E(xc)   XCENC  =       -12.58963158
  PAW double counting   =      1725.12322015    -1698.58034119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.84465654
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.98927695 eV

  energy without entropy =        1.98927695  energy(sigma->0) =        1.98927695
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0425: real time      0.0425
    TRIAL :  cpu time      0.0162: real time      0.0162
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time      0.0920: real time      0.0920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2628842E-01  (-0.1720081E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3108503 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -23.21289345
  -exchange      EXHF   =        17.16440950
  -V(xc)+E(xc)   XCENC  =       -12.62715405
  PAW double counting   =      1727.95341212    -1701.40115238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.41741070
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.96298854 eV

  energy without entropy =        1.96298854  energy(sigma->0) =        1.96298854
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0424: real time      0.0424
    TRIAL :  cpu time      0.0163: real time      0.0163
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time      0.0920: real time      0.0920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1369581E-01  (-0.7879887E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3107312 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.97738095
  -exchange      EXHF   =        17.13571700
  -V(xc)+E(xc)   XCENC  =       -12.64675391
  PAW double counting   =      1712.68424545    -1686.13107682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.21558588
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94929273 eV

  energy without entropy =        1.94929273  energy(sigma->0) =        1.94929273
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0235: real time      0.0235
    SETDIJ:  cpu time      0.0425: real time      0.0425
    TRIAL :  cpu time      0.0162: real time      0.0162
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0919: real time      0.0920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6048859E-02  (-0.2785661E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3106803 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.86625968
  -exchange      EXHF   =        17.12113068
  -V(xc)+E(xc)   XCENC  =       -12.65664276
  PAW double counting   =      1695.83519577    -1669.28346161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.12432537
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94324387 eV

  energy without entropy =        1.94324387  energy(sigma->0) =        1.94324387
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0234: real time      0.0234
    SETDIJ:  cpu time      0.0427: real time      0.0427
    TRIAL :  cpu time      0.0161: real time      0.0161
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0921: real time      0.0921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2042502E-02  (-0.7829841E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3105964 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.81044317
  -exchange      EXHF   =        17.11365370
  -V(xc)+E(xc)   XCENC  =       -12.66177091
  PAW double counting   =      1683.29755102    -1656.74697901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.08023364
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94120137 eV

  energy without entropy =        1.94120137  energy(sigma->0) =        1.94120137
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0233: real time      0.0234
    SETDIJ:  cpu time      0.0426: real time      0.0426
    TRIAL :  cpu time      0.0162: real time      0.0162
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time      0.0921: real time      0.0921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5488583E-03  (-0.1930506E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3105019 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.77929625
  -exchange      EXHF   =        17.10974770
  -V(xc)+E(xc)   XCENC  =       -12.66457289
  PAW double counting   =      1675.33602773    -1648.78584223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.05563236
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94065251 eV

  energy without entropy =        1.94065251  energy(sigma->0) =        1.94065251
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0425: real time      0.0426
    TRIAL :  cpu time      0.0162: real time      0.0162
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      0.0918: real time      0.0918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307766E-03  (-0.5387538E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3104281 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.76091251
  -exchange      EXHF   =        17.10774336
  -V(xc)+E(xc)   XCENC  =       -12.66614107
  PAW double counting   =      1670.57614436    -1644.02582216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.04055367
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94052173 eV

  energy without entropy =        1.94052173  energy(sigma->0) =        1.94052173
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0234: real time      0.0234
    SETDIJ:  cpu time      0.0423: real time      0.0426
    TRIAL :  cpu time      0.0161: real time      0.0161
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0914: real time      0.0918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3721645E-04  (-0.2280065E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103803 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.75028907
  -exchange      EXHF   =        17.10680565
  -V(xc)+E(xc)   XCENC  =       -12.66700658
  PAW double counting   =      1667.44539970    -1640.89474070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.03135942
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94048452 eV

  energy without entropy =        1.94048452  energy(sigma->0) =        1.94048452
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0428: real time      0.0428
    TRIAL :  cpu time      0.0161: real time      0.0161
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0108: real time      0.0108
    --------------------------------------------
      LOOP:  cpu time      0.0934: real time      0.0934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1678087E-04  (-0.1219490E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74441397
  -exchange      EXHF   =        17.10644416
  -V(xc)+E(xc)   XCENC  =       -12.66746691
  PAW double counting   =      1665.26184091    -1638.71081701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02592447
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94046774 eV

  energy without entropy =        1.94046774  energy(sigma->0) =        1.94046774
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0244: real time      0.0244
    SETDIJ:  cpu time      0.0436: real time      0.0436
    TRIAL :  cpu time      0.0167: real time      0.0167
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0097: real time      0.0097
    --------------------------------------------
      LOOP:  cpu time      0.0949: real time      0.0949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9047506E-05  (-0.6056913E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103498 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74158560
  -exchange      EXHF   =        17.10638835
  -V(xc)+E(xc)   XCENC  =       -12.66768269
  PAW double counting   =      1663.71894420    -1637.16761625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02305458
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045869 eV

  energy without entropy =        1.94045869  energy(sigma->0) =        1.94045869
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0234: real time      0.0234
    SETDIJ:  cpu time      0.0427: real time      0.0427
    TRIAL :  cpu time      0.0166: real time      0.0166
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0932: real time      0.0932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4355458E-05  (-0.2627447E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103532 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74076450
  -exchange      EXHF   =        17.10649001
  -V(xc)+E(xc)   XCENC  =       -12.66774399
  PAW double counting   =      1662.67915093    -1636.12761259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02197839
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045433 eV

  energy without entropy =        1.94045433  energy(sigma->0) =        1.94045433
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0426: real time      0.0426
    TRIAL :  cpu time      0.0161: real time      0.0161
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0091: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time      0.0918: real time      0.0918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1841816E-05  (-0.1091891E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103598 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74118836
  -exchange      EXHF   =        17.10666224
  -V(xc)+E(xc)   XCENC  =       -12.66771026
  PAW double counting   =      1662.06082614    -1635.50916716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02207381
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045249 eV

  energy without entropy =        1.94045249  energy(sigma->0) =        1.94045249
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0232: real time      0.0232
    SETDIJ:  cpu time      0.0425: real time      0.0425
    TRIAL :  cpu time      0.0162: real time      0.0162
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0091: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0917: real time      0.0917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7810293E-06  (-0.4662740E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103652 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74222394
  -exchange      EXHF   =        17.10684875
  -V(xc)+E(xc)   XCENC  =       -12.66762818
  PAW double counting   =      1661.78068200    -1635.22896851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02278551
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045171 eV

  energy without entropy =        1.94045171  energy(sigma->0) =        1.94045171
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0423: real time      0.0423
    TRIAL :  cpu time      0.0161: real time      0.0161
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      0.0917: real time      0.0917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3525930E-06  (-0.1946898E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103683 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74333897
  -exchange      EXHF   =        17.10701042
  -V(xc)+E(xc)   XCENC  =       -12.66753782
  PAW double counting   =      1661.72364458    -1635.17191285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02362992
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045136 eV

  energy without entropy =        1.94045136  energy(sigma->0) =        1.94045136
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0234: real time      0.0234
    SETDIJ:  cpu time      0.0424: real time      0.0424
    TRIAL :  cpu time      0.0160: real time      0.0160
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      0.0916: real time      0.0916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556584E-06  (-0.7292844E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74422298
  -exchange      EXHF   =        17.10712856
  -V(xc)+E(xc)   XCENC  =       -12.66746446
  PAW double counting   =      1661.76756091    -1635.21582506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02431814
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045120 eV

  energy without entropy =        1.94045120  energy(sigma->0) =        1.94045120
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0234: real time      0.0234
    SETDIJ:  cpu time      0.0423: real time      0.0423
    TRIAL :  cpu time      0.0160: real time      0.0161
    CORREC:  cpu time      0.0002: real time      0.0003
    CHARGE:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time      0.0917: real time      0.0917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6230121E-07  (-0.2484732E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103702 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74479963
  -exchange      EXHF   =        17.10720363
  -V(xc)+E(xc)   XCENC  =       -12.66741537
  PAW double counting   =      1661.83542793    -1635.28369141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02476990
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045114 eV

  energy without entropy =        1.94045114  energy(sigma->0) =        1.94045114
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0428: real time      0.0428
    TRIAL :  cpu time      0.0161: real time      0.0161
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0919: real time      0.0919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2327870E-07  (-0.8990388E-08)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103702 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74511961
  -exchange      EXHF   =        17.10724549
  -V(xc)+E(xc)   XCENC  =       -12.66738728
  PAW double counting   =      1661.89335889    -1635.34162170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02501923
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045112 eV

  energy without entropy =        1.94045112  energy(sigma->0) =        1.94045112
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0232: real time      0.0232
    SETDIJ:  cpu time      0.0427: real time      0.0427
    TRIAL :  cpu time      0.0160: real time      0.0160
    CORREC:  cpu time      0.0003: real time      0.0002
    CHARGE:  cpu time      0.0166: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time      0.0991: real time      0.0991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8413821E-08  (-0.4209974E-08)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103700 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74526762
  -exchange      EXHF   =        17.10726562
  -V(xc)+E(xc)   XCENC  =       -12.66737360
  PAW double counting   =      1661.93484542    -1635.38310711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02513230
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045111 eV

  energy without entropy =        1.94045111  energy(sigma->0) =        1.94045111
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0240: real time      0.0240
    SETDIJ:  cpu time      0.0433: real time      0.0437
    TRIAL :  cpu time      0.0183: real time      0.0183
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time      0.0956: real time      0.0959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3809824E-08  (-0.2496405E-08)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103698 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74531600
  -exchange      EXHF   =        17.10727314
  -V(xc)+E(xc)   XCENC  =       -12.66736847
  PAW double counting   =      1661.96208100    -1635.41034131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02516665
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045110 eV

  energy without entropy =        1.94045110  energy(sigma->0) =        1.94045110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0425: real time      0.0425
    TRIAL :  cpu time      0.0160: real time      0.0160
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0103: real time      0.0103
    --------------------------------------------
      LOOP:  cpu time      0.0925: real time      0.0925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805507E-08  (-0.1638219E-08)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74531655
  -exchange      EXHF   =        17.10727433
  -V(xc)+E(xc)   XCENC  =       -12.66736768
  PAW double counting   =      1661.97783309    -1635.42609219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02516401
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045110 eV

  energy without entropy =        1.94045110  energy(sigma->0) =        1.94045110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0234: real time      0.0234
    SETDIJ:  cpu time      0.0423: real time      0.0423
    TRIAL :  cpu time      0.0165: real time      0.0165
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0919: real time      0.0919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1069260E-08  (-0.1124648E-08)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74530098
  -exchange      EXHF   =        17.10727304
  -V(xc)+E(xc)   XCENC  =       -12.66736859
  PAW double counting   =      1661.98526222    -1635.43352054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02514986
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045110 eV

  energy without entropy =        1.94045110  energy(sigma->0) =        1.94045110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0238: real time      0.0238
    SETDIJ:  cpu time      0.0426: real time      0.0426
    TRIAL :  cpu time      0.0160: real time      0.0160
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0921: real time      0.0921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8562111E-09  (-0.7926825E-09)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74528506
  -exchange      EXHF   =        17.10727127
  -V(xc)+E(xc)   XCENC  =       -12.66736980
  PAW double counting   =      1661.98745543    -1635.43571345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02513663
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045110 eV

  energy without entropy =        1.94045110  energy(sigma->0) =        1.94045110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0234: real time      0.0234
    SETDIJ:  cpu time      0.0427: real time      0.0427
    TRIAL :  cpu time      0.0159: real time      0.0159
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0091: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time      0.0917: real time      0.0917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7561951E-09  (-0.5650545E-09)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74527373
  -exchange      EXHF   =        17.10726979
  -V(xc)+E(xc)   XCENC  =       -12.66737078
  PAW double counting   =      1661.98715229    -1635.43541033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02512776
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045110 eV

  energy without entropy =        1.94045110  energy(sigma->0) =        1.94045110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0234: real time      0.0234
    SETDIJ:  cpu time      0.0425: real time      0.0425
    TRIAL :  cpu time      0.0159: real time      0.0159
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time      0.0918: real time      0.0918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6228476E-09  (-0.4049162E-09)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74526662
  -exchange      EXHF   =        17.10726876
  -V(xc)+E(xc)   XCENC  =       -12.66737143
  PAW double counting   =      1661.98609514    -1635.43435330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02512247
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045110 eV

  energy without entropy =        1.94045110  energy(sigma->0) =        1.94045110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0425: real time      0.0425
    TRIAL :  cpu time      0.0159: real time      0.0159
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0914: real time      0.0914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4489955E-09  (-0.2917123E-09)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74526225
  -exchange      EXHF   =        17.10726808
  -V(xc)+E(xc)   XCENC  =       -12.66737184
  PAW double counting   =      1661.98517446    -1635.43343273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02511929
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045110 eV

  energy without entropy =        1.94045110  energy(sigma->0) =        1.94045110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0235: real time      0.0235
    SETDIJ:  cpu time      0.0424: real time      0.0424
    TRIAL :  cpu time      0.0163: real time      0.0163
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0919: real time      0.0920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3090825E-09  (-0.2112925E-09)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74525952
  -exchange      EXHF   =        17.10726765
  -V(xc)+E(xc)   XCENC  =       -12.66737209
  PAW double counting   =      1661.98457201    -1635.43283037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02511733
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045110 eV

  energy without entropy =        1.94045110  energy(sigma->0) =        1.94045110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0235: real time      0.0235
    SETDIJ:  cpu time      0.0425: real time      0.0425
    TRIAL :  cpu time      0.0160: real time      0.0160
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0918: real time      0.0918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2098339E-09  (-0.1537322E-09)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74525785
  -exchange      EXHF   =        17.10726739
  -V(xc)+E(xc)   XCENC  =       -12.66737224
  PAW double counting   =      1661.98422019    -1635.43247859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02511612
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045110 eV

  energy without entropy =        1.94045110  energy(sigma->0) =        1.94045110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0426: real time      0.0427
    TRIAL :  cpu time      0.0158: real time      0.0158
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0915: real time      0.0916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1469473E-09  (-0.1122116E-09)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74525687
  -exchange      EXHF   =        17.10726723
  -V(xc)+E(xc)   XCENC  =       -12.66737233
  PAW double counting   =      1661.98401640    -1635.43227483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02511540
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045110 eV

  energy without entropy =        1.94045110  energy(sigma->0) =        1.94045110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0233: real time      0.0233
    SETDIJ:  cpu time      0.0427: real time      0.0427
    TRIAL :  cpu time      0.0160: real time      0.0160
    CORREC:  cpu time      0.0002: real time      0.0002
    EDDIAG:  cpu time      0.0142: real time      0.0142
    CHARGE:  cpu time      0.0106: real time      0.0106
    --------------------------------------------
      LOOP:  cpu time      0.1074: real time      0.1074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9867662E-10  (-0.8205309E-10)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.3103697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.37238152
  Ewald energy   TEWEN  =      -228.74542902
  -Hartree energ DENC   =       -22.74525634
  -exchange      EXHF   =        17.10726711
  -V(xc)+E(xc)   XCENC  =       -12.66737238
  PAW double counting   =      1661.98388642    -1635.43214486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02511501
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045110 eV

  energy without entropy =        1.94045110  energy(sigma->0) =        1.94045110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.8576


 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -77.7247       2 -77.7247
 
 
 
 E-fermi :   5.7701     XC(G=0):  -7.0999     alpha+bet :-12.0139

 val. band max:        5.4187255892   @ k =   0.0000   0.0000   0.0000
 cond. band min:      10.2124283912   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7937028020
 Fermi energy:         5.7700775609

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3704      2.00000
      2       4.8028      2.00000
      3       5.1614      2.00000
      4       5.4187      2.00000
      5      10.2124      0.00000
      6      10.3782      0.00000
      7      10.4472      0.00000
      8      11.7281      0.00000
      9      14.9546      0.00000
     10      15.3635      0.00000
     11      15.5269      0.00000
     12      18.3107      0.00000
     13      18.6124      0.00000
     14      18.7486      0.00000
     15      22.1756      0.00000
     16      31.1699      0.00000
     17      31.2667      0.00000
     18      31.5827      0.00000
     19      32.7070      0.00000
     20      32.8605      0.00000
     21      34.1131      0.00000
     22      34.3266      0.00000
     23      35.1981      0.00000
     24      37.1444      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
 17.648  24.623  -0.005  -0.002   0.001  -0.009  -0.004   0.003
 24.623  34.358  -0.007  -0.003   0.002  -0.012  -0.006   0.004
 -0.005  -0.007   4.043   0.000   0.000   7.535   0.000   0.000
 -0.002  -0.003   0.000   4.043   0.000   0.000   7.534   0.000
  0.001   0.002   0.000   0.000   4.043   0.000   0.000   7.535
 -0.009  -0.012   7.535   0.000   0.000  14.053   0.001   0.000
 -0.004  -0.006   0.000   7.534   0.000   0.001  14.052   0.000
  0.003   0.004   0.000   0.000   7.535   0.000   0.000  14.053
 total augmentation occupancy for first ion, spin component:           1
 12.646  -6.929  -0.062  -0.048  -0.047   0.020   0.016   0.017
 -6.929   3.797   0.020   0.016   0.016  -0.008  -0.007  -0.008
 -0.062   0.020   3.416  -0.017  -0.111  -0.654   0.000   0.034
 -0.048   0.016  -0.017   3.477  -0.195   0.000  -0.673   0.063
 -0.047   0.016  -0.111  -0.195   3.433   0.034   0.063  -0.659
  0.020  -0.008  -0.654   0.000   0.034   0.125   0.001  -0.009
  0.016  -0.007   0.000  -0.673   0.063   0.001   0.130  -0.017
  0.017  -0.008   0.034   0.063  -0.659  -0.009  -0.017   0.127


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


    FORLOC:  cpu time      0.0007: real time      0.0006
    FORHF :  cpu time      0.0220: real time      0.0220
    FORNL :  cpu time      0.0522: real time      0.0522
    STRESS:  cpu time      0.1522: real time      0.1522
    FORCOR:  cpu time      0.0238: real time      0.0238
    OFIELD:  cpu time      0.0001: real time      0.0001

  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     7.53001     7.48682     7.72842    -0.13860    -0.21725    -0.14820
  E(xc)     -20.51365   -20.51140   -20.51821     0.01839     0.01451     0.02702
  Local     -32.60706   -32.25821   -33.81344     1.96832     1.20104     3.02227
  n-local    63.99421    63.94281    64.10337    -0.46052    -0.33634    -0.68460
  augment    -7.63748    -7.63175    -7.65406     0.03934     0.03666     0.05575
  Kinetic    76.21935    76.18461    76.24996     0.20512     0.08455     0.26590
  Fock       -4.14483    -4.14719    -4.14371    -0.01170    -0.01959    -0.01444
  -------------------------------------------------------------------------------------
  Total       9.79634     9.73316     9.70060    -0.18193     0.01435    -0.44292
  in kB     393.09409   390.55887   389.25261    -7.30034     0.57580   -17.77288
  external pressure =      390.97 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                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.123E+01 0.349E+00 -.163E+00   0.674E+00 0.469E+00 0.446E+00   0.619E+00 0.421E+00 0.404E+00
   0.123E+01 -.349E+00 0.163E+00   -.674E+00 -.469E+00 -.446E+00   -.619E+00 -.421E+00 -.404E+00
 -----------------------------------------------------------------------------------------------
   -.540E-05 -.978E-05 0.471E-05   0.222E-15 0.000E+00 -.333E-15   0.511E-05 0.117E-04 -.132E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.059969      1.255146      0.695067
      1.35381      1.39730      1.38904        -0.059969     -1.255146     -0.695067
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000003     -0.000010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         1.94045110 eV

  energy  without entropy=        1.94045110  energy(sigma->0) =        1.94045110
 


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


    POTLOK:  cpu time      0.0666: real time      0.0666


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


     LOOP+:  cpu time      3.6167: real time      3.6641
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    51336. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        131. kBytes
   fftplans                                :       4990. kBytes
   grid                                    :       2932. kBytes
   one-center                              :          6. kBytes
   HF                                      :          4. kBytes
   nonlr-proj                              :       1395. kBytes
   wavefun                                 :        198. kBytes
   fock_wrk                                :      11680. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        4.117
                            User time (sec):        3.864
                          System time (sec):        0.253
                         Elapsed time (sec):        4.868
  
                   Maximum memory used (kb):      274876.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        42572
                          Major page faults:            6
                 Voluntary context switches:         1156
