 vasp.6.6.1 17Jul2026 (build Oct 20 2026 13:43:16) complex                      
  
 executed on             LinuxIFC date 2026.10.20  14:03:29
 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-native
   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 = PE
   LHFCALC = .TRUE.
   AEXX = 0.25
   HFSCREEN = 0
   TIME = 0.4

 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
 
  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 PE
   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-native                          
 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     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   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:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 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      0.0004: real time      0.0004


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0166: real time      0.0166
    SETDIJ:  cpu time      0.0408: real time      0.0408
    TRIAL :  cpu time      0.0126: real time      0.0127
    CORREC:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0705: real time      0.0706

 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      0.0122: real time      0.0122
    CORREC:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0128: real time      0.0207

 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      0.0095: real time      0.0095
    CORREC:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0098: real time      0.0098

 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      0.0100: real time      0.0100
    CORREC:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0103: real time      0.0103

 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      0.0123: real time      0.0123
    SETDIJ:  cpu time      0.0336: real time      0.0336
    TRIAL :  cpu time      0.0325: real time      0.0325
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0111: real time      0.0114
    --------------------------------------------
      LOOP:  cpu time      0.0899: real time      0.0902

 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  =       -13.87636063
  PAW double counting   =       170.63472734     -143.81560629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.85028240
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.08419477 eV

  energy without entropy =       -0.08419477  energy(sigma->0) =       -0.08419477
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0319: real time      0.0319
    TRIAL :  cpu time      0.0201: real time      0.0201
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0096: real time      0.0096
    --------------------------------------------
      LOOP:  cpu time      0.0739: real time      0.0739

 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   =       -26.98578694
  -exchange      EXHF   =        17.55424800
  -V(xc)+E(xc)   XCENC  =       -12.35374703
  PAW double counting   =      1505.88138348    -1479.45066868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        20.18347224
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.49785715 eV

  energy without entropy =        2.49785715  energy(sigma->0) =        2.49785715
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0119: real time      0.0119
    SETDIJ:  cpu time      0.0320: real time      0.0320
    TRIAL :  cpu time      0.0164: real time      0.0164
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0701: real time      0.0701

 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   =       -25.80578919
  -exchange      EXHF   =        17.43620552
  -V(xc)+E(xc)   XCENC  =       -12.43686054
  PAW double counting   =      1598.15823016    -1571.68422700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        18.88713762
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.22365267 eV

  energy without entropy =        2.22365267  energy(sigma->0) =        2.22365267
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0319: real time      0.0319
    TRIAL :  cpu time      0.0163: real time      0.0163
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0107: real time      0.0107
    --------------------------------------------
      LOOP:  cpu time      0.0714: real time      0.0714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709159E+00  (-0.8795975E-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   =       -24.56835213
  -exchange      EXHF   =        17.31054147
  -V(xc)+E(xc)   XCENC  =       -12.52535959
  PAW double counting   =      1682.77492851    -1656.25795725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        17.64997966
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.05273676 eV

  energy without entropy =        2.05273676  energy(sigma->0) =        2.05273676
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0338: real time      0.0338
    TRIAL :  cpu time      0.0281: real time      0.0281
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0145: real time      0.0145
    --------------------------------------------
      LOOP:  cpu time      0.0888: real time      0.0888

 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   =        17.21868453
  -V(xc)+E(xc)   XCENC  =       -12.58963159
  PAW double counting   =      1725.12319570    -1698.58031674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.84465692
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.98927732 eV

  energy without entropy =        1.98927732  energy(sigma->0) =        1.98927732
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0123: real time      0.0123
    SETDIJ:  cpu time      0.0339: real time      0.0339
    TRIAL :  cpu time      0.0233: real time      0.0233
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.0836: real time      0.0836

 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  =       -12.62715396
  PAW double counting   =      1727.95338392    -1701.40112417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.41741097
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.96298890 eV

  energy without entropy =        1.96298890  energy(sigma->0) =        1.96298890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0123: real time      0.0123
    SETDIJ:  cpu time      0.0337: real time      0.0337
    TRIAL :  cpu time      0.0172: real time      0.0172
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time      0.0732: real time      0.0732

 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  =       -12.64675378
  PAW double counting   =      1712.68421417    -1686.13104555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.21558612
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94929309 eV

  energy without entropy =        1.94929309  energy(sigma->0) =        1.94929309
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0119: real time      0.0119
    SETDIJ:  cpu time      0.0319: real time      0.0319
    TRIAL :  cpu time      0.0163: real time      0.0163
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0698: real time      0.0698

 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  =       -12.65664264
  PAW double counting   =      1695.83516368    -1669.28342952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.12432562
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94324424 eV

  energy without entropy =        1.94324424  energy(sigma->0) =        1.94324424
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0317: real time      0.0317
    TRIAL :  cpu time      0.0161: real time      0.0162
    CORREC:  cpu time      0.0003: real time      0.0002
    CHARGE:  cpu time      0.0133: real time      0.0133
    --------------------------------------------
      LOOP:  cpu time      0.0736: real time      0.0737

 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   =       -22.81044318
  -exchange      EXHF   =        17.11365370
  -V(xc)+E(xc)   XCENC  =       -12.66177080
  PAW double counting   =      1683.29751940    -1656.74694739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.08023390
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94120173 eV

  energy without entropy =        1.94120173  energy(sigma->0) =        1.94120173
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0317: real time      0.0317
    TRIAL :  cpu time      0.0161: 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      0.0696: real time      0.0696

 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   =       -22.77929626
  -exchange      EXHF   =        17.10974770
  -V(xc)+E(xc)   XCENC  =       -12.66457279
  PAW double counting   =      1675.33599687    -1648.78581137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.05563263
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94065288 eV

  energy without entropy =        1.94065288  energy(sigma->0) =        1.94065288
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0318: real time      0.0318
    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      0.0694: real time      0.0694

 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   =       -22.76091252
  -exchange      EXHF   =        17.10774336
  -V(xc)+E(xc)   XCENC  =       -12.66614098
  PAW double counting   =      1670.57611410    -1644.02579190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.04055394
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94052210 eV

  energy without entropy =        1.94052210  energy(sigma->0) =        1.94052210
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0320: real time      0.0320
    TRIAL :  cpu time      0.0160: real time      0.0160
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      0.0696: real time      0.0696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3721646E-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  =       -12.66700648
  PAW double counting   =      1667.44536946    -1640.89471045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.03135969
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94048488 eV

  energy without entropy =        1.94048488  energy(sigma->0) =        1.94048488
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0318: real time      0.0319
    TRIAL :  cpu time      0.0160: real time      0.0160
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      0.0694: real time      0.0694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1678086E-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   =       -22.74441398
  -exchange      EXHF   =        17.10644416
  -V(xc)+E(xc)   XCENC  =       -12.66746681
  PAW double counting   =      1665.26181047    -1638.71078657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02592474
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94046810 eV

  energy without entropy =        1.94046810  energy(sigma->0) =        1.94046810
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0122: real time      0.0122
    SETDIJ:  cpu time      0.0321: real time      0.0321
    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      0.0703: real time      0.0703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9047505E-05  (-0.6056911E-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  =       -12.66768259
  PAW double counting   =      1663.71891357    -1637.16758562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02305485
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045905 eV

  energy without entropy =        1.94045905  energy(sigma->0) =        1.94045905
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0119: real time      0.0119
    SETDIJ:  cpu time      0.0317: real time      0.0317
    TRIAL :  cpu time      0.0162: real time      0.0165
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0091: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time      0.0694: real time      0.0697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4355451E-05  (-0.2627446E-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  =       -12.66774389
  PAW double counting   =      1662.67912024    -1636.12758190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02197865
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045470 eV

  energy without entropy =        1.94045470  energy(sigma->0) =        1.94045470
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0119: real time      0.0119
    SETDIJ:  cpu time      0.0320: real time      0.0320
    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      0.0695: real time      0.0695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1841823E-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  =       -12.66771016
  PAW double counting   =      1662.06079558    -1635.50913661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02207408
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045286 eV

  energy without entropy =        1.94045286  energy(sigma->0) =        1.94045286
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0317: real time      0.0317
    TRIAL :  cpu time      0.0160: real time      0.0160
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0091: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time      0.0692: real time      0.0692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7810279E-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   =       -22.74222395
  -exchange      EXHF   =        17.10684875
  -V(xc)+E(xc)   XCENC  =       -12.66762808
  PAW double counting   =      1661.78065175    -1635.22893827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02278578
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045208 eV

  energy without entropy =        1.94045208  energy(sigma->0) =        1.94045208
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0317: real time      0.0317
    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      0.0695: real time      0.0695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3525916E-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   =       -22.74333898
  -exchange      EXHF   =        17.10701042
  -V(xc)+E(xc)   XCENC  =       -12.66753772
  PAW double counting   =      1661.72361466    -1635.17188294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02363019
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045172 eV

  energy without entropy =        1.94045172  energy(sigma->0) =        1.94045172
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0145: real time      0.0145
    SETDIJ:  cpu time      0.0370: real time      0.0370
    TRIAL :  cpu time      0.0197: real time      0.0197
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time      0.0812: real time      0.0812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556654E-06  (-0.7292842E-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   =        17.10712857
  -V(xc)+E(xc)   XCENC  =       -12.66746436
  PAW double counting   =      1661.76753123    -1635.21579538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02431841
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045157 eV

  energy without entropy =        1.94045157  energy(sigma->0) =        1.94045157
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0122: real time      0.0122
    SETDIJ:  cpu time      0.0319: real time      0.0319
    TRIAL :  cpu time      0.0161: real time      0.0161
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      0.0699: real time      0.0699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6229359E-07  (-0.2484730E-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   =       -22.74479964
  -exchange      EXHF   =        17.10720363
  -V(xc)+E(xc)   XCENC  =       -12.66741527
  PAW double counting   =      1661.83539838    -1635.28366186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02477017
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045151 eV

  energy without entropy =        1.94045151  energy(sigma->0) =        1.94045151
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0121: real time      0.0121
    SETDIJ:  cpu time      0.0318: real time      0.0318
    TRIAL :  cpu time      0.0163: real time      0.0163
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0699: real time      0.0699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2328149E-07  (-0.8990377E-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   =        17.10724550
  -V(xc)+E(xc)   XCENC  =       -12.66738718
  PAW double counting   =      1661.89332939    -1635.34159220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02501950
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045148 eV

  energy without entropy =        1.94045148  energy(sigma->0) =        1.94045148
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0317: real time      0.0317
    TRIAL :  cpu time      0.0160: real time      0.0160
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0097: real time      0.0097
    --------------------------------------------
      LOOP:  cpu time      0.0697: real time      0.0697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8411771E-08  (-0.4209968E-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   =        17.10726563
  -V(xc)+E(xc)   XCENC  =       -12.66737350
  PAW double counting   =      1661.93481594    -1635.38307763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02513257
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045147 eV

  energy without entropy =        1.94045147  energy(sigma->0) =        1.94045147
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0320: real time      0.0320
    TRIAL :  cpu time      0.0160: real time      0.0160
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0694: real time      0.0694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3815085E-08  (-0.2496402E-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  =       -12.66736837
  PAW double counting   =      1661.96205149    -1635.41031180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02516692
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045147 eV

  energy without entropy =        1.94045147  energy(sigma->0) =        1.94045147
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0318: real time      0.0318
    TRIAL :  cpu time      0.0159: real time      0.0159
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0091: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time      0.0691: real time      0.0691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1807354E-08  (-0.1638217E-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  =       -12.66736758
  PAW double counting   =      1661.97780355    -1635.42606265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02516428
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045147 eV

  energy without entropy =        1.94045147  energy(sigma->0) =        1.94045147
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0119: real time      0.0119
    SETDIJ:  cpu time      0.0318: real time      0.0318
    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      0.0695: real time      0.0696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065619E-08  (-0.1124647E-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  =       -12.66736849
  PAW double counting   =      1661.98523264    -1635.43349096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02515013
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045147 eV

  energy without entropy =        1.94045147  energy(sigma->0) =        1.94045147
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0120: real time      0.0120
    SETDIJ:  cpu time      0.0317: real time      0.0317
    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      0.0695: real time      0.0695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8535999E-09  (-0.7926812E-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  =       -12.66736970
  PAW double counting   =      1661.98742583    -1635.43568385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02513690
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045147 eV

  energy without entropy =        1.94045147  energy(sigma->0) =        1.94045147
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0120: real time      0.0120
    SETDIJ:  cpu time      0.0317: real time      0.0317
    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      0.0695: real time      0.0695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7634036E-09  (-0.5650536E-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  =       -12.66737068
  PAW double counting   =      1661.98712267    -1635.43538070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02512803
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045147 eV

  energy without entropy =        1.94045147  energy(sigma->0) =        1.94045147
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0319: real time      0.0320
    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      0.0695: real time      0.0695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6195151E-09  (-0.4049155E-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   =       -22.74526663
  -exchange      EXHF   =        17.10726876
  -V(xc)+E(xc)   XCENC  =       -12.66737133
  PAW double counting   =      1661.98606552    -1635.43432368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02512274
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045146 eV

  energy without entropy =        1.94045146  energy(sigma->0) =        1.94045146
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0119: real time      0.0119
    SETDIJ:  cpu time      0.0317: real time      0.0317
    TRIAL :  cpu time      0.0160: real time      0.0160
    CORREC:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0093: real time      0.0096
    --------------------------------------------
      LOOP:  cpu time      0.0693: real time      0.0697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4504379E-09  (-0.2917118E-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  =       -12.66737174
  PAW double counting   =      1661.98514484    -1635.43340312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02511956
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045146 eV

  energy without entropy =        1.94045146  energy(sigma->0) =        1.94045146
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0317: real time      0.0317
    TRIAL :  cpu time      0.0222: real time      0.0222
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0117: real time      0.0117
    --------------------------------------------
      LOOP:  cpu time      0.0781: real time      0.0781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3069580E-09  (-0.2112921E-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   =       -22.74525953
  -exchange      EXHF   =        17.10726765
  -V(xc)+E(xc)   XCENC  =       -12.66737199
  PAW double counting   =      1661.98454241    -1635.43280076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02511760
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045146 eV

  energy without entropy =        1.94045146  energy(sigma->0) =        1.94045146
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0122: real time      0.0122
    SETDIJ:  cpu time      0.0337: real time      0.0337
    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      0.0715: real time      0.0715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2100258E-09  (-0.1537319E-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  =       -12.66737214
  PAW double counting   =      1661.98419058    -1635.43244898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02511639
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045146 eV

  energy without entropy =        1.94045146  energy(sigma->0) =        1.94045146
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.0318: real time      0.0318
    TRIAL :  cpu time      0.0159: real time      0.0159
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0092: real time      0.0092
    --------------------------------------------
      LOOP:  cpu time      0.0693: real time      0.0693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1447873E-09  (-0.1122114E-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  =       -12.66737223
  PAW double counting   =      1661.98398679    -1635.43224521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02511567
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045146 eV

  energy without entropy =        1.94045146  energy(sigma->0) =        1.94045146
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0119: real time      0.0119
    SETDIJ:  cpu time      0.0318: real time      0.0318
    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      0.0695: real time      0.0695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082370E-09  (-0.8205295E-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   =        17.10726715
  -V(xc)+E(xc)   XCENC  =       -12.66737228
  PAW double counting   =      1661.98385681    -1635.43211525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02511528
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045146 eV

  energy without entropy =        1.94045146  energy(sigma->0) =        1.94045146
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0120: real time      0.0120
    SETDIJ:  cpu time      0.0319: real time      0.0319
    TRIAL :  cpu time      0.0163: real time      0.0163
    CORREC:  cpu time      0.0002: real time      0.0002
    EDDIAG:  cpu time      0.0144: real time      0.0144
    CHARGE:  cpu time      0.0096: real time      0.0096
    --------------------------------------------
      LOOP:  cpu time      0.0848: real time      0.0848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7724665E-10  (-0.6006599E-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   =       -22.74525609
  -exchange      EXHF   =        17.10726709
  -V(xc)+E(xc)   XCENC  =       -12.66737230
  PAW double counting   =      1661.98377527    -1635.43203372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.02511510
  atomic energy  EATOM  =       203.04200358
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.94045146 eV

  energy without entropy =        1.94045146  energy(sigma->0) =        1.94045146
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.8912


 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 :   5.7690     XC(G=0):  -7.0999     alpha+bet :-12.0139

 val. band max:        5.4187255830   @ k =   0.0000   0.0000   0.0000
 cond. band min:      10.2124284037   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      4.7937028207
 Fermi energy:         5.7690422500

 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      34.1129      0.00000
     22      34.3262      0.00000
     23      35.1507      0.00000
     24      37.1417      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      0.0006: real time      0.0006
    FORHF :  cpu time      0.0186: real time      0.0186
    FORNL :  cpu time      0.0494: real time      0.0494
    STRESS:  cpu time      0.1524: real time      0.1525
    FORCOR:  cpu time      0.0123: real time      0.0123
    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   389.25260    -7.30034     0.57581   -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
 -----------------------------------------------------------------------------------------------
   -.334E-05 -.761E-05 0.550E-05   0.222E-15 0.000E+00 -.333E-15   0.314E-05 0.863E-05 -.126E-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      0.000002     -0.000009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         1.94045146 eV

  energy  without entropy=        1.94045146  energy(sigma->0) =        1.94045146
 


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


    POTLOK:  cpu time      0.0435: real time      0.0435


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


     LOOP+:  cpu time      2.8856: real time      2.9184
    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):        3.357
                            User time (sec):        3.102
                          System time (sec):        0.255
                         Elapsed time (sec):        4.005
  
                   Maximum memory used (kb):      275280.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        43422
                          Major page faults:            2
                 Voluntary context switches:         1165
