 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.10.21  12:00:06
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  16 cores,    1 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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= 4 - approx SQRT( number of cores)                             |
|      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 !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  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
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: generated by phonopy                    
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =       11
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.250-   6 1.08   9 1.15
   2  0.000  0.000  0.500-   7 1.08  10 1.15
   3  0.000  0.000  0.750-   8 1.08  11 1.15
   4  0.000  0.000  1.000-   5 1.08  12 1.15
   5  0.000  0.000  0.064-   4 1.08
   6  0.000  0.000  0.314-   1 1.08
   7  0.000  0.000  0.564-   2 1.08
   8  0.000  0.000  0.814-   3 1.08
   9  1.000  0.000  0.182-   1 1.15
  10  0.000  0.000  0.432-   2 1.15
  11  0.000  0.000  0.682-   3 1.15
  12  0.000  0.000  0.932-   4 1.15
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    30.0000000000
 C/A-ratio  =     0.5643100190
  
  Lattice vectors:
  
 A1 = (  30.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  16.9293005714)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.029535      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      2 k-points in 1st BZ
 the following      2 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.50000000   1 t-inv F
  0.000000  0.000000  0.500000    0.50000000   2 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=     27
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10330
   dimension x,y,z NGX =   280 NGY =  280 NGZ =  160
   dimension x,y,z NGXF=   560 NGYF=  560 NGZF=  320
   support grid    NGXF=   560 NGYF=  560 NGZF=  320
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  15.52, 15.52, 15.71 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.03, 31.03, 31.42 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  generated by phonopy                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.  69.19 69.19 39.04*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =   1000;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-07   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   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   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
   ISYM   =      3    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 =****** mass=  -0.206E-25a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      40.0000    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
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     53    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   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 =  0.93E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    1269.70      8568.34
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.225840  0.426776  0.693948  0.051004
  Thomas-Fermi vector in A             =   1.013338
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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

 Exchange correlation treatment:
   GGA     =    B3    GGA type
   LEXCH   =    11    internal setting for exchange type
   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    short range full HF, long range fraction AEXX
   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    =    0.2000 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   =    0.8000 LDA exchange part
   AGGAX   =    0.7200 GGA exchange part
   ALDAC   =    0.1900 LDA correlation
   AGGAC   =    0.8100 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
 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 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            7
 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  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :    15236.37
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000 16.929300571     0.000000000  0.000000000  0.059069186

  length of vectors
    30.000000000 30.000000000 16.929300571     0.033333333  0.033333333  0.059069186


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      800.00
  volume of cell :    15236.37
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000 16.929300571     0.000000000  0.000000000  0.059069186

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.500
   0.00000000  0.00000000  0.02953459       0.500
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.500
   0.00000000  0.00000000  0.50000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.24989998
   0.00000000  0.00000000  0.49989998
   0.00000000  0.00000000  0.74989998
   0.00000000  0.00000000  0.99989998
   0.00000000  0.00000000  0.06378038
   0.00000000  0.00000000  0.31378038
   0.00000000  0.00000000  0.56378038
   0.00000000  0.00000000  0.81378038
   0.99970970  0.00000000  0.18188887
   0.00000000  0.00000000  0.43217917
   0.00000000  0.00000000  0.68217917
   0.00000000  0.00000000  0.93217917
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  4.23063186
   0.00000000  0.00000000  8.46295700
   0.00000000  0.00000000 12.69528214
   0.00000000  0.00000000 16.92760729
   0.00000000  0.00000000  1.07975716
   0.00000000  0.00000000  5.31208230
   0.00000000  0.00000000  9.54440744
   0.00000000  0.00000000 13.77673259
  29.99129099  0.00000000  3.07925133
   0.00000000  0.00000000  7.31649105
   0.00000000  0.00000000 11.54881619
   0.00000000  0.00000000 15.78114134
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  782787
 k-point  2 :   0.0000 0.0000 0.5000  plane waves:  783078

 maximum and minimum number of plane-waves per node :     49055    48762

 maximum number of plane-waves:    783078
 maximum index in each direction: 
   IXMAX=   69   IYMAX=   69   IZMAX=   39
   IXMIN=  -69   IYMIN=  -69   IZMIN=  -39


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


 FFT grid for exact exchange (Hartree Fock) 
  NGX =210; NGY =210; NGZ =120

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.874 (default was   0.699)
       energy cutoff for augmentation   3200.0
 for species   2 augmentation radius   0.650 (default was   0.520)
       energy cutoff for augmentation   3200.0
 for species   3 augmentation radius   0.886 (default was   0.709)
       energy cutoff for augmentation   3200.0

 real space projection operators:
  total allocation   :        669.45 KBytes
  max/ min on nodes  :        168.47          0.00

 Maximum index for augmentation-charges in exchange          231
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   877001. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      28194. kBytes
   fftplans  :     255870. kBytes
   grid      :     435626. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:        410. kBytes
   wavefun   :     126894. kBytes
 
     INWAV:  cpu time    2.4669: real time    2.4735
 Broyden mixing: mesh for mixing (old mesh)
   NGX =139   NGY =139   NGZ = 79
  (NGX  =560   NGY  =560   NGZ  =320)
  gives a total of ****** points

 initial charge density was supplied:
 number of electron      40.0000002 magnetization 
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          561 (set IRDMAX)


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


 initial charge from wavefunction
    FEWALD:  cpu time    0.0010: real time    0.0009


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


    POTLOK:  cpu time    8.3542: real time    8.3756
    SETDIJ:  cpu time    0.0680: real time    0.0682
    TRIAL :  cpu time   66.6563: real time   66.8303
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   76.1047: real time   76.3031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9454569E+02  (-0.7435733E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1964145 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.95566043
  -exchange      EXHF   =        88.37555007
  -V(xc)+E(xc)   XCENC  =       114.19440136
  PAW double counting   =      3770.42177507    -3779.92744878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -588.88690092
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.54569485 eV

  energy without entropy =      -94.54569485  energy(sigma->0) =      -94.54569485
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3404: real time    8.3616
    SETDIJ:  cpu time    0.0821: real time    0.0823
    TRIAL :  cpu time   66.7598: real time   66.9339
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.1478: real time   76.3458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5187211E-01  (-0.3062950E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1943194 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3573.58819020
  -exchange      EXHF   =        88.38028053
  -V(xc)+E(xc)   XCENC  =       114.13533736
  PAW double counting   =      3745.56585391    -3755.05389479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.26954255
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.59756697 eV

  energy without entropy =      -94.59756697  energy(sigma->0) =      -94.59756697
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3533: real time    8.3743
    SETDIJ:  cpu time    0.1543: real time    0.1547
    TRIAL :  cpu time   67.0725: real time   67.2484
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.5458: real time   76.7455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2057412E-01  (-0.1220985E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1963876 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3573.36829967
  -exchange      EXHF   =        88.41230317
  -V(xc)+E(xc)   XCENC  =       114.12560813
  PAW double counting   =      3724.65259806    -3734.13506206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.53787748
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.61814108 eV

  energy without entropy =      -94.61814108  energy(sigma->0) =      -94.61814108
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3613: real time    8.3827
    SETDIJ:  cpu time    0.0659: real time    0.0661
    TRIAL :  cpu time   66.5597: real time   66.7791
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.9529: real time   76.1962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8459661E-02  (-0.4827495E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1991108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.27669099
  -exchange      EXHF   =        88.45903890
  -V(xc)+E(xc)   XCENC  =       114.16487780
  PAW double counting   =      3712.27319317    -3721.76381353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.71579488
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.62660075 eV

  energy without entropy =      -94.62660075  energy(sigma->0) =      -94.62660075
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3455: real time    8.3674
    SETDIJ:  cpu time    0.0867: real time    0.0869
    TRIAL :  cpu time   66.8450: real time   67.0173
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   76.2427: real time   76.4397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3271424E-02  (-0.1923971E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2010222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.74874534
  -exchange      EXHF   =        88.47941640
  -V(xc)+E(xc)   XCENC  =       114.18446113
  PAW double counting   =      3706.44374169    -3715.94192081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.27941402
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.62987217 eV

  energy without entropy =      -94.62987217  energy(sigma->0) =      -94.62987217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3459: real time    8.3675
    SETDIJ:  cpu time    0.0758: real time    0.0760
    TRIAL :  cpu time   66.7475: real time   66.9199
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9656
    --------------------------------------------
      LOOP:  cpu time   76.1328: real time   76.3297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277975E-02  (-0.6750008E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2020490 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.69343558
  -exchange      EXHF   =        88.47866834
  -V(xc)+E(xc)   XCENC  =       114.18102680
  PAW double counting   =      3705.35746880    -3714.85913697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.32833031
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63115015 eV

  energy without entropy =      -94.63115015  energy(sigma->0) =      -94.63115015
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3408: real time    8.3628
    SETDIJ:  cpu time    0.2341: real time    0.2347
    TRIAL :  cpu time   67.0307: real time   67.2044
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.5720: real time   76.7706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4379812E-03  (-0.2399023E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2026464 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.58676210
  -exchange      EXHF   =        88.47620401
  -V(xc)+E(xc)   XCENC  =       114.17713101
  PAW double counting   =      3707.14655576    -3716.64965627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.42764930
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63158813 eV

  energy without entropy =      -94.63158813  energy(sigma->0) =      -94.63158813
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3482: real time    8.3697
    SETDIJ:  cpu time    0.0840: real time    0.0842
    TRIAL :  cpu time   66.5236: real time   66.6962
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9631: real time    0.9654
    --------------------------------------------
      LOOP:  cpu time   75.9202: real time   76.1169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1558323E-03  (-0.8239473E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2030353 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.59184199
  -exchange      EXHF   =        88.47743333
  -V(xc)+E(xc)   XCENC  =       114.17789004
  PAW double counting   =      3709.60518411    -3719.10936294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.42363528
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63174396 eV

  energy without entropy =      -94.63174396  energy(sigma->0) =      -94.63174396
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3382: real time    8.3597
    SETDIJ:  cpu time    0.0867: real time    0.0869
    TRIAL :  cpu time   67.0921: real time   67.2646
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.4859: real time   76.6824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4854945E-04  (-0.3085641E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2032541 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.62812376
  -exchange      EXHF   =        88.47917681
  -V(xc)+E(xc)   XCENC  =       114.17944096
  PAW double counting   =      3711.44508601    -3720.95015631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.38980499
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63179251 eV

  energy without entropy =      -94.63179251  energy(sigma->0) =      -94.63179251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3379: real time    8.3596
    SETDIJ:  cpu time    0.0992: real time    0.0994
    TRIAL :  cpu time   66.6491: real time   66.8220
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.0516: real time   76.2487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2071886E-04  (-0.1206018E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033491 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.63536590
  -exchange      EXHF   =        88.47949503
  -V(xc)+E(xc)   XCENC  =       114.17991042
  PAW double counting   =      3712.56699724    -3722.07256551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.38287328
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63181323 eV

  energy without entropy =      -94.63181323  energy(sigma->0) =      -94.63181323
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3395: real time    8.3606
    SETDIJ:  cpu time    0.2195: real time    0.2204
    TRIAL :  cpu time   66.7573: real time   66.9436
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   76.2825: real time   76.4932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5832888E-05  (-0.4869820E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033892 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61814976
  -exchange      EXHF   =        88.47885602
  -V(xc)+E(xc)   XCENC  =       114.17908309
  PAW double counting   =      3713.15904094    -3722.66479983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39843830
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63181906 eV

  energy without entropy =      -94.63181906  energy(sigma->0) =      -94.63181906
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3422: real time    8.3635
    SETDIJ:  cpu time    0.0988: real time    0.0990
    TRIAL :  cpu time   66.7846: real time   66.9549
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9643: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.1902: real time   76.3847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4122991E-05  (-0.2195564E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033892 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61667120
  -exchange      EXHF   =        88.47871361
  -V(xc)+E(xc)   XCENC  =       114.17899863
  PAW double counting   =      3713.50251947    -3723.00836669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39960578
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182318 eV

  energy without entropy =      -94.63182318  energy(sigma->0) =      -94.63182318
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3432: real time    8.3646
    SETDIJ:  cpu time    0.0911: real time    0.0913
    TRIAL :  cpu time   67.0790: real time   67.2526
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   76.4778: real time   76.6755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3891046E-06  (-0.1082134E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033797 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61777763
  -exchange      EXHF   =        88.47871296
  -V(xc)+E(xc)   XCENC  =       114.17905000
  PAW double counting   =      3713.67461392    -3723.18046344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39854816
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182357 eV

  energy without entropy =      -94.63182357  energy(sigma->0) =      -94.63182357
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3328: real time    8.3539
    SETDIJ:  cpu time    0.1022: real time    0.1025
    TRIAL :  cpu time   66.7530: real time   66.9279
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9635: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   76.1520: real time   76.3509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8222460E-06  (-0.8105539E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033705 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61841244
  -exchange      EXHF   =        88.47872513
  -V(xc)+E(xc)   XCENC  =       114.17906756
  PAW double counting   =      3713.72495218    -3723.23077435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39797124
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182439 eV

  energy without entropy =      -94.63182439  energy(sigma->0) =      -94.63182439
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3443: real time    8.3654
    SETDIJ:  cpu time    0.1101: real time    0.1103
    TRIAL :  cpu time   66.7440: real time   66.9175
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9643: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   76.1636: real time   76.3608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3730111E-07  (-0.8201693E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033637 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61821752
  -exchange      EXHF   =        88.47871400
  -V(xc)+E(xc)   XCENC  =       114.17903907
  PAW double counting   =      3713.70836779    -3723.21416186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39815468
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182443 eV

  energy without entropy =      -94.63182443  energy(sigma->0) =      -94.63182443
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3391: real time    8.3602
    SETDIJ:  cpu time    0.0903: real time    0.0905
    TRIAL :  cpu time   66.7261: real time   66.9052
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.1209: real time   76.3237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4291633E-07  (-0.9338499E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033587 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61792886
  -exchange      EXHF   =        88.47870030
  -V(xc)+E(xc)   XCENC  =       114.17908566
  PAW double counting   =      3713.67078619    -3723.17656106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39849540
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182439 eV

  energy without entropy =      -94.63182439  energy(sigma->0) =      -94.63182439
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3427: real time    8.3638
    SETDIJ:  cpu time    0.0928: real time    0.0930
    TRIAL :  cpu time   66.9109: real time   67.0845
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9622: real time    0.9645
    --------------------------------------------
      LOOP:  cpu time   76.3090: real time   76.5063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4066756E-06  (-0.8293086E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033556 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61690999
  -exchange      EXHF   =        88.47866951
  -V(xc)+E(xc)   XCENC  =       114.17896768
  PAW double counting   =      3713.63387092    -3723.13963202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39937968
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182480 eV

  energy without entropy =      -94.63182480  energy(sigma->0) =      -94.63182480
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3398: real time    8.3615
    SETDIJ:  cpu time    0.2217: real time    0.2223
    TRIAL :  cpu time   66.6736: real time   66.8456
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.1996: real time   76.3962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2585980E-06  (-0.7057425E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033531 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61799044
  -exchange      EXHF   =        88.47870046
  -V(xc)+E(xc)   XCENC  =       114.17906214
  PAW double counting   =      3713.61220741    -3723.11796088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39843252
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182505 eV

  energy without entropy =      -94.63182505  energy(sigma->0) =      -94.63182505
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3417: real time    8.3632
    SETDIJ:  cpu time    0.0773: real time    0.0775
    TRIAL :  cpu time   66.7647: real time   66.9604
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9625: real time    0.9651
    --------------------------------------------
      LOOP:  cpu time   76.1481: real time   76.3681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3516616E-06  (-0.7142223E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033515 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61769646
  -exchange      EXHF   =        88.47869157
  -V(xc)+E(xc)   XCENC  =       114.17907099
  PAW double counting   =      3713.59791685    -3723.10366262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39873380
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3469: real time    8.3680
    SETDIJ:  cpu time    0.0936: real time    0.0938
    TRIAL :  cpu time   66.6809: real time   66.8661
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   76.0886: real time   76.2977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5848983E-06  (-0.6381339E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033514 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61696170
  -exchange      EXHF   =        88.47867173
  -V(xc)+E(xc)   XCENC  =       114.17897593
  PAW double counting   =      3713.58915178    -3723.09489262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39935800
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182412 eV

  energy without entropy =      -94.63182412  energy(sigma->0) =      -94.63182412
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3414: real time    8.3625
    SETDIJ:  cpu time    0.0843: real time    0.0845
    TRIAL :  cpu time   66.5467: real time   66.7192
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   75.9374: real time   76.1338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7127032E-06  (-0.5762552E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033512 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61809212
  -exchange      EXHF   =        88.47870461
  -V(xc)+E(xc)   XCENC  =       114.17909661
  PAW double counting   =      3713.58746475    -3723.09320587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39838159
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182483 eV

  energy without entropy =      -94.63182483  energy(sigma->0) =      -94.63182483
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3442: real time    8.3655
    SETDIJ:  cpu time    0.1622: real time    0.1626
    TRIAL :  cpu time   66.8304: real time   67.0062
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.3031: real time   76.5033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1663548E-06  (-0.6407501E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61745219
  -exchange      EXHF   =        88.47868360
  -V(xc)+E(xc)   XCENC  =       114.17900643
  PAW double counting   =      3713.58492372    -3723.09066359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39891141
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3391: real time    8.3602
    SETDIJ:  cpu time    0.0953: real time    0.0955
    TRIAL :  cpu time   66.8700: real time   67.0452
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9663
    --------------------------------------------
      LOOP:  cpu time   76.2684: real time   76.4676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2810434E-06  (-0.6055069E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033514 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61755026
  -exchange      EXHF   =        88.47868725
  -V(xc)+E(xc)   XCENC  =       114.17904128
  PAW double counting   =      3713.58530388    -3723.09104266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39885321
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182494 eV

  energy without entropy =      -94.63182494  energy(sigma->0) =      -94.63182494
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3365: real time    8.3579
    SETDIJ:  cpu time    0.0860: real time    0.0862
    TRIAL :  cpu time   66.7779: real time   66.9510
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.1655: real time   76.3625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2449219E-06  (-0.5203869E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61781090
  -exchange      EXHF   =        88.47869548
  -V(xc)+E(xc)   XCENC  =       114.17904944
  PAW double counting   =      3713.58534399    -3723.09108461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39860687
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3343: real time    8.3554
    SETDIJ:  cpu time    0.0972: real time    0.0974
    TRIAL :  cpu time   67.0054: real time   67.1813
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9635: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   76.4011: real time   76.6006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2748970E-06  (-0.6195400E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757909
  -exchange      EXHF   =        88.47868738
  -V(xc)+E(xc)   XCENC  =       114.17904738
  PAW double counting   =      3713.58556092    -3723.09130034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882944
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182442 eV

  energy without entropy =      -94.63182442  energy(sigma->0) =      -94.63182442
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3563: real time    8.3774
    SETDIJ:  cpu time    0.1822: real time    0.1829
    TRIAL :  cpu time   66.7499: real time   66.9226
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9665: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   76.2560: real time   76.4528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2051192E-06  (-0.6391714E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033514 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61730098
  -exchange      EXHF   =        88.47867968
  -V(xc)+E(xc)   XCENC  =       114.17902399
  PAW double counting   =      3713.58528589    -3723.09102454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39907704
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182422 eV

  energy without entropy =      -94.63182422  energy(sigma->0) =      -94.63182422
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3459: real time    8.3673
    SETDIJ:  cpu time    0.1038: real time    0.1041
    TRIAL :  cpu time   66.7314: real time   66.9045
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9636: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.1452: real time   76.3426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7364397E-06  (-0.5979665E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61784740
  -exchange      EXHF   =        88.47869738
  -V(xc)+E(xc)   XCENC  =       114.17903918
  PAW double counting   =      3713.58571773    -3723.09145845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39856218
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182496 eV

  energy without entropy =      -94.63182496  energy(sigma->0) =      -94.63182496
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3351: real time    8.3562
    SETDIJ:  cpu time    0.0944: real time    0.0946
    TRIAL :  cpu time   66.8276: real time   67.0038
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.2231: real time   76.4233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2700422E-06  (-0.6295909E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61777878
  -exchange      EXHF   =        88.47869206
  -V(xc)+E(xc)   XCENC  =       114.17906820
  PAW double counting   =      3713.58609646    -3723.09183557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39865584
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182469 eV

  energy without entropy =      -94.63182469  energy(sigma->0) =      -94.63182469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3425: real time    8.3640
    SETDIJ:  cpu time    0.1925: real time    0.1930
    TRIAL :  cpu time   66.7267: real time   66.8990
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9635: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   76.2256: real time   76.4225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7289827E-07  (-0.6016172E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61724582
  -exchange      EXHF   =        88.47867898
  -V(xc)+E(xc)   XCENC  =       114.17900061
  PAW double counting   =      3713.58481504    -3723.09055401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39910834
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182476 eV

  energy without entropy =      -94.63182476  energy(sigma->0) =      -94.63182476
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3411: real time    8.3623
    SETDIJ:  cpu time    0.0849: real time    0.0851
    TRIAL :  cpu time   66.7828: real time   66.9563
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   76.1739: real time   76.3715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6258506E-07  (-0.4893719E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61789933
  -exchange      EXHF   =        88.47869694
  -V(xc)+E(xc)   XCENC  =       114.17904869
  PAW double counting   =      3713.58587502    -3723.09161492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39851986
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3342: real time    8.3553
    SETDIJ:  cpu time    0.0938: real time    0.0940
    TRIAL :  cpu time   66.7177: real time   66.8910
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   76.1104: real time   76.3075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3037585E-06  (-0.5207211E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61786746
  -exchange      EXHF   =        88.47869637
  -V(xc)+E(xc)   XCENC  =       114.17909893
  PAW double counting   =      3713.58581678    -3723.09155638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39860201
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182500 eV

  energy without entropy =      -94.63182500  energy(sigma->0) =      -94.63182500
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3377: real time    8.3588
    SETDIJ:  cpu time    0.0851: real time    0.0853
    TRIAL :  cpu time   66.7701: real time   66.9432
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.1572: real time   76.3539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9082564E-06  (-0.5451836E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61677890
  -exchange      EXHF   =        88.47866417
  -V(xc)+E(xc)   XCENC  =       114.17895474
  PAW double counting   =      3713.58385417    -3723.08959212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39951493
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182409 eV

  energy without entropy =      -94.63182409  energy(sigma->0) =      -94.63182409
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3407: real time    8.3620
    SETDIJ:  cpu time    0.2277: real time    0.2283
    TRIAL :  cpu time   66.8357: real time   67.0094
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.3691: real time   76.5669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5433208E-06  (-0.5500509E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61810752
  -exchange      EXHF   =        88.47870473
  -V(xc)+E(xc)   XCENC  =       114.17909215
  PAW double counting   =      3713.58601290    -3723.09175312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39836254
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3402: real time    8.3615
    SETDIJ:  cpu time    0.0825: real time    0.0829
    TRIAL :  cpu time   66.9114: real time   67.1237
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   76.3015: real time   76.5378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1026865E-07  (-0.6825565E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759655
  -exchange      EXHF   =        88.47868682
  -V(xc)+E(xc)   XCENC  =       114.17903840
  PAW double counting   =      3713.58511610    -3723.09085534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880285
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3402: real time    8.3615
    SETDIJ:  cpu time    0.0955: real time    0.0957
    TRIAL :  cpu time   66.6496: real time   66.8231
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   76.0519: real time   76.2496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1817466E-06  (-0.6037303E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033513 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61721473
  -exchange      EXHF   =        88.47867782
  -V(xc)+E(xc)   XCENC  =       114.17901038
  PAW double counting   =      3713.58456090    -3723.09029898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39914900
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182483 eV

  energy without entropy =      -94.63182483  energy(sigma->0) =      -94.63182483
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3388: real time    8.3601
    SETDIJ:  cpu time    0.0895: real time    0.0898
    TRIAL :  cpu time   66.8875: real time   67.0606
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9656: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   76.2824: real time   76.4796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1503799E-06  (-0.5031641E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61804673
  -exchange      EXHF   =        88.47870213
  -V(xc)+E(xc)   XCENC  =       114.17907641
  PAW double counting   =      3713.58552263    -3723.09126311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39840508
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182498 eV

  energy without entropy =      -94.63182498  energy(sigma->0) =      -94.63182498
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3348: real time    8.3558
    SETDIJ:  cpu time    0.1466: real time    0.1470
    TRIAL :  cpu time   68.0437: real time   68.9433
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   77.4905: real time   78.4141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3753698E-06  (-0.5053551E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61740510
  -exchange      EXHF   =        88.47868206
  -V(xc)+E(xc)   XCENC  =       114.17904077
  PAW double counting   =      3713.58483303    -3723.09057151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39899263
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3430: real time    8.3638
    SETDIJ:  cpu time    0.0900: real time    0.0902
    TRIAL :  cpu time   66.8154: real time   66.9787
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.2153: real time   76.4019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2195861E-06  (-0.4624995E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033512 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61718150
  -exchange      EXHF   =        88.47867716
  -V(xc)+E(xc)   XCENC  =       114.17901515
  PAW double counting   =      3713.58440789    -3723.09014606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39918580
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182438 eV

  energy without entropy =      -94.63182438  energy(sigma->0) =      -94.63182438
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time    8.3465: real time    8.3666
    SETDIJ:  cpu time    0.0781: real time    0.0783
    TRIAL :  cpu time   66.7889: real time   66.9526
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   76.1792: real time   76.3655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3074979E-06  (-0.4277280E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61792651
  -exchange      EXHF   =        88.47869935
  -V(xc)+E(xc)   XCENC  =       114.17905035
  PAW double counting   =      3713.58526212    -3723.09100241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39849637
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182469 eV

  energy without entropy =      -94.63182469  energy(sigma->0) =      -94.63182469
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time    8.3469: real time    8.3673
    SETDIJ:  cpu time    0.2034: real time    0.2039
    TRIAL :  cpu time   66.8310: real time   66.9943
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.3471: real time   76.5336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1598860E-06  (-0.5164963E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033501 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61779275
  -exchange      EXHF   =        88.47869291
  -V(xc)+E(xc)   XCENC  =       114.17907655
  PAW double counting   =      3713.58529283    -3723.09103202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39865083
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182453 eV

  energy without entropy =      -94.63182453  energy(sigma->0) =      -94.63182453
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time    8.3458: real time    8.3658
    SETDIJ:  cpu time    0.0885: real time    0.0887
    TRIAL :  cpu time   66.7551: real time   66.9173
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9633: real time    0.9656
    --------------------------------------------
      LOOP:  cpu time   76.1531: real time   76.3378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1301019E-06  (-0.5345135E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033512 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61695246
  -exchange      EXHF   =        88.47867066
  -V(xc)+E(xc)   XCENC  =       114.17898833
  PAW double counting   =      3713.58402510    -3723.08976244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39938235
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182440 eV

  energy without entropy =      -94.63182440  energy(sigma->0) =      -94.63182440
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time    8.3506: real time    8.3706
    SETDIJ:  cpu time    0.0809: real time    0.0811
    TRIAL :  cpu time   66.8731: real time   67.0355
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.2708: real time   76.4558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3013797E-06  (-0.4360577E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61800013
  -exchange      EXHF   =        88.47869983
  -V(xc)+E(xc)   XCENC  =       114.17908149
  PAW double counting   =      3713.58529791    -3723.09103823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39845435
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time    8.3452: real time    8.3653
    SETDIJ:  cpu time    0.0939: real time    0.0941
    TRIAL :  cpu time   66.9309: real time   67.0974
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   76.3363: real time   76.5255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2036077E-06  (-0.4432584E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61745948
  -exchange      EXHF   =        88.47868388
  -V(xc)+E(xc)   XCENC  =       114.17903761
  PAW double counting   =      3713.58469999    -3723.09043864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39893664
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182450 eV

  energy without entropy =      -94.63182450  energy(sigma->0) =      -94.63182450
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time    8.3599: real time    8.3800
    SETDIJ:  cpu time    0.0741: real time    0.0743
    TRIAL :  cpu time   66.7462: real time   66.9091
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   76.1469: real time   76.3324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1344097E-06  (-0.4812228E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61739940
  -exchange      EXHF   =        88.47868296
  -V(xc)+E(xc)   XCENC  =       114.17901509
  PAW double counting   =      3713.58449226    -3723.09023112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39897320
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time    8.3498: real time    8.3699
    SETDIJ:  cpu time    0.0933: real time    0.0935
    TRIAL :  cpu time   66.7008: real time   66.8641
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.1096: real time   76.2956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1786048E-06  (-0.4600949E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61783827
  -exchange      EXHF   =        88.47869551
  -V(xc)+E(xc)   XCENC  =       114.17904611
  PAW double counting   =      3713.58537340    -3723.09111251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39857745
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182445 eV

  energy without entropy =      -94.63182445  energy(sigma->0) =      -94.63182445
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time    8.3491: real time    8.3693
    SETDIJ:  cpu time    0.0932: real time    0.0934
    TRIAL :  cpu time   66.8471: real time   67.0110
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   76.2548: real time   76.4415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4617373E-06  (-0.5522727E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61784637
  -exchange      EXHF   =        88.47869494
  -V(xc)+E(xc)   XCENC  =       114.17909707
  PAW double counting   =      3713.58524885    -3723.09098821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39861997
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182492 eV

  energy without entropy =      -94.63182492  energy(sigma->0) =      -94.63182492
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time    8.3451: real time    8.3655
    SETDIJ:  cpu time    0.0865: real time    0.0867
    TRIAL :  cpu time   66.7254: real time   66.9876
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0149: real time    1.0174
    --------------------------------------------
      LOOP:  cpu time   76.1725: real time   76.4578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3696714E-06  (-0.5997374E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61679940
  -exchange      EXHF   =        88.47866571
  -V(xc)+E(xc)   XCENC  =       114.17895518
  PAW double counting   =      3713.58348574    -3723.08922348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39949706
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time    8.3443: real time    8.3644
    SETDIJ:  cpu time    0.0841: real time    0.0843
    TRIAL :  cpu time   66.9628: real time   67.1256
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.3579: real time   76.5432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8761526E-07  (-0.5565848E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61817692
  -exchange      EXHF   =        88.47870504
  -V(xc)+E(xc)   XCENC  =       114.17910200
  PAW double counting   =      3713.58583998    -3723.09157996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39830338
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182446 eV

  energy without entropy =      -94.63182446  energy(sigma->0) =      -94.63182446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time    8.3481: real time    8.3681
    SETDIJ:  cpu time    0.0806: real time    0.0808
    TRIAL :  cpu time   66.8468: real time   67.0104
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.2411: real time   76.4273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2033698E-06  (-0.6111886E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61746419
  -exchange      EXHF   =        88.47868444
  -V(xc)+E(xc)   XCENC  =       114.17902361
  PAW double counting   =      3713.58449162    -3723.09023053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39891799
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182425 eV

  energy without entropy =      -94.63182425  energy(sigma->0) =      -94.63182425
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time    8.3542: real time    8.3743
    SETDIJ:  cpu time    0.0700: real time    0.0702
    TRIAL :  cpu time   66.8724: real time   67.0394
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.2669: real time   76.4565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1863018E-06  (-0.5768290E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033511 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61732309
  -exchange      EXHF   =        88.47868053
  -V(xc)+E(xc)   XCENC  =       114.17902949
  PAW double counting   =      3713.58453287    -3723.09027094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39906172
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182407 eV

  energy without entropy =      -94.63182407  energy(sigma->0) =      -94.63182407
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time    8.3504: real time    8.3707
    SETDIJ:  cpu time    0.1660: real time    0.1664
    TRIAL :  cpu time   66.9260: real time   67.1360
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   76.4079: real time   76.6411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2648021E-06  (-0.5286310E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033503 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61795430
  -exchange      EXHF   =        88.47869891
  -V(xc)+E(xc)   XCENC  =       114.17907179
  PAW double counting   =      3713.58526258    -3723.09100248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39848960
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182433 eV

  energy without entropy =      -94.63182433  energy(sigma->0) =      -94.63182433
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time    8.3506: real time    8.3721
    SETDIJ:  cpu time    0.0902: real time    0.0904
    TRIAL :  cpu time   66.7379: real time   66.9387
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.1458: real time   76.3709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3839923E-06  (-0.5424534E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61724341
  -exchange      EXHF   =        88.47867703
  -V(xc)+E(xc)   XCENC  =       114.17900724
  PAW double counting   =      3713.58441315    -3723.09015104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39911568
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182395 eV

  energy without entropy =      -94.63182395  energy(sigma->0) =      -94.63182395
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time    8.3462: real time    8.3673
    SETDIJ:  cpu time    0.0932: real time    0.0934
    TRIAL :  cpu time   66.6269: real time   66.7990
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.0340: real time   76.2297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3712548E-06  (-0.4816872E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61775126
  -exchange      EXHF   =        88.47869433
  -V(xc)+E(xc)   XCENC  =       114.17906459
  PAW double counting   =      3713.58498813    -3723.09072747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39868142
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182432 eV

  energy without entropy =      -94.63182432  energy(sigma->0) =      -94.63182432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time    8.3549: real time    8.3761
    SETDIJ:  cpu time    0.0965: real time    0.0968
    TRIAL :  cpu time   66.8930: real time   67.0672
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.3099: real time   76.5079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1227813E-06  (-0.4878820E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763295
  -exchange      EXHF   =        88.47868786
  -V(xc)+E(xc)   XCENC  =       114.17902516
  PAW double counting   =      3713.58484959    -3723.09058865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39875423
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182444 eV

  energy without entropy =      -94.63182444  energy(sigma->0) =      -94.63182444
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time    8.3446: real time    8.3657
    SETDIJ:  cpu time    0.1177: real time    0.1179
    TRIAL :  cpu time   66.4625: real time   66.7411
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   75.8931: real time   76.1954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3079990E-06  (-0.6106455E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033502 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61777194
  -exchange      EXHF   =        88.47869420
  -V(xc)+E(xc)   XCENC  =       114.17906244
  PAW double counting   =      3713.58500559    -3723.09074496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39865886
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182475 eV

  energy without entropy =      -94.63182475  energy(sigma->0) =      -94.63182475
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time    8.3532: real time    8.3750
    SETDIJ:  cpu time    0.0883: real time    0.0885
    TRIAL :  cpu time   66.8985: real time   67.0714
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   76.3058: real time   76.5031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5118213E-06  (-0.6556152E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61725967
  -exchange      EXHF   =        88.47867855
  -V(xc)+E(xc)   XCENC  =       114.17903058
  PAW double counting   =      3713.58456479    -3723.09030252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39912475
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182424 eV

  energy without entropy =      -94.63182424  energy(sigma->0) =      -94.63182424
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time    8.3549: real time    8.3769
    SETDIJ:  cpu time    0.0783: real time    0.0785
    TRIAL :  cpu time   66.8790: real time   67.0512
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9674: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   76.2806: real time   76.4776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6774235E-07  (-0.5017988E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61769277
  -exchange      EXHF   =        88.47869184
  -V(xc)+E(xc)   XCENC  =       114.17903630
  PAW double counting   =      3713.58478260    -3723.09052219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39870885
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182431 eV

  energy without entropy =      -94.63182431  energy(sigma->0) =      -94.63182431
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time    8.3505: real time    8.3720
    SETDIJ:  cpu time    0.0884: real time    0.0886
    TRIAL :  cpu time   67.1056: real time   67.2785
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.5121: real time   76.7092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9520363E-07  (-0.4172074E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61774565
  -exchange      EXHF   =        88.47869222
  -V(xc)+E(xc)   XCENC  =       114.17905829
  PAW double counting   =      3713.58508310    -3723.09082219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39867896
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182440 eV

  energy without entropy =      -94.63182440  energy(sigma->0) =      -94.63182440
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time    8.3448: real time    8.3664
    SETDIJ:  cpu time    0.1018: real time    0.1020
    TRIAL :  cpu time   66.8098: real time   66.9824
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   76.2231: real time   76.4201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9885161E-07  (-0.3655524E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61742142
  -exchange      EXHF   =        88.47868352
  -V(xc)+E(xc)   XCENC  =       114.17901996
  PAW double counting   =      3713.58458324    -3723.09032167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39895671
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182430 eV

  energy without entropy =      -94.63182430  energy(sigma->0) =      -94.63182430
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time    8.3467: real time    8.3682
    SETDIJ:  cpu time    0.0933: real time    0.0935
    TRIAL :  cpu time   66.7976: real time   66.9716
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.2038: real time   76.4019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7806966E-07  (-0.3643597E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61777658
  -exchange      EXHF   =        88.47869337
  -V(xc)+E(xc)   XCENC  =       114.17905462
  PAW double counting   =      3713.58502124    -3723.09076074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39864507
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182438 eV

  energy without entropy =      -94.63182438  energy(sigma->0) =      -94.63182438
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time    8.3460: real time    8.3676
    SETDIJ:  cpu time    0.1075: real time    0.1077
    TRIAL :  cpu time   66.8460: real time   67.0185
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.2667: real time   76.4639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3020887E-07  (-0.4325368E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760240
  -exchange      EXHF   =        88.47868870
  -V(xc)+E(xc)   XCENC  =       114.17902573
  PAW double counting   =      3713.58490373    -3723.09064240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878654
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182441 eV

  energy without entropy =      -94.63182441  energy(sigma->0) =      -94.63182441
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time    8.3472: real time    8.3686
    SETDIJ:  cpu time    0.2184: real time    0.2191
    TRIAL :  cpu time   66.7646: real time   66.9379
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.2962: real time   76.4940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8076995E-07  (-0.4523355E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61770449
  -exchange      EXHF   =        88.47869167
  -V(xc)+E(xc)   XCENC  =       114.17904097
  PAW double counting   =      3713.58496879    -3723.09070799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39870221
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182449 eV

  energy without entropy =      -94.63182449  energy(sigma->0) =      -94.63182449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time    8.3473: real time    8.3698
    SETDIJ:  cpu time    0.1733: real time    0.1738
    TRIAL :  cpu time   66.9196: real time   67.0924
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.4060: real time   76.6042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3169134E-07  (-0.4694877E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61782665
  -exchange      EXHF   =        88.47869486
  -V(xc)+E(xc)   XCENC  =       114.17906611
  PAW double counting   =      3713.58522147    -3723.09096071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39860838
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182452 eV

  energy without entropy =      -94.63182452  energy(sigma->0) =      -94.63182452
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time    8.3404: real time    8.3615
    SETDIJ:  cpu time    0.1221: real time    0.1224
    TRIAL :  cpu time   66.6951: real time   66.8678
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9661: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   76.1246: real time   76.3213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4860431E-06  (-0.4627489E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61722854
  -exchange      EXHF   =        88.47867860
  -V(xc)+E(xc)   XCENC  =       114.17901653
  PAW double counting   =      3713.58430794    -3723.09004608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39914126
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182404 eV

  energy without entropy =      -94.63182404  energy(sigma->0) =      -94.63182404
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time    8.3462: real time    8.3675
    SETDIJ:  cpu time    0.1225: real time    0.1228
    TRIAL :  cpu time   66.9207: real time   67.0949
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   76.3562: real time   76.5546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1895000E-06  (-0.4542083E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61773055
  -exchange      EXHF   =        88.47869183
  -V(xc)+E(xc)   XCENC  =       114.17905845
  PAW double counting   =      3713.58507009    -3723.09080928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39869354
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182423 eV

  energy without entropy =      -94.63182423  energy(sigma->0) =      -94.63182423
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time    8.3472: real time    8.3683
    SETDIJ:  cpu time    0.1111: real time    0.1114
    TRIAL :  cpu time   66.8242: real time   66.9974
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9658: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   76.2488: real time   76.4457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2016532E-07  (-0.4602779E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61765855
  -exchange      EXHF   =        88.47869036
  -V(xc)+E(xc)   XCENC  =       114.17901587
  PAW double counting   =      3713.58481193    -3723.09055117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39872141
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182421 eV

  energy without entropy =      -94.63182421  energy(sigma->0) =      -94.63182421
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time    8.3425: real time    8.3638
    SETDIJ:  cpu time    0.1192: real time    0.1195
    TRIAL :  cpu time   66.7100: real time   66.8836
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9658: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   76.1379: real time   76.3354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4823455E-06  (-0.4713259E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61773244
  -exchange      EXHF   =        88.47869269
  -V(xc)+E(xc)   XCENC  =       114.17909199
  PAW double counting   =      3713.58512780    -3723.09086672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39872677
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182469 eV

  energy without entropy =      -94.63182469  energy(sigma->0) =      -94.63182469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time    8.3491: real time    8.3704
    SETDIJ:  cpu time    0.1062: real time    0.1064
    TRIAL :  cpu time   66.7276: real time   66.9017
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9665: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   76.1503: real time   76.3484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5077541E-06  (-0.3981149E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033511 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61713844
  -exchange      EXHF   =        88.47867446
  -V(xc)+E(xc)   XCENC  =       114.17898359
  PAW double counting   =      3713.58415576    -3723.08989372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39919460
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182418 eV

  energy without entropy =      -94.63182418  energy(sigma->0) =      -94.63182418
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time    8.3404: real time    8.3615
    SETDIJ:  cpu time    0.2180: real time    0.2187
    TRIAL :  cpu time   66.6409: real time   66.8143
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9679: real time    0.9703
    --------------------------------------------
      LOOP:  cpu time   76.1677: real time   76.3652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2363267E-06  (-0.3538660E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61801827
  -exchange      EXHF   =        88.47870092
  -V(xc)+E(xc)   XCENC  =       114.17906530
  PAW double counting   =      3713.58533442    -3723.09107448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39842108
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182442 eV

  energy without entropy =      -94.63182442  energy(sigma->0) =      -94.63182442
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time    8.3449: real time    8.3663
    SETDIJ:  cpu time    0.1042: real time    0.1044
    TRIAL :  cpu time   67.0022: real time   67.1811
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   76.4182: real time   76.6214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5847187E-07  (-0.3568507E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61755082
  -exchange      EXHF   =        88.47868719
  -V(xc)+E(xc)   XCENC  =       114.17904535
  PAW double counting   =      3713.58485948    -3723.09059793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39885652
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182448 eV

  energy without entropy =      -94.63182448  energy(sigma->0) =      -94.63182448
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time    8.3449: real time    8.3659
    SETDIJ:  cpu time    0.1015: real time    0.1018
    TRIAL :  cpu time   66.8348: real time   67.0084
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   76.2482: real time   76.4458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7710696E-07  (-0.3624507E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760098
  -exchange      EXHF   =        88.47868881
  -V(xc)+E(xc)   XCENC  =       114.17901198
  PAW double counting   =      3713.58474455    -3723.09048358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877395
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182440 eV

  energy without entropy =      -94.63182440  energy(sigma->0) =      -94.63182440
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time    8.3432: real time    8.3643
    SETDIJ:  cpu time    0.0891: real time    0.0893
    TRIAL :  cpu time   66.7863: real time   66.9592
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9669: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   76.1868: real time   76.3838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4795857E-07  (-0.3847525E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61790035
  -exchange      EXHF   =        88.47869689
  -V(xc)+E(xc)   XCENC  =       114.17907170
  PAW double counting   =      3713.58536804    -3723.09110729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39854213
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182435 eV

  energy without entropy =      -94.63182435  energy(sigma->0) =      -94.63182435
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time    8.3414: real time    8.3631
    SETDIJ:  cpu time    0.2661: real time    0.2667
    TRIAL :  cpu time   66.7627: real time   66.9361
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.3357: real time   76.5337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1638828E-06  (-0.3919256E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760300
  -exchange      EXHF   =        88.47868816
  -V(xc)+E(xc)   XCENC  =       114.17902912
  PAW double counting   =      3713.58475225    -3723.09049133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878817
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182419 eV

  energy without entropy =      -94.63182419  energy(sigma->0) =      -94.63182419
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time    8.3421: real time    8.3632
    SETDIJ:  cpu time    0.0883: real time    0.0885
    TRIAL :  cpu time   66.6965: real time   66.8698
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9664: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   76.0945: real time   76.2914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6826622E-07  (-0.3375092E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764115
  -exchange      EXHF   =        88.47868985
  -V(xc)+E(xc)   XCENC  =       114.17904267
  PAW double counting   =      3713.58496417    -3723.09070305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876552
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182426 eV

  energy without entropy =      -94.63182426  energy(sigma->0) =      -94.63182426
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time    8.3400: real time    8.3614
    SETDIJ:  cpu time    0.0891: real time    0.0893
    TRIAL :  cpu time   66.7996: real time   66.9725
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.1961: real time   76.3930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4805306E-06  (-0.3454946E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762650
  -exchange      EXHF   =        88.47868943
  -V(xc)+E(xc)   XCENC  =       114.17905477
  PAW double counting   =      3713.58489882    -3723.09063783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879221
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182474 eV

  energy without entropy =      -94.63182474  energy(sigma->0) =      -94.63182474
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time    8.3420: real time    8.3631
    SETDIJ:  cpu time    0.1049: real time    0.1051
    TRIAL :  cpu time   66.7935: real time   66.9677
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.2084: real time   76.4064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5754382E-06  (-0.3340229E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61750764
  -exchange      EXHF   =        88.47868552
  -V(xc)+E(xc)   XCENC  =       114.17900726
  PAW double counting   =      3713.58467523    -3723.09041405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39885926
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182416 eV

  energy without entropy =      -94.63182416  energy(sigma->0) =      -94.63182416
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time    8.3410: real time    8.3624
    SETDIJ:  cpu time    0.1092: real time    0.1094
    TRIAL :  cpu time   66.8809: real time   67.0602
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.2970: real time   76.5006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5373458E-06  (-0.3088981E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61788303
  -exchange      EXHF   =        88.47869684
  -V(xc)+E(xc)   XCENC  =       114.17908037
  PAW double counting   =      3713.58529099    -3723.09103027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39856837
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time    8.3420: real time    8.3631
    SETDIJ:  cpu time    0.0946: real time    0.0948
    TRIAL :  cpu time   67.1576: real time   67.3341
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.5602: real time   76.7604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8353345E-06  (-0.3212017E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61750553
  -exchange      EXHF   =        88.47868551
  -V(xc)+E(xc)   XCENC  =       114.17901528
  PAW double counting   =      3713.58459707    -3723.09033599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39886899
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182386 eV

  energy without entropy =      -94.63182386  energy(sigma->0) =      -94.63182386
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time    8.3458: real time    8.3660
    SETDIJ:  cpu time    0.0921: real time    0.0923
    TRIAL :  cpu time   66.7903: real time   66.9565
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   76.1964: real time   76.3853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6591958E-06  (-0.3651678E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760246
  -exchange      EXHF   =        88.47868831
  -V(xc)+E(xc)   XCENC  =       114.17904440
  PAW double counting   =      3713.58498271    -3723.09072130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880496
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182452 eV

  energy without entropy =      -94.63182452  energy(sigma->0) =      -94.63182452
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time    8.3511: real time    8.3712
    SETDIJ:  cpu time    0.1735: real time    0.1740
    TRIAL :  cpu time   66.9000: real time   67.0632
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.3905: real time   76.5766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1620137E-06  (-0.3315076E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61768109
  -exchange      EXHF   =        88.47869115
  -V(xc)+E(xc)   XCENC  =       114.17905176
  PAW double counting   =      3713.58487343    -3723.09061269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39873570
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182436 eV

  energy without entropy =      -94.63182436  energy(sigma->0) =      -94.63182436
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time    8.3454: real time    8.3655
    SETDIJ:  cpu time    0.0965: real time    0.0967
    TRIAL :  cpu time   66.7493: real time   66.9113
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   76.1584: real time   76.3430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3239361E-06  (-0.2639470E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61748697
  -exchange      EXHF   =        88.47868487
  -V(xc)+E(xc)   XCENC  =       114.17899352
  PAW double counting   =      3713.58468484    -3723.09042360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39886612
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time    8.3510: real time    8.3711
    SETDIJ:  cpu time    0.0935: real time    0.0938
    TRIAL :  cpu time   66.7554: real time   66.9254
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9690
    --------------------------------------------
      LOOP:  cpu time   76.1670: real time   76.3596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1420253E-06  (-0.2839486E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61805011
  -exchange      EXHF   =        88.47870161
  -V(xc)+E(xc)   XCENC  =       114.17911705
  PAW double counting   =      3713.58561992    -3723.09135946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39844261
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182483 eV

  energy without entropy =      -94.63182483  energy(sigma->0) =      -94.63182483
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time    8.3456: real time    8.3681
    SETDIJ:  cpu time    0.0809: real time    0.0812
    TRIAL :  cpu time   66.6915: real time   66.8651
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   76.0857: real time   76.2845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7523872E-06  (-0.3803926E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61708174
  -exchange      EXHF   =        88.47867386
  -V(xc)+E(xc)   XCENC  =       114.17894275
  PAW double counting   =      3713.58394095    -3723.08967907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39920960
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182407 eV

  energy without entropy =      -94.63182407  energy(sigma->0) =      -94.63182407
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time    8.3890: real time    8.4111
    SETDIJ:  cpu time    0.1679: real time    0.1683
    TRIAL :  cpu time   66.7840: real time   66.9712
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   76.3086: real time   76.5208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8593724E-06  (-0.3731241E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61822275
  -exchange      EXHF   =        88.47870677
  -V(xc)+E(xc)   XCENC  =       114.17912624
  PAW double counting   =      3713.58586139    -3723.09160130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39828406
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182493 eV

  energy without entropy =      -94.63182493  energy(sigma->0) =      -94.63182493
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time    8.3450: real time    8.3661
    SETDIJ:  cpu time    0.1046: real time    0.1048
    TRIAL :  cpu time   66.8378: real time   67.0155
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9669: real time    0.9695
    --------------------------------------------
      LOOP:  cpu time   76.2547: real time   76.4563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9040486E-06  (-0.3431989E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61727180
  -exchange      EXHF   =        88.47867908
  -V(xc)+E(xc)   XCENC  =       114.17898153
  PAW double counting   =      3713.58429538    -3723.09003375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39906324
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182403 eV

  energy without entropy =      -94.63182403  energy(sigma->0) =      -94.63182403
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time    8.3349: real time    8.3670
    SETDIJ:  cpu time    0.0933: real time    0.0935
    TRIAL :  cpu time   66.7114: real time   66.9001
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   76.1070: real time   76.3306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6350656E-06  (-0.2648900E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61775190
  -exchange      EXHF   =        88.47869276
  -V(xc)+E(xc)   XCENC  =       114.17905505
  PAW double counting   =      3713.58520113    -3723.09094009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39867038
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time    8.3519: real time    8.3745
    SETDIJ:  cpu time    0.0826: real time    0.0828
    TRIAL :  cpu time   66.9911: real time   67.1896
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.3918: real time   76.6155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3894452E-06  (-0.2916171E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61778617
  -exchange      EXHF   =        88.47869368
  -V(xc)+E(xc)   XCENC  =       114.17906547
  PAW double counting   =      3713.58511939    -3723.09085868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39864673
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182428 eV

  energy without entropy =      -94.63182428  energy(sigma->0) =      -94.63182428
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time    8.3409: real time    8.3632
    SETDIJ:  cpu time    0.0976: real time    0.0978
    TRIAL :  cpu time   66.7214: real time   66.8982
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9690: real time    0.9713
    --------------------------------------------
      LOOP:  cpu time   76.1309: real time   76.3327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1560047E-06  (-0.3385025E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61741286
  -exchange      EXHF   =        88.47868359
  -V(xc)+E(xc)   XCENC  =       114.17898932
  PAW double counting   =      3713.58444842    -3723.09018722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39893416
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182412 eV

  energy without entropy =      -94.63182412  energy(sigma->0) =      -94.63182412
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time    8.3465: real time    8.3677
    SETDIJ:  cpu time    0.0912: real time    0.0914
    TRIAL :  cpu time   66.8356: real time   67.0086
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9656: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.2396: real time   76.4363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7496774E-06  (-0.3748642E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61809881
  -exchange      EXHF   =        88.47870276
  -V(xc)+E(xc)   XCENC  =       114.17910333
  PAW double counting   =      3713.58570313    -3723.09144287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39838118
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182487 eV

  energy without entropy =      -94.63182487  energy(sigma->0) =      -94.63182487
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time    8.3529: real time    8.3741
    SETDIJ:  cpu time    0.0877: real time    0.0882
    TRIAL :  cpu time   66.6909: real time   66.8665
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.0992: real time   76.2989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5354982E-06  (-0.3945552E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61722790
  -exchange      EXHF   =        88.47867724
  -V(xc)+E(xc)   XCENC  =       114.17898250
  PAW double counting   =      3713.58439181    -3723.09012979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39910697
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182433 eV

  energy without entropy =      -94.63182433  energy(sigma->0) =      -94.63182433
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time    8.3483: real time    8.3700
    SETDIJ:  cpu time    0.2222: real time    0.2227
    TRIAL :  cpu time   66.7524: real time   66.9281
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   76.2894: real time   76.4899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2998117E-06  (-0.3624115E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61793480
  -exchange      EXHF   =        88.47869844
  -V(xc)+E(xc)   XCENC  =       114.17907250
  PAW double counting   =      3713.58526756    -3723.09100727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39850984
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time    8.3441: real time    8.3653
    SETDIJ:  cpu time    0.0948: real time    0.0950
    TRIAL :  cpu time   66.7477: real time   66.9237
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   76.1534: real time   76.3534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2604288E-06  (-0.3763957E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762835
  -exchange      EXHF   =        88.47868951
  -V(xc)+E(xc)   XCENC  =       114.17901230
  PAW double counting   =      3713.58488101    -3723.09062007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39874806
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182489 eV

  energy without entropy =      -94.63182489  energy(sigma->0) =      -94.63182489
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time    8.3506: real time    8.3718
    SETDIJ:  cpu time    0.0851: real time    0.0853
    TRIAL :  cpu time   66.6980: real time   66.8837
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   76.1008: real time   76.3103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7334074E-07  (-0.3550194E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61781256
  -exchange      EXHF   =        88.47869430
  -V(xc)+E(xc)   XCENC  =       114.17905327
  PAW double counting   =      3713.58536232    -3723.09110122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39860971
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182482 eV

  energy without entropy =      -94.63182482  energy(sigma->0) =      -94.63182482
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time    8.3492: real time    8.3703
    SETDIJ:  cpu time    0.0832: real time    0.0834
    TRIAL :  cpu time   66.6811: real time   66.8613
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9690: real time    0.9716
    --------------------------------------------
      LOOP:  cpu time   76.0832: real time   76.2874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3893911E-07  (-0.3560443E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61775207
  -exchange      EXHF   =        88.47869270
  -V(xc)+E(xc)   XCENC  =       114.17907154
  PAW double counting   =      3713.58504187    -3723.09078117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39868651
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182486 eV

  energy without entropy =      -94.63182486  energy(sigma->0) =      -94.63182486
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time    8.4008: real time    8.4224
    SETDIJ:  cpu time    0.0941: real time    0.0943
    TRIAL :  cpu time   66.7431: real time   66.9149
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9678: real time    0.9704
    --------------------------------------------
      LOOP:  cpu time   76.2064: real time   76.4027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3776677E-06  (-0.3371108E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61717829
  -exchange      EXHF   =        88.47867648
  -V(xc)+E(xc)   XCENC  =       114.17897388
  PAW double counting   =      3713.58414694    -3723.08988519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39914708
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182448 eV

  energy without entropy =      -94.63182448  energy(sigma->0) =      -94.63182448
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time    8.3432: real time    8.3643
    SETDIJ:  cpu time    0.0950: real time    0.0952
    TRIAL :  cpu time   67.8593: real time   68.1031
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9658: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   77.2640: real time   77.5334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1530971E-06  (-0.3282065E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61815074
  -exchange      EXHF   =        88.47870468
  -V(xc)+E(xc)   XCENC  =       114.17912271
  PAW double counting   =      3713.58581423    -3723.09155401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39835029
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time    8.3452: real time    8.3683
    SETDIJ:  cpu time    0.0952: real time    0.0954
    TRIAL :  cpu time   66.6870: real time   66.9370
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   76.0951: real time   76.3710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7531016E-06  (-0.3964229E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61707817
  -exchange      EXHF   =        88.47867307
  -V(xc)+E(xc)   XCENC  =       114.17893914
  PAW double counting   =      3713.58394009    -3723.08967827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39920851
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182388 eV

  energy without entropy =      -94.63182388  energy(sigma->0) =      -94.63182388
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time    8.3460: real time    8.3732
    SETDIJ:  cpu time    0.0805: real time    0.0808
    TRIAL :  cpu time   66.6449: real time   66.9800
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9705
    --------------------------------------------
      LOOP:  cpu time   76.0385: real time   76.4052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6553191E-06  (-0.3892795E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61828304
  -exchange      EXHF   =        88.47870837
  -V(xc)+E(xc)   XCENC  =       114.17913713
  PAW double counting   =      3713.58602452    -3723.09176435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39823595
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182454 eV

  energy without entropy =      -94.63182454  energy(sigma->0) =      -94.63182454
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time    8.3599: real time    8.4093
    SETDIJ:  cpu time    0.0634: real time    0.0636
    TRIAL :  cpu time   66.8633: real time   67.0749
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.2540: real time   76.5178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1626763E-06  (-0.3512991E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61711115
  -exchange      EXHF   =        88.47867413
  -V(xc)+E(xc)   XCENC  =       114.17897963
  PAW double counting   =      3713.58394070    -3723.08967902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39921744
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182437 eV

  energy without entropy =      -94.63182437  energy(sigma->0) =      -94.63182437
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time    8.3478: real time    8.3714
    SETDIJ:  cpu time    0.0984: real time    0.0986
    TRIAL :  cpu time   66.6063: real time   66.8191
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9674: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   76.0203: real time   76.2595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8457846E-07  (-0.2750005E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61771256
  -exchange      EXHF   =        88.47869203
  -V(xc)+E(xc)   XCENC  =       114.17904952
  PAW double counting   =      3713.58511136    -3723.09085031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39870327
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182446 eV

  energy without entropy =      -94.63182446  energy(sigma->0) =      -94.63182446
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time    8.3508: real time    8.3736
    SETDIJ:  cpu time    0.0908: real time    0.0910
    TRIAL :  cpu time   66.6414: real time   66.8577
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   76.0494: real time   76.2910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003318E-06  (-0.3196500E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61781604
  -exchange      EXHF   =        88.47869500
  -V(xc)+E(xc)   XCENC  =       114.17906339
  PAW double counting   =      3713.58520149    -3723.09094079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39861639
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182456 eV

  energy without entropy =      -94.63182456  energy(sigma->0) =      -94.63182456
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time    8.3441: real time    8.3728
    SETDIJ:  cpu time    0.1668: real time    0.1673
    TRIAL :  cpu time   66.4417: real time   66.7163
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9681: real time    0.9704
    --------------------------------------------
      LOOP:  cpu time   75.9213: real time   76.2274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6353825E-06  (-0.3604989E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61738435
  -exchange      EXHF   =        88.47868182
  -V(xc)+E(xc)   XCENC  =       114.17902195
  PAW double counting   =      3713.58448547    -3723.09022387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39899371
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182392 eV

  energy without entropy =      -94.63182392  energy(sigma->0) =      -94.63182392
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time    8.3552: real time    8.3763
    SETDIJ:  cpu time    0.0769: real time    0.0857
    TRIAL :  cpu time   66.3070: real time   66.6801
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.7053: real time   76.1106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6536716E-06  (-0.3176251E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61774075
  -exchange      EXHF   =        88.47869301
  -V(xc)+E(xc)   XCENC  =       114.17904303
  PAW double counting   =      3713.58496266    -3723.09070195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39866934
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time    8.3482: real time    8.3769
    SETDIJ:  cpu time    0.0820: real time    0.0822
    TRIAL :  cpu time   66.4743: real time   66.8129
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9661: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.8712: real time   76.2410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3659807E-07  (-0.3093901E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61776584
  -exchange      EXHF   =        88.47869261
  -V(xc)+E(xc)   XCENC  =       114.17906186
  PAW double counting   =      3713.58510156    -3723.09084077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39866281
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time    8.3501: real time    8.3713
    SETDIJ:  cpu time    0.0862: real time    0.0864
    TRIAL :  cpu time   66.5816: real time   66.7548
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9598: real time    0.9621
    --------------------------------------------
      LOOP:  cpu time   75.9792: real time   76.1761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2156180E-06  (-0.3011305E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033511 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61733185
  -exchange      EXHF   =        88.47868085
  -V(xc)+E(xc)   XCENC  =       114.17899445
  PAW double counting   =      3713.58450402    -3723.09024214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39901850
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182440 eV

  energy without entropy =      -94.63182440  energy(sigma->0) =      -94.63182440
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time    8.3533: real time    8.3757
    SETDIJ:  cpu time    0.0089: real time    0.0089
    TRIAL :  cpu time   66.4261: real time   66.8066
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.8448: real time   76.2533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2082656E-06  (-0.3102269E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61809067
  -exchange      EXHF   =        88.47870274
  -V(xc)+E(xc)   XCENC  =       114.17911117
  PAW double counting   =      3713.58550631    -3723.09124628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39839665
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time    8.3393: real time    8.3684
    SETDIJ:  cpu time    0.1012: real time    0.1015
    TRIAL :  cpu time   66.4570: real time   66.8023
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   75.8628: real time   76.2398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2688707E-06  (-0.3385121E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61703926
  -exchange      EXHF   =        88.47867231
  -V(xc)+E(xc)   XCENC  =       114.17894549
  PAW double counting   =      3713.58394318    -3723.08968101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39925382
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182434 eV

  energy without entropy =      -94.63182434  energy(sigma->0) =      -94.63182434
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time    8.3477: real time    8.3690
    SETDIJ:  cpu time    0.0816: real time    0.0820
    TRIAL :  cpu time   66.5759: real time   66.7485
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   75.9728: real time   76.1695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5430679E-06  (-0.3088283E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61824852
  -exchange      EXHF   =        88.47870754
  -V(xc)+E(xc)   XCENC  =       114.17912960
  PAW double counting   =      3713.58590136    -3723.09164137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39826226
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182488 eV

  energy without entropy =      -94.63182488  energy(sigma->0) =      -94.63182488
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time    8.3523: real time    8.3742
    SETDIJ:  cpu time    0.0841: real time    0.0846
    TRIAL :  cpu time   66.5395: real time   66.9119
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   75.9443: real time   76.3415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8256252E-06  (-0.2502830E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61720823
  -exchange      EXHF   =        88.47867640
  -V(xc)+E(xc)   XCENC  =       114.17896824
  PAW double counting   =      3713.58417399    -3723.08991227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39911096
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182406 eV

  energy without entropy =      -94.63182406  energy(sigma->0) =      -94.63182406
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time    8.3384: real time    8.3677
    SETDIJ:  cpu time    0.0938: real time    0.0940
    TRIAL :  cpu time   66.5669: real time   66.9238
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9684: real time    0.9707
    --------------------------------------------
      LOOP:  cpu time   75.9679: real time   76.3567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9498526E-06  (-0.2349686E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61790654
  -exchange      EXHF   =        88.47869779
  -V(xc)+E(xc)   XCENC  =       114.17909523
  PAW double counting   =      3713.58536893    -3723.09110829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39856091
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182500 eV

  energy without entropy =      -94.63182500  energy(sigma->0) =      -94.63182500
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time    8.3482: real time    8.3699
    SETDIJ:  cpu time    0.0867: real time    0.0869
    TRIAL :  cpu time   66.6225: real time   66.8077
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   76.0253: real time   76.2351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9087294E-06  (-0.2716084E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61735854
  -exchange      EXHF   =        88.47868166
  -V(xc)+E(xc)   XCENC  =       114.17899511
  PAW double counting   =      3713.58445274    -3723.09019121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39899263
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182410 eV

  energy without entropy =      -94.63182410  energy(sigma->0) =      -94.63182410
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time    8.3474: real time    8.3690
    SETDIJ:  cpu time    0.0892: real time    0.0894
    TRIAL :  cpu time   66.6533: real time   66.8763
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9678: real time    0.9704
    --------------------------------------------
      LOOP:  cpu time   76.0584: real time   76.3058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8771231E-06  (-0.2764303E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61786609
  -exchange      EXHF   =        88.47869569
  -V(xc)+E(xc)   XCENC  =       114.17907156
  PAW double counting   =      3713.58527690    -3723.09101625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39857556
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182497 eV

  energy without entropy =      -94.63182497  energy(sigma->0) =      -94.63182497
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time    8.2044: real time    8.3832
    SETDIJ:  cpu time    0.0665: real time    0.0667
    TRIAL :  cpu time   66.4350: real time   66.7997
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9699: real time    0.9726
    --------------------------------------------
      LOOP:  cpu time   75.6763: real time   76.2226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4282565E-06  (-0.2710884E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759955
  -exchange      EXHF   =        88.47868869
  -V(xc)+E(xc)   XCENC  =       114.17902355
  PAW double counting   =      3713.58470958    -3723.09044875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878685
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time    8.3463: real time    8.3681
    SETDIJ:  cpu time    0.0890: real time    0.0893
    TRIAL :  cpu time   66.6201: real time   66.8038
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.0215: real time   76.2299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9809946E-07  (-0.2413109E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61770231
  -exchange      EXHF   =        88.47869196
  -V(xc)+E(xc)   XCENC  =       114.17905493
  PAW double counting   =      3713.58514590    -3723.09088470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39871901
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182445 eV

  energy without entropy =      -94.63182445  energy(sigma->0) =      -94.63182445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time    8.3478: real time    8.3696
    SETDIJ:  cpu time    0.0973: real time    0.0976
    TRIAL :  cpu time   66.5460: real time   66.7848
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.9577: real time   76.2211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8884399E-08  (-0.2486467E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033511 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61752853
  -exchange      EXHF   =        88.47868564
  -V(xc)+E(xc)   XCENC  =       114.17900795
  PAW double counting   =      3713.58476713    -3723.09050584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883957
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182446 eV

  energy without entropy =      -94.63182446  energy(sigma->0) =      -94.63182446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time    8.3536: real time    8.3837
    SETDIJ:  cpu time    0.0932: real time    0.0934
    TRIAL :  cpu time   66.2832: real time   66.6552
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   75.6978: real time   76.1028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3888254E-06  (-0.2602314E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61799339
  -exchange      EXHF   =        88.47870029
  -V(xc)+E(xc)   XCENC  =       114.17909285
  PAW double counting   =      3713.58534611    -3723.09108596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39847351
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182484 eV

  energy without entropy =      -94.63182484  energy(sigma->0) =      -94.63182484
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time    8.3547: real time    8.5242
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.5685: real time   66.7408
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.8917: real time   76.2361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7167837E-06  (-0.2574004E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61730038
  -exchange      EXHF   =        88.47867956
  -V(xc)+E(xc)   XCENC  =       114.17898787
  PAW double counting   =      3713.58444834    -3723.09018651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39904178
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182413 eV

  energy without entropy =      -94.63182413  energy(sigma->0) =      -94.63182413
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time    8.3476: real time    8.3688
    SETDIJ:  cpu time    0.0920: real time    0.0922
    TRIAL :  cpu time   66.7378: real time   66.9438
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9681: real time    0.9707
    --------------------------------------------
      LOOP:  cpu time   76.1461: real time   76.3761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3293635E-06  (-0.2407565E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61793631
  -exchange      EXHF   =        88.47869801
  -V(xc)+E(xc)   XCENC  =       114.17905889
  PAW double counting   =      3713.58537190    -3723.09111145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39849428
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182446 eV

  energy without entropy =      -94.63182446  energy(sigma->0) =      -94.63182446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time    8.3440: real time    8.3652
    SETDIJ:  cpu time    0.0844: real time    0.0846
    TRIAL :  cpu time   66.4761: real time   66.8727
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.8723: real time   76.2928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1431545E-08  (-0.2712213E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61773616
  -exchange      EXHF   =        88.47869284
  -V(xc)+E(xc)   XCENC  =       114.17905403
  PAW double counting   =      3713.58511239    -3723.09085144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39868488
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182446 eV

  energy without entropy =      -94.63182446  energy(sigma->0) =      -94.63182446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time    8.3453: real time    8.3738
    SETDIJ:  cpu time    0.0679: real time    0.0680
    TRIAL :  cpu time   66.5722: real time   66.8971
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   75.9523: real time   76.3084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1900403E-06  (-0.3001824E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61753272
  -exchange      EXHF   =        88.47868601
  -V(xc)+E(xc)   XCENC  =       114.17901848
  PAW double counting   =      3713.58475404    -3723.09049279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39884606
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182427 eV

  energy without entropy =      -94.63182427  energy(sigma->0) =      -94.63182427
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time    8.3503: real time    8.3715
    SETDIJ:  cpu time    0.0799: real time    0.0801
    TRIAL :  cpu time   66.7213: real time   66.9141
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9759
    --------------------------------------------
      LOOP:  cpu time   76.1163: real time   76.3425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2129200E-06  (-0.2539322E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61781883
  -exchange      EXHF   =        88.47869506
  -V(xc)+E(xc)   XCENC  =       114.17905639
  PAW double counting   =      3713.58513363    -3723.09087306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39860645
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182448 eV

  energy without entropy =      -94.63182448  energy(sigma->0) =      -94.63182448
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time    8.3553: real time    8.3764
    SETDIJ:  cpu time    0.0774: real time    0.0775
    TRIAL :  cpu time   66.3855: real time   66.7605
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.7860: real time   76.1847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3281398E-06  (-0.2440975E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764495
  -exchange      EXHF   =        88.47868998
  -V(xc)+E(xc)   XCENC  =       114.17904173
  PAW double counting   =      3713.58499742    -3723.09073627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876082
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182415 eV

  energy without entropy =      -94.63182415  energy(sigma->0) =      -94.63182415
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time    8.3388: real time    8.3676
    SETDIJ:  cpu time    0.0916: real time    0.0918
    TRIAL :  cpu time   66.4487: real time   66.7909
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9669: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.8463: real time   76.2199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2393426E-06  (-0.2236588E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759641
  -exchange      EXHF   =        88.47868788
  -V(xc)+E(xc)   XCENC  =       114.17901365
  PAW double counting   =      3713.58488843    -3723.09062726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877944
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182439 eV

  energy without entropy =      -94.63182439  energy(sigma->0) =      -94.63182439
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time    8.4811: real time    8.5036
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.6053: real time   66.7833
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9669: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.0560: real time   76.2589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6297023E-07  (-0.2549795E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61793511
  -exchange      EXHF   =        88.47869830
  -V(xc)+E(xc)   XCENC  =       114.17911355
  PAW double counting   =      3713.58539081    -3723.09113032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39855034
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182433 eV

  energy without entropy =      -94.63182433  energy(sigma->0) =      -94.63182433
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time    8.3380: real time    8.3672
    SETDIJ:  cpu time    0.0911: real time    0.0913
    TRIAL :  cpu time   66.3527: real time   66.7327
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   75.7489: real time   76.1608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4023714E-06  (-0.2848634E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033511 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61707455
  -exchange      EXHF   =        88.47867331
  -V(xc)+E(xc)   XCENC  =       114.17893496
  PAW double counting   =      3713.58404895    -3723.08978690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39920847
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182392 eV

  energy without entropy =      -94.63182392  energy(sigma->0) =      -94.63182392
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time    8.3385: real time    8.3670
    SETDIJ:  cpu time    0.0910: real time    0.0912
    TRIAL :  cpu time   66.4095: real time   66.7454
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.8059: real time   76.1729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8432598E-06  (-0.2429058E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61823679
  -exchange      EXHF   =        88.47870702
  -V(xc)+E(xc)   XCENC  =       114.17912260
  PAW double counting   =      3713.58583264    -3723.09157271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39826631
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182477 eV

  energy without entropy =      -94.63182477  energy(sigma->0) =      -94.63182477
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time    8.3446: real time    8.3656
    SETDIJ:  cpu time    0.0984: real time    0.0986
    TRIAL :  cpu time   66.5155: real time   66.6882
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.9256: real time   76.1221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2191546E-06  (-0.2243479E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61733574
  -exchange      EXHF   =        88.47868061
  -V(xc)+E(xc)   XCENC  =       114.17899558
  PAW double counting   =      3713.58438010    -3723.09011862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39901525
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time    8.3425: real time    8.3672
    SETDIJ:  cpu time    0.0924: real time    0.0926
    TRIAL :  cpu time   66.4523: real time   66.8249
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.8557: real time   76.2556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4797894E-06  (-0.2036374E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61775604
  -exchange      EXHF   =        88.47869288
  -V(xc)+E(xc)   XCENC  =       114.17905186
  PAW double counting   =      3713.58520209    -3723.09094102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39866261
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182407 eV

  energy without entropy =      -94.63182407  energy(sigma->0) =      -94.63182407
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time    8.3366: real time    8.3673
    SETDIJ:  cpu time    0.0955: real time    0.0957
    TRIAL :  cpu time   66.8388: real time   67.1854
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9715: real time    0.9741
    --------------------------------------------
      LOOP:  cpu time   76.2428: real time   76.6230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4652197E-06  (-0.2164997E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61771518
  -exchange      EXHF   =        88.47869152
  -V(xc)+E(xc)   XCENC  =       114.17905609
  PAW double counting   =      3713.58496427    -3723.09070360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39870640
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182453 eV

  energy without entropy =      -94.63182453  energy(sigma->0) =      -94.63182453
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time    8.3450: real time    8.3664
    SETDIJ:  cpu time    0.1017: real time    0.1019
    TRIAL :  cpu time   66.5198: real time   66.6919
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.9353: real time   76.1313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2279098E-06  (-0.2317479E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61751143
  -exchange      EXHF   =        88.47868608
  -V(xc)+E(xc)   XCENC  =       114.17901672
  PAW double counting   =      3713.58469513    -3723.09043391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39886568
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182431 eV

  energy without entropy =      -94.63182431  energy(sigma->0) =      -94.63182431
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time    8.3434: real time    8.3647
    SETDIJ:  cpu time    0.0878: real time    0.0880
    TRIAL :  cpu time   66.5100: real time   66.8827
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   75.9081: real time   76.3049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2827560E-06  (-0.1774146E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61773114
  -exchange      EXHF   =        88.47869211
  -V(xc)+E(xc)   XCENC  =       114.17905475
  PAW double counting   =      3713.58510805    -3723.09084700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39869013
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time    8.3358: real time    8.3668
    SETDIJ:  cpu time    0.0918: real time    0.0920
    TRIAL :  cpu time   66.4736: real time   66.8271
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   75.8690: real time   76.2565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3892369E-06  (-0.1522355E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61772259
  -exchange      EXHF   =        88.47869217
  -V(xc)+E(xc)   XCENC  =       114.17904551
  PAW double counting   =      3713.58501697    -3723.09075610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39868894
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182420 eV

  energy without entropy =      -94.63182420  energy(sigma->0) =      -94.63182420
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time    8.3414: real time    8.3626
    SETDIJ:  cpu time    0.0913: real time    0.0915
    TRIAL :  cpu time   66.6663: real time   66.8389
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   76.0666: real time   76.2633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238113E-06  (-0.1501302E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61753417
  -exchange      EXHF   =        88.47868642
  -V(xc)+E(xc)   XCENC  =       114.17901236
  PAW double counting   =      3713.58475077    -3723.09048950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883898
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182432 eV

  energy without entropy =      -94.63182432  energy(sigma->0) =      -94.63182432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time    8.3466: real time    8.3678
    SETDIJ:  cpu time    0.0908: real time    0.0911
    TRIAL :  cpu time   66.4890: real time   66.7080
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.8931: real time   76.1359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3142927E-06  (-0.1774319E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61790416
  -exchange      EXHF   =        88.47869733
  -V(xc)+E(xc)   XCENC  =       114.17909956
  PAW double counting   =      3713.58528214    -3723.09102165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39856664
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time    8.3493: real time    8.3694
    SETDIJ:  cpu time    0.0819: real time    0.0821
    TRIAL :  cpu time   66.3617: real time   66.8692
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9674: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   75.7607: real time   76.2908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5315928E-06  (-0.2157370E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61733334
  -exchange      EXHF   =        88.47868042
  -V(xc)+E(xc)   XCENC  =       114.17898345
  PAW double counting   =      3713.58445305    -3723.09019141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39900505
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182411 eV

  energy without entropy =      -94.63182411  energy(sigma->0) =      -94.63182411
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time    8.3469: real time    8.3670
    SETDIJ:  cpu time    0.0810: real time    0.0812
    TRIAL :  cpu time   66.6183: real time   66.7808
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.0127: real time   76.1978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4907579E-06  (-0.2156234E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61778386
  -exchange      EXHF   =        88.47869383
  -V(xc)+E(xc)   XCENC  =       114.17906849
  PAW double counting   =      3713.58507181    -3723.09081115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39865250
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time    8.3474: real time    8.3676
    SETDIJ:  cpu time    0.0869: real time    0.0871
    TRIAL :  cpu time   66.5649: real time   66.7594
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9728
    --------------------------------------------
      LOOP:  cpu time   75.9605: real time   76.1874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1818994E-06  (-0.2169455E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763595
  -exchange      EXHF   =        88.47868969
  -V(xc)+E(xc)   XCENC  =       114.17901687
  PAW double counting   =      3713.58492861    -3723.09066755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39874486
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182442 eV

  energy without entropy =      -94.63182442  energy(sigma->0) =      -94.63182442
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time    8.3504: real time    8.3706
    SETDIJ:  cpu time    0.0935: real time    0.0938
    TRIAL :  cpu time   66.4824: real time   66.8460
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   75.8940: real time   76.2805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2685374E-06  (-0.1722057E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61778547
  -exchange      EXHF   =        88.47869366
  -V(xc)+E(xc)   XCENC  =       114.17907574
  PAW double counting   =      3713.58515103    -3723.09089021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39865820
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time    8.2066: real time    8.3683
    SETDIJ:  cpu time    0.0848: real time    0.0850
    TRIAL :  cpu time   66.6642: real time   66.8268
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   75.9230: real time   76.2498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5223251E-06  (-0.1699103E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61750171
  -exchange      EXHF   =        88.47868514
  -V(xc)+E(xc)   XCENC  =       114.17900861
  PAW double counting   =      3713.58466361    -3723.09040243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39886617
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182416 eV

  energy without entropy =      -94.63182416  energy(sigma->0) =      -94.63182416
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time    8.3459: real time    8.3660
    SETDIJ:  cpu time    0.1069: real time    0.1071
    TRIAL :  cpu time   66.5834: real time   66.7790
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9702
    --------------------------------------------
      LOOP:  cpu time   76.0043: real time   76.2228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3620967E-06  (-0.1710787E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61772558
  -exchange      EXHF   =        88.47869266
  -V(xc)+E(xc)   XCENC  =       114.17906032
  PAW double counting   =      3713.58511442    -3723.09085336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39870175
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182452 eV

  energy without entropy =      -94.63182452  energy(sigma->0) =      -94.63182452
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time    8.3404: real time    8.3693
    SETDIJ:  cpu time    0.0853: real time    0.0855
    TRIAL :  cpu time   66.4549: real time   66.8270
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9679: real time    0.9705
    --------------------------------------------
      LOOP:  cpu time   75.8491: real time   76.2529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1820190E-06  (-0.1774656E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760813
  -exchange      EXHF   =        88.47868827
  -V(xc)+E(xc)   XCENC  =       114.17902259
  PAW double counting   =      3713.58479573    -3723.09053470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877688
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182434 eV

  energy without entropy =      -94.63182434  energy(sigma->0) =      -94.63182434
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time    8.3437: real time    8.3722
    SETDIJ:  cpu time    0.0913: real time    0.0915
    TRIAL :  cpu time   66.6658: real time   66.9879
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9688: real time    0.9711
    --------------------------------------------
      LOOP:  cpu time   76.0700: real time   76.4232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5743459E-09  (-0.1874202E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61779453
  -exchange      EXHF   =        88.47869414
  -V(xc)+E(xc)   XCENC  =       114.17905623
  PAW double counting   =      3713.58514682    -3723.09088611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39862965
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182434 eV

  energy without entropy =      -94.63182434  energy(sigma->0) =      -94.63182434
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time    8.3455: real time    8.3667
    SETDIJ:  cpu time    0.0933: real time    0.0935
    TRIAL :  cpu time   66.5564: real time   66.7436
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9677: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   75.9648: real time   76.1757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1599360E-06  (-0.2013825E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762152
  -exchange      EXHF   =        88.47868919
  -V(xc)+E(xc)   XCENC  =       114.17904887
  PAW double counting   =      3713.58487725    -3723.09061615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879090
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182450 eV

  energy without entropy =      -94.63182450  energy(sigma->0) =      -94.63182450
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time    8.3396: real time    8.3688
    SETDIJ:  cpu time    0.0904: real time    0.0907
    TRIAL :  cpu time   66.5185: real time   66.8912
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   75.9165: real time   76.3209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4234339E-06  (-0.1647483E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61753182
  -exchange      EXHF   =        88.47868617
  -V(xc)+E(xc)   XCENC  =       114.17900998
  PAW double counting   =      3713.58477433    -3723.09051296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883855
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182408 eV

  energy without entropy =      -94.63182408  energy(sigma->0) =      -94.63182408
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time    8.3367: real time    8.3659
    SETDIJ:  cpu time    0.0912: real time    0.0914
    TRIAL :  cpu time   66.4299: real time   66.7551
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9708: real time    0.9732
    --------------------------------------------
      LOOP:  cpu time   75.8295: real time   76.1865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3857635E-06  (-0.1417517E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61785456
  -exchange      EXHF   =        88.47869587
  -V(xc)+E(xc)   XCENC  =       114.17907737
  PAW double counting   =      3713.58519046    -3723.09092996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39859242
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182446 eV

  energy without entropy =      -94.63182446  energy(sigma->0) =      -94.63182446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time    8.3395: real time    8.3606
    SETDIJ:  cpu time    0.0894: real time    0.0897
    TRIAL :  cpu time   66.7796: real time   67.0051
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9619: real time    0.9642
    --------------------------------------------
      LOOP:  cpu time   76.1708: real time   76.4199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1775024E-06  (-0.1576264E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61751760
  -exchange      EXHF   =        88.47868582
  -V(xc)+E(xc)   XCENC  =       114.17900632
  PAW double counting   =      3713.58479019    -3723.09052872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39884907
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182429 eV

  energy without entropy =      -94.63182429  energy(sigma->0) =      -94.63182429
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time    8.3368: real time    8.3654
    SETDIJ:  cpu time    0.0680: real time    0.0683
    TRIAL :  cpu time   66.5158: real time   66.8912
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9686: real time    0.9709
    --------------------------------------------
      LOOP:  cpu time   75.9225: real time   76.3292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3898540E-06  (-0.1586209E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61781823
  -exchange      EXHF   =        88.47869489
  -V(xc)+E(xc)   XCENC  =       114.17906953
  PAW double counting   =      3713.58515086    -3723.09089021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39862029
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time    8.3363: real time    8.3673
    SETDIJ:  cpu time    0.0907: real time    0.0909
    TRIAL :  cpu time   66.4406: real time   66.7790
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9656: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.8339: real time   76.2059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2638385E-06  (-0.1472221E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61755559
  -exchange      EXHF   =        88.47868701
  -V(xc)+E(xc)   XCENC  =       114.17903155
  PAW double counting   =      3713.58478746    -3723.09052625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883738
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182441 eV

  energy without entropy =      -94.63182441  energy(sigma->0) =      -94.63182441
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time    8.3400: real time    8.3614
    SETDIJ:  cpu time    0.1005: real time    0.1007
    TRIAL :  cpu time   66.6895: real time   66.8620
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9681: real time    0.9705
    --------------------------------------------
      LOOP:  cpu time   76.0990: real time   76.2955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8078950E-07  (-0.1271413E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762562
  -exchange      EXHF   =        88.47868926
  -V(xc)+E(xc)   XCENC  =       114.17903944
  PAW double counting   =      3713.58488501    -3723.09062392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877743
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182449 eV

  energy without entropy =      -94.63182449  energy(sigma->0) =      -94.63182449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time    8.3451: real time    8.3701
    SETDIJ:  cpu time    0.0942: real time    0.0945
    TRIAL :  cpu time   66.3635: real time   66.7374
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9669: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.7705: real time   76.1719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2424390E-06  (-0.1449674E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61766351
  -exchange      EXHF   =        88.47868991
  -V(xc)+E(xc)   XCENC  =       114.17904387
  PAW double counting   =      3713.58495846    -3723.09069743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39874432
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182425 eV

  energy without entropy =      -94.63182425  energy(sigma->0) =      -94.63182425
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time    8.3428: real time    8.3743
    SETDIJ:  cpu time    0.0861: real time    0.0863
    TRIAL :  cpu time   66.5960: real time   66.8697
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   75.9942: real time   76.3022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7492235E-07  (-0.1594648E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764935
  -exchange      EXHF   =        88.47869003
  -V(xc)+E(xc)   XCENC  =       114.17903595
  PAW double counting   =      3713.58486892    -3723.09060804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39875061
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182432 eV

  energy without entropy =      -94.63182432  energy(sigma->0) =      -94.63182432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time    8.3422: real time    8.3635
    SETDIJ:  cpu time    0.0916: real time    0.0918
    TRIAL :  cpu time   66.7793: real time   66.9577
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.1803: real time   76.3828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1519543E-06  (-0.1526274E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761681
  -exchange      EXHF   =        88.47868897
  -V(xc)+E(xc)   XCENC  =       114.17902808
  PAW double counting   =      3713.58490171    -3723.09064055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877466
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182448 eV

  energy without entropy =      -94.63182448  energy(sigma->0) =      -94.63182448
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time    8.3471: real time    8.3682
    SETDIJ:  cpu time    0.0957: real time    0.0959
    TRIAL :  cpu time   66.6256: real time   66.8495
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    1.1143
    --------------------------------------------
      LOOP:  cpu time   76.0265: real time   76.4288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2119305E-07  (-0.1304208E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61786474
  -exchange      EXHF   =        88.47869611
  -V(xc)+E(xc)   XCENC  =       114.17905986
  PAW double counting   =      3713.58519465    -3723.09093426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39856484
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182446 eV

  energy without entropy =      -94.63182446  energy(sigma->0) =      -94.63182446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time    8.3382: real time    8.3593
    SETDIJ:  cpu time    0.1085: real time    0.1088
    TRIAL :  cpu time   66.4712: real time   66.8312
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.8834: real time   76.2674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3628024E-06  (-0.1443622E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758674
  -exchange      EXHF   =        88.47868809
  -V(xc)+E(xc)   XCENC  =       114.17903749
  PAW double counting   =      3713.58488896    -3723.09062766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881374
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182482 eV

  energy without entropy =      -94.63182482  energy(sigma->0) =      -94.63182482
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time    8.3444: real time    8.3655
    SETDIJ:  cpu time    0.0961: real time    0.0964
    TRIAL :  cpu time   66.6884: real time   66.8757
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.0958: real time   76.3070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2668639E-06  (-0.1683254E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759294
  -exchange      EXHF   =        88.47868808
  -V(xc)+E(xc)   XCENC  =       114.17902855
  PAW double counting   =      3713.58486005    -3723.09059887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879821
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time    8.3444: real time    8.3657
    SETDIJ:  cpu time    0.0952: real time    0.0954
    TRIAL :  cpu time   66.5518: real time   66.7773
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.9589: real time   76.2085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4736767E-06  (-0.1813162E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61775963
  -exchange      EXHF   =        88.47869309
  -V(xc)+E(xc)   XCENC  =       114.17904348
  PAW double counting   =      3713.58509954    -3723.09083874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39865059
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182408 eV

  energy without entropy =      -94.63182408  energy(sigma->0) =      -94.63182408
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time    8.3422: real time    8.3730
    SETDIJ:  cpu time    0.1164: real time    0.1167
    TRIAL :  cpu time   66.4213: real time   66.9407
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9690
    --------------------------------------------
      LOOP:  cpu time   75.8471: real time   76.4000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4757098E-06  (-0.1668017E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61774280
  -exchange      EXHF   =        88.47869308
  -V(xc)+E(xc)   XCENC  =       114.17904715
  PAW double counting   =      3713.58502069    -3723.09075997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39867148
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time    8.3769: real time    8.3981
    SETDIJ:  cpu time    0.0628: real time    0.0629
    TRIAL :  cpu time   66.5909: real time   66.7632
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.9961: real time   76.1921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2036413E-06  (-0.1658041E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61766379
  -exchange      EXHF   =        88.47868985
  -V(xc)+E(xc)   XCENC  =       114.17905433
  PAW double counting   =      3713.58499243    -3723.09073140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39875454
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182435 eV

  energy without entropy =      -94.63182435  energy(sigma->0) =      -94.63182435
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time    8.3488: real time    8.3702
    SETDIJ:  cpu time    0.0922: real time    0.0924
    TRIAL :  cpu time   66.5605: real time   66.7713
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   75.9679: real time   76.2026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1307899E-06  (-0.1740084E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757016
  -exchange      EXHF   =        88.47868759
  -V(xc)+E(xc)   XCENC  =       114.17899721
  PAW double counting   =      3713.58478047    -3723.09051938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878872
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182422 eV

  energy without entropy =      -94.63182422  energy(sigma->0) =      -94.63182422
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time    8.3396: real time    8.3704
    SETDIJ:  cpu time    0.1215: real time    0.1218
    TRIAL :  cpu time   66.4068: real time   66.7904
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   75.8333: real time   76.2503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5616721E-06  (-0.1506082E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61785513
  -exchange      EXHF   =        88.47869572
  -V(xc)+E(xc)   XCENC  =       114.17911689
  PAW double counting   =      3713.58536277    -3723.09110190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39863191
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182478 eV

  energy without entropy =      -94.63182478  energy(sigma->0) =      -94.63182478
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time    8.2247: real time    8.3879
    SETDIJ:  cpu time    0.2035: real time    0.2040
    TRIAL :  cpu time   66.6159: real time   66.7978
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9716
    --------------------------------------------
      LOOP:  cpu time   76.0123: real time   76.3619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5203206E-06  (-0.1495935E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61727502
  -exchange      EXHF   =        88.47867927
  -V(xc)+E(xc)   XCENC  =       114.17895853
  PAW double counting   =      3713.58420093    -3723.08993955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39903720
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182426 eV

  energy without entropy =      -94.63182426  energy(sigma->0) =      -94.63182426
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time    8.3520: real time    8.3732
    SETDIJ:  cpu time    0.1925: real time    0.1932
    TRIAL :  cpu time   66.6489: real time   66.8452
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.1596: real time   76.3801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2711413E-06  (-0.1392581E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61787502
  -exchange      EXHF   =        88.47869613
  -V(xc)+E(xc)   XCENC  =       114.17908158
  PAW double counting   =      3713.58531013    -3723.09104941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39857671
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182453 eV

  energy without entropy =      -94.63182453  energy(sigma->0) =      -94.63182453
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time    8.3552: real time    8.3839
    SETDIJ:  cpu time    0.2011: real time    0.2016
    TRIAL :  cpu time   66.3728: real time   66.7443
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.8952: real time   76.2982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2429169E-07  (-0.1461820E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61772391
  -exchange      EXHF   =        88.47869219
  -V(xc)+E(xc)   XCENC  =       114.17905250
  PAW double counting   =      3713.58497593    -3723.09071519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39869479
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182451 eV

  energy without entropy =      -94.63182451  energy(sigma->0) =      -94.63182451
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time    8.3453: real time    8.3755
    SETDIJ:  cpu time    0.0879: real time    0.0881
    TRIAL :  cpu time   66.4432: real time   66.7708
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9658: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.8427: real time   76.2033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3995792E-06  (-0.1518845E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61738066
  -exchange      EXHF   =        88.47868218
  -V(xc)+E(xc)   XCENC  =       114.17898756
  PAW double counting   =      3713.58454639    -3723.09028470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39896364
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182411 eV

  energy without entropy =      -94.63182411  energy(sigma->0) =      -94.63182411
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time    8.4632: real time    8.4846
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.6739: real time   66.8633
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   76.1037: real time   76.3171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7119288E-06  (-0.1475430E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61800165
  -exchange      EXHF   =        88.47869959
  -V(xc)+E(xc)   XCENC  =       114.17910007
  PAW double counting   =      3713.58546618    -3723.09120590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39847188
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182482 eV

  energy without entropy =      -94.63182482  energy(sigma->0) =      -94.63182482
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time    8.3410: real time    8.3710
    SETDIJ:  cpu time    0.0844: real time    0.0846
    TRIAL :  cpu time   66.5159: real time   66.8883
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.9081: real time   76.3135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1034823E-05  (-0.1310643E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61737793
  -exchange      EXHF   =        88.47868227
  -V(xc)+E(xc)   XCENC  =       114.17899952
  PAW double counting   =      3713.58454638    -3723.09028467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39897813
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182378 eV

  energy without entropy =      -94.63182378  energy(sigma->0) =      -94.63182378
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time    8.3357: real time    8.3662
    SETDIJ:  cpu time    0.0907: real time    0.0909
    TRIAL :  cpu time   66.4686: real time   66.8259
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.8602: real time   76.2508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6627847E-06  (-0.1222416E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61776711
  -exchange      EXHF   =        88.47869360
  -V(xc)+E(xc)   XCENC  =       114.17905124
  PAW double counting   =      3713.58501074    -3723.09075014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39865155
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182445 eV

  energy without entropy =      -94.63182445  energy(sigma->0) =      -94.63182445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time    8.3482: real time    8.3700
    SETDIJ:  cpu time    0.0828: real time    0.0830
    TRIAL :  cpu time   66.7638: real time   67.0060
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.1612: real time   76.4281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1831295E-06  (-0.1384311E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61769474
  -exchange      EXHF   =        88.47869062
  -V(xc)+E(xc)   XCENC  =       114.17904755
  PAW double counting   =      3713.58509361    -3723.09083242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39871802
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time    8.3305: real time    8.3664
    SETDIJ:  cpu time    0.0947: real time    0.0949
    TRIAL :  cpu time   66.5116: real time   66.7869
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9674: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   75.9050: real time   76.2192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2238362E-06  (-0.1618095E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61768167
  -exchange      EXHF   =        88.47869094
  -V(xc)+E(xc)   XCENC  =       114.17903496
  PAW double counting   =      3713.58486807    -3723.09060739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39871809
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182441 eV

  energy without entropy =      -94.63182441  energy(sigma->0) =      -94.63182441
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time    8.3464: real time    8.3680
    SETDIJ:  cpu time    0.0856: real time    0.0858
    TRIAL :  cpu time   66.6061: real time   66.8158
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   76.0063: real time   76.2404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1660924E-06  (-0.1617449E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61767931
  -exchange      EXHF   =        88.47869061
  -V(xc)+E(xc)   XCENC  =       114.17904977
  PAW double counting   =      3713.58504483    -3723.09078361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39873564
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182457 eV

  energy without entropy =      -94.63182457  energy(sigma->0) =      -94.63182457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time    8.3348: real time    8.3635
    SETDIJ:  cpu time    0.0861: real time    0.0863
    TRIAL :  cpu time   66.4827: real time   66.8518
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.8709: real time   76.2712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2360048E-07  (-0.1490958E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761174
  -exchange      EXHF   =        88.47868885
  -V(xc)+E(xc)   XCENC  =       114.17903373
  PAW double counting   =      3713.58477522    -3723.09051436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878504
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time    8.2620: real time    8.4288
    SETDIJ:  cpu time    0.0241: real time    0.0241
    TRIAL :  cpu time   66.5592: real time   66.7293
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9649: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   75.8111: real time   76.1505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3017221E-06  (-0.1286411E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759952
  -exchange      EXHF   =        88.47868825
  -V(xc)+E(xc)   XCENC  =       114.17903815
  PAW double counting   =      3713.58494207    -3723.09068072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880126
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182425 eV

  energy without entropy =      -94.63182425  energy(sigma->0) =      -94.63182425
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time    8.3439: real time    8.3653
    SETDIJ:  cpu time    0.0843: real time    0.0845
    TRIAL :  cpu time   66.7639: real time   66.9599
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.1609: real time   76.3809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3855716E-06  (-0.1247189E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61777702
  -exchange      EXHF   =        88.47869363
  -V(xc)+E(xc)   XCENC  =       114.17904930
  PAW double counting   =      3713.58503904    -3723.09077849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39863988
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time    8.3358: real time    8.3647
    SETDIJ:  cpu time    0.0946: real time    0.0948
    TRIAL :  cpu time   66.2939: real time   66.6697
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.6904: real time   76.0982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2258907E-06  (-0.1302033E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759163
  -exchange      EXHF   =        88.47868796
  -V(xc)+E(xc)   XCENC  =       114.17903771
  PAW double counting   =      3713.58490846    -3723.09064711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880857
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182441 eV

  energy without entropy =      -94.63182441  energy(sigma->0) =      -94.63182441
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time    8.3420: real time    8.3723
    SETDIJ:  cpu time    0.0819: real time    0.0821
    TRIAL :  cpu time   66.5220: real time   66.8502
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9649: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   75.9115: real time   76.2726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132430E-06  (-0.1359526E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61767631
  -exchange      EXHF   =        88.47869057
  -V(xc)+E(xc)   XCENC  =       114.17903383
  PAW double counting   =      3713.58491708    -3723.09065614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39872233
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182452 eV

  energy without entropy =      -94.63182452  energy(sigma->0) =      -94.63182452
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time    8.5163: real time    8.5378
    SETDIJ:  cpu time    0.0006: real time    0.0006
    TRIAL :  cpu time   66.5685: real time   66.7593
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.0512: real time   76.2658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1184526E-06  (-0.1410606E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61773480
  -exchange      EXHF   =        88.47869252
  -V(xc)+E(xc)   XCENC  =       114.17906534
  PAW double counting   =      3713.58502593    -3723.09076508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39869709
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182440 eV

  energy without entropy =      -94.63182440  energy(sigma->0) =      -94.63182440
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time    8.3444: real time    8.3736
    SETDIJ:  cpu time    0.0836: real time    0.0838
    TRIAL :  cpu time   66.4751: real time   66.8505
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   75.8720: real time   76.2791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1512713E-06  (-0.1419002E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61752407
  -exchange      EXHF   =        88.47868611
  -V(xc)+E(xc)   XCENC  =       114.17901890
  PAW double counting   =      3713.58472465    -3723.09046343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39885518
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182425 eV

  energy without entropy =      -94.63182425  energy(sigma->0) =      -94.63182425
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time    8.3466: real time    8.3676
    SETDIJ:  cpu time    0.0808: real time    0.0810
    TRIAL :  cpu time   66.4946: real time   66.8297
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9690
    --------------------------------------------
      LOOP:  cpu time   75.8891: real time   76.2477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4097146E-06  (-0.1447057E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61769421
  -exchange      EXHF   =        88.47869109
  -V(xc)+E(xc)   XCENC  =       114.17903893
  PAW double counting   =      3713.58497654    -3723.09071560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39871019
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time    8.3495: real time    8.3706
    SETDIJ:  cpu time    0.0908: real time    0.0913
    TRIAL :  cpu time   66.7142: real time   66.8893
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9636: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   76.1203: real time   76.3192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3526629E-06  (-0.1441099E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61775154
  -exchange      EXHF   =        88.47869279
  -V(xc)+E(xc)   XCENC  =       114.17906267
  PAW double counting   =      3713.58510015    -3723.09083933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39867782
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182431 eV

  energy without entropy =      -94.63182431  energy(sigma->0) =      -94.63182431
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time    8.3363: real time    8.3671
    SETDIJ:  cpu time    0.0846: real time    0.0848
    TRIAL :  cpu time   66.3165: real time   66.7433
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9600: real time    0.9727
    --------------------------------------------
      LOOP:  cpu time   75.7003: real time   76.1708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9310270E-07  (-0.1321027E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756708
  -exchange      EXHF   =        88.47868749
  -V(xc)+E(xc)   XCENC  =       114.17901645
  PAW double counting   =      3713.58478983    -3723.09052865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881103
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182421 eV

  energy without entropy =      -94.63182421  energy(sigma->0) =      -94.63182421
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time    8.3433: real time    8.3647
    SETDIJ:  cpu time    0.0881: real time    0.0883
    TRIAL :  cpu time   66.4928: real time   66.9082
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9665: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   75.8911: real time   76.3305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3586229E-06  (-0.1278645E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61770701
  -exchange      EXHF   =        88.47869142
  -V(xc)+E(xc)   XCENC  =       114.17905378
  PAW double counting   =      3713.58502037    -3723.09075942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39871249
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182457 eV

  energy without entropy =      -94.63182457  energy(sigma->0) =      -94.63182457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time    8.3432: real time    8.3645
    SETDIJ:  cpu time    0.0949: real time    0.0952
    TRIAL :  cpu time   66.7129: real time   66.8837
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9665: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.1180: real time   76.3130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1614676E-06  (-0.1292550E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61768231
  -exchange      EXHF   =        88.47869075
  -V(xc)+E(xc)   XCENC  =       114.17904325
  PAW double counting   =      3713.58496472    -3723.09070380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39872579
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182441 eV

  energy without entropy =      -94.63182441  energy(sigma->0) =      -94.63182441
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time    8.4801: real time    8.5060
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.3292: real time   66.6930
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.7759: real time   76.1683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2136985E-06  (-0.1358315E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761532
  -exchange      EXHF   =        88.47868898
  -V(xc)+E(xc)   XCENC  =       114.17904359
  PAW double counting   =      3713.58486216    -3723.09060108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879172
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time    8.3395: real time    8.3682
    SETDIJ:  cpu time    0.0778: real time    0.0780
    TRIAL :  cpu time   66.4215: real time   66.7166
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.8057: real time   76.1323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3062692E-06  (-0.1400702E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762949
  -exchange      EXHF   =        88.47868923
  -V(xc)+E(xc)   XCENC  =       114.17903951
  PAW double counting   =      3713.58487081    -3723.09060980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877336
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182432 eV

  energy without entropy =      -94.63182432  energy(sigma->0) =      -94.63182432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time    8.3489: real time    8.3699
    SETDIJ:  cpu time    0.0765: real time    0.0767
    TRIAL :  cpu time   66.6367: real time   66.8096
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9661: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   76.0286: real time   76.2253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1618259E-06  (-0.1145786E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763304
  -exchange      EXHF   =        88.47868949
  -V(xc)+E(xc)   XCENC  =       114.17903676
  PAW double counting   =      3713.58488605    -3723.09062502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876717
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182416 eV

  energy without entropy =      -94.63182416  energy(sigma->0) =      -94.63182416
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time    8.3510: real time    8.3721
    SETDIJ:  cpu time    0.0820: real time    0.0822
    TRIAL :  cpu time   66.8650: real time   67.0877
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   76.2652: real time   76.5118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5295442E-07  (-0.9753092E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61766405
  -exchange      EXHF   =        88.47869011
  -V(xc)+E(xc)   XCENC  =       114.17903762
  PAW double counting   =      3713.58497052    -3723.09070947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39873772
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182421 eV

  energy without entropy =      -94.63182421  energy(sigma->0) =      -94.63182421
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time    8.2100: real time    8.3724
    SETDIJ:  cpu time    0.0858: real time    0.0860
    TRIAL :  cpu time   66.5648: real time   66.9285
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.8267: real time   76.3557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2031861E-06  (-0.1082097E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61773788
  -exchange      EXHF   =        88.47869256
  -V(xc)+E(xc)   XCENC  =       114.17904818
  PAW double counting   =      3713.58500943    -3723.09074866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39867682
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182441 eV

  energy without entropy =      -94.63182441  energy(sigma->0) =      -94.63182441
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time    8.3436: real time    8.3647
    SETDIJ:  cpu time    0.0996: real time    0.0999
    TRIAL :  cpu time   66.7118: real time   66.8832
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9688: real time    0.9714
    --------------------------------------------
      LOOP:  cpu time   76.1246: real time   76.3199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2931192E-06  (-0.1242086E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761572
  -exchange      EXHF   =        88.47868859
  -V(xc)+E(xc)   XCENC  =       114.17904114
  PAW double counting   =      3713.58490204    -3723.09064087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878808
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182412 eV

  energy without entropy =      -94.63182412  energy(sigma->0) =      -94.63182412
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time    8.3458: real time    8.3669
    SETDIJ:  cpu time    0.0913: real time    0.0916
    TRIAL :  cpu time   66.5535: real time   66.8442
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9658: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.9574: real time   76.2718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2732600E-06  (-0.1366599E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764063
  -exchange      EXHF   =        88.47868971
  -V(xc)+E(xc)   XCENC  =       114.17903382
  PAW double counting   =      3713.58487794    -3723.09061696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39875704
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182439 eV

  energy without entropy =      -94.63182439  energy(sigma->0) =      -94.63182439
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time    8.3349: real time    8.3633
    SETDIJ:  cpu time    0.0833: real time    0.0835
    TRIAL :  cpu time   66.5476: real time   67.1255
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9664: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.9328: real time   76.5417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1671060E-07  (-0.1366146E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61771310
  -exchange      EXHF   =        88.47869181
  -V(xc)+E(xc)   XCENC  =       114.17906153
  PAW double counting   =      3713.58496765    -3723.09070690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39871418
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182441 eV

  energy without entropy =      -94.63182441  energy(sigma->0) =      -94.63182441
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time    8.3487: real time    8.3698
    SETDIJ:  cpu time    0.0940: real time    0.0942
    TRIAL :  cpu time   66.6668: real time   66.8379
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.0753: real time   76.2700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1493395E-06  (-0.1253911E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61750877
  -exchange      EXHF   =        88.47868561
  -V(xc)+E(xc)   XCENC  =       114.17901233
  PAW double counting   =      3713.58475019    -3723.09048874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39886366
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182426 eV

  energy without entropy =      -94.63182426  energy(sigma->0) =      -94.63182426
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time    8.3382: real time    8.3593
    SETDIJ:  cpu time    0.1012: real time    0.1015
    TRIAL :  cpu time   66.6225: real time   66.8257
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   76.0301: real time   76.2568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3577265E-06  (-0.1215144E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61777789
  -exchange      EXHF   =        88.47869350
  -V(xc)+E(xc)   XCENC  =       114.17908114
  PAW double counting   =      3713.58511620    -3723.09085542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39867092
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time    8.3416: real time    8.3701
    SETDIJ:  cpu time    0.1208: real time    0.1213
    TRIAL :  cpu time   66.2913: real time   66.7707
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.7200: real time   76.2307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4569988E-06  (-0.1228222E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61745344
  -exchange      EXHF   =        88.47868425
  -V(xc)+E(xc)   XCENC  =       114.17899457
  PAW double counting   =      3713.58457762    -3723.09031628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39889966
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182416 eV

  energy without entropy =      -94.63182416  energy(sigma->0) =      -94.63182416
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time    8.3242: real time    8.5294
    SETDIJ:  cpu time    0.0515: real time    0.0516
    TRIAL :  cpu time   66.6076: real time   66.8061
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   75.9512: real time   76.3573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2408206E-06  (-0.1069716E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61779715
  -exchange      EXHF   =        88.47869404
  -V(xc)+E(xc)   XCENC  =       114.17907125
  PAW double counting   =      3713.58515859    -3723.09089779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39864211
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182440 eV

  energy without entropy =      -94.63182440  energy(sigma->0) =      -94.63182440
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time    8.3426: real time    8.3639
    SETDIJ:  cpu time    0.0991: real time    0.0993
    TRIAL :  cpu time   66.6348: real time   66.8289
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   76.0435: real time   76.2618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2437355E-07  (-0.1221316E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764515
  -exchange      EXHF   =        88.47868977
  -V(xc)+E(xc)   XCENC  =       114.17903173
  PAW double counting   =      3713.58487857    -3723.09061762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39875044
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182438 eV

  energy without entropy =      -94.63182438  energy(sigma->0) =      -94.63182438
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time    8.3482: real time    8.3767
    SETDIJ:  cpu time    0.0872: real time    0.0874
    TRIAL :  cpu time   66.5049: real time   66.8726
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9737
    --------------------------------------------
      LOOP:  cpu time   75.9032: real time   76.3118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5762331E-07  (-0.1242617E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760975
  -exchange      EXHF   =        88.47868885
  -V(xc)+E(xc)   XCENC  =       114.17903354
  PAW double counting   =      3713.58486419    -3723.09060308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878683
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182432 eV

  energy without entropy =      -94.63182432  energy(sigma->0) =      -94.63182432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time    8.3502: real time    8.3713
    SETDIJ:  cpu time    0.0840: real time    0.0842
    TRIAL :  cpu time   66.4717: real time   66.8022
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   75.8731: real time   76.2274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8011739E-07  (-0.1008028E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61777168
  -exchange      EXHF   =        88.47869308
  -V(xc)+E(xc)   XCENC  =       114.17906368
  PAW double counting   =      3713.58511098    -3723.09085020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39865903
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182440 eV

  energy without entropy =      -94.63182440  energy(sigma->0) =      -94.63182440
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time    8.3491: real time    8.3702
    SETDIJ:  cpu time    0.0846: real time    0.0848
    TRIAL :  cpu time   66.7555: real time   66.9396
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9679: real time    0.9705
    --------------------------------------------
      LOOP:  cpu time   76.1580: real time   76.3660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2437323E-06  (-0.1189789E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61754685
  -exchange      EXHF   =        88.47868689
  -V(xc)+E(xc)   XCENC  =       114.17902577
  PAW double counting   =      3713.58476064    -3723.09049937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39884002
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182416 eV

  energy without entropy =      -94.63182416  energy(sigma->0) =      -94.63182416
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time    8.3609: real time    8.3918
    SETDIJ:  cpu time    0.1877: real time    0.1881
    TRIAL :  cpu time   66.4379: real time   66.8000
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9674: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   75.9543: real time   76.3504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1671756E-06  (-0.9658162E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763192
  -exchange      EXHF   =        88.47868946
  -V(xc)+E(xc)   XCENC  =       114.17904417
  PAW double counting   =      3713.58486531    -3723.09060437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877574
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182432 eV

  energy without entropy =      -94.63182432  energy(sigma->0) =      -94.63182432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time    8.3477: real time    8.3766
    SETDIJ:  cpu time    0.1783: real time    0.1787
    TRIAL :  cpu time   66.4603: real time   66.7974
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9683: real time    0.9710
    --------------------------------------------
      LOOP:  cpu time   75.9553: real time   76.3243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2684992E-06  (-0.8359913E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61766420
  -exchange      EXHF   =        88.47869023
  -V(xc)+E(xc)   XCENC  =       114.17905164
  PAW double counting   =      3713.58492208    -3723.09066106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39875206
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time    8.3497: real time    8.3708
    SETDIJ:  cpu time    0.0897: real time    0.0899
    TRIAL :  cpu time   66.6931: real time   66.8885
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9677: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   76.1006: real time   76.3197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2804518E-06  (-0.9175416E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61753647
  -exchange      EXHF   =        88.47868647
  -V(xc)+E(xc)   XCENC  =       114.17900685
  PAW double counting   =      3713.58474938    -3723.09048813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883119
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182431 eV

  energy without entropy =      -94.63182431  energy(sigma->0) =      -94.63182431
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time    8.2784: real time    8.3674
    SETDIJ:  cpu time    0.0832: real time    0.0834
    TRIAL :  cpu time   66.4483: real time   66.8337
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9677: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   75.7782: real time   76.2551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3887253E-06  (-0.9837177E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61787423
  -exchange      EXHF   =        88.47869642
  -V(xc)+E(xc)   XCENC  =       114.17908422
  PAW double counting   =      3713.58521092    -3723.09095047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39858034
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time    8.3361: real time    8.3676
    SETDIJ:  cpu time    0.0793: real time    0.0795
    TRIAL :  cpu time   66.4142: real time   66.7597
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9688: real time    0.9712
    --------------------------------------------
      LOOP:  cpu time   75.7988: real time   76.1784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5857346E-06  (-0.1007714E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61750583
  -exchange      EXHF   =        88.47868553
  -V(xc)+E(xc)   XCENC  =       114.17901604
  PAW double counting   =      3713.58472135    -3723.09045996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39887003
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182412 eV

  energy without entropy =      -94.63182412  energy(sigma->0) =      -94.63182412
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time    8.3449: real time    8.3660
    SETDIJ:  cpu time    0.0843: real time    0.0845
    TRIAL :  cpu time   66.5547: real time   66.7256
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9715: real time    0.9739
    --------------------------------------------
      LOOP:  cpu time   75.9558: real time   76.1504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4151962E-06  (-0.1053531E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762343
  -exchange      EXHF   =        88.47868927
  -V(xc)+E(xc)   XCENC  =       114.17905487
  PAW double counting   =      3713.58485627    -3723.09059512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879517
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182453 eV

  energy without entropy =      -94.63182453  energy(sigma->0) =      -94.63182453
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time    8.3438: real time    8.3649
    SETDIJ:  cpu time    0.0924: real time    0.0926
    TRIAL :  cpu time   66.4111: real time   66.7853
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0015: real time    1.0039
    --------------------------------------------
      LOOP:  cpu time   75.8501: real time   76.2480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1704971E-06  (-0.9787140E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759700
  -exchange      EXHF   =        88.47868834
  -V(xc)+E(xc)   XCENC  =       114.17902706
  PAW double counting   =      3713.58480816    -3723.09054704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879266
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182436 eV

  energy without entropy =      -94.63182436  energy(sigma->0) =      -94.63182436
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time    8.3366: real time    8.3652
    SETDIJ:  cpu time    0.0890: real time    0.0892
    TRIAL :  cpu time   66.5613: real time   66.9129
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   75.9550: real time   76.3377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1861645E-06  (-0.9077743E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61771550
  -exchange      EXHF   =        88.47869179
  -V(xc)+E(xc)   XCENC  =       114.17906394
  PAW double counting   =      3713.58496325    -3723.09070250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39871431
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time    8.3454: real time    8.3665
    SETDIJ:  cpu time    0.0856: real time    0.0858
    TRIAL :  cpu time   66.7946: real time   66.9659
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   76.1934: real time   76.3884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3067903E-06  (-0.1133990E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61750642
  -exchange      EXHF   =        88.47868550
  -V(xc)+E(xc)   XCENC  =       114.17900410
  PAW double counting   =      3713.58471770    -3723.09045631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39885758
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182424 eV

  energy without entropy =      -94.63182424  energy(sigma->0) =      -94.63182424
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time    8.3462: real time    8.3673
    SETDIJ:  cpu time    0.0850: real time    0.0854
    TRIAL :  cpu time   66.5869: real time   66.8067
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   75.9880: real time   76.2317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3892692E-06  (-0.1124834E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61781638
  -exchange      EXHF   =        88.47869485
  -V(xc)+E(xc)   XCENC  =       114.17907986
  PAW double counting   =      3713.58512141    -3723.09086073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39863242
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time    8.2124: real time    8.3740
    SETDIJ:  cpu time    0.0798: real time    0.0799
    TRIAL :  cpu time   66.5569: real time   66.8006
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9692: real time    0.9715
    --------------------------------------------
      LOOP:  cpu time   75.8190: real time   76.2267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1317349E-06  (-0.9739323E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61753214
  -exchange      EXHF   =        88.47868661
  -V(xc)+E(xc)   XCENC  =       114.17901198
  PAW double counting   =      3713.58469815    -3723.09043704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39884083
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182450 eV

  energy without entropy =      -94.63182450  energy(sigma->0) =      -94.63182450
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time    8.3371: real time    8.3668
    SETDIJ:  cpu time    0.0810: real time    0.0812
    TRIAL :  cpu time   66.4325: real time   66.7858
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9661: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.8173: real time   76.2029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1829467E-06  (-0.9017085E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61770126
  -exchange      EXHF   =        88.47869101
  -V(xc)+E(xc)   XCENC  =       114.17906806
  PAW double counting   =      3713.58503916    -3723.09077805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39873237
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time    8.3398: real time    8.3676
    SETDIJ:  cpu time    0.0766: real time    0.0768
    TRIAL :  cpu time   66.4002: real time   66.7320
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9674: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   75.7857: real time   76.1478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3733235E-06  (-0.8924336E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756155
  -exchange      EXHF   =        88.47868724
  -V(xc)+E(xc)   XCENC  =       114.17901257
  PAW double counting   =      3713.58472538    -3723.09046427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881245
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182431 eV

  energy without entropy =      -94.63182431  energy(sigma->0) =      -94.63182431
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time    8.3432: real time    8.3632
    SETDIJ:  cpu time    0.0993: real time    0.0995
    TRIAL :  cpu time   66.8624: real time   67.0262
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9708: real time    0.9747
    --------------------------------------------
      LOOP:  cpu time   76.2761: real time   76.4640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2178713E-06  (-0.8385719E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61772828
  -exchange      EXHF   =        88.47869221
  -V(xc)+E(xc)   XCENC  =       114.17906789
  PAW double counting   =      3713.58500039    -3723.09073959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39870593
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182452 eV

  energy without entropy =      -94.63182452  energy(sigma->0) =      -94.63182452
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time    8.3494: real time    8.3695
    SETDIJ:  cpu time    0.1243: real time    0.1245
    TRIAL :  cpu time   66.4903: real time   66.8553
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.9309: real time   76.3187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9546193E-07  (-0.8517518E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757683
  -exchange      EXHF   =        88.47868746
  -V(xc)+E(xc)   XCENC  =       114.17901876
  PAW double counting   =      3713.58482663    -3723.09056537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880385
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182443 eV

  energy without entropy =      -94.63182443  energy(sigma->0) =      -94.63182443
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time    8.3442: real time    8.3722
    SETDIJ:  cpu time    0.1208: real time    0.1211
    TRIAL :  cpu time   66.5891: real time   66.9240
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   76.0224: real time   76.3879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1625544E-06  (-0.8773564E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61770349
  -exchange      EXHF   =        88.47869136
  -V(xc)+E(xc)   XCENC  =       114.17904558
  PAW double counting   =      3713.58498106    -3723.09072023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39870766
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time    8.3515: real time    8.3716
    SETDIJ:  cpu time    0.1706: real time    0.1710
    TRIAL :  cpu time   66.7462: real time   66.9072
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9704: real time    0.9728
    --------------------------------------------
      LOOP:  cpu time   76.2402: real time   76.4240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6864320E-07  (-0.9207540E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61768572
  -exchange      EXHF   =        88.47869094
  -V(xc)+E(xc)   XCENC  =       114.17906732
  PAW double counting   =      3713.58497244    -3723.09071144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39874683
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182452 eV

  energy without entropy =      -94.63182452  energy(sigma->0) =      -94.63182452
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time    8.3444: real time    8.3644
    SETDIJ:  cpu time    0.0851: real time    0.0853
    TRIAL :  cpu time   66.4553: real time   66.8131
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   75.8529: real time   76.2332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2958859E-06  (-0.1021638E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61749882
  -exchange      EXHF   =        88.47868585
  -V(xc)+E(xc)   XCENC  =       114.17899740
  PAW double counting   =      3713.58461953    -3723.09035839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39885856
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182423 eV

  energy without entropy =      -94.63182423  energy(sigma->0) =      -94.63182423
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time    8.3302: real time    8.3578
    SETDIJ:  cpu time    0.1220: real time    0.1223
    TRIAL :  cpu time   66.5492: real time   66.9024
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.9693: real time   76.3527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5109528E-06  (-0.1009510E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61780658
  -exchange      EXHF   =        88.47869414
  -V(xc)+E(xc)   XCENC  =       114.17909191
  PAW double counting   =      3713.58516716    -3723.09090646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39865368
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182474 eV

  energy without entropy =      -94.63182474  energy(sigma->0) =      -94.63182474
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time    8.3485: real time    8.3685
    SETDIJ:  cpu time    0.0825: real time    0.0827
    TRIAL :  cpu time   66.5800: real time   66.7421
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   75.9787: real time   76.1633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5768616E-06  (-0.1021920E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61747147
  -exchange      EXHF   =        88.47868463
  -V(xc)+E(xc)   XCENC  =       114.17899569
  PAW double counting   =      3713.58463328    -3723.09037188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39888319
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182416 eV

  energy without entropy =      -94.63182416  energy(sigma->0) =      -94.63182416
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time    8.3418: real time    8.3619
    SETDIJ:  cpu time    0.0935: real time    0.0937
    TRIAL :  cpu time   66.5133: real time   66.7267
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9665: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   75.9155: real time   76.1514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3898813E-06  (-0.8799788E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61772344
  -exchange      EXHF   =        88.47869215
  -V(xc)+E(xc)   XCENC  =       114.17906381
  PAW double counting   =      3713.58498287    -3723.09072210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39870661
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time    8.2056: real time    8.3684
    SETDIJ:  cpu time    0.0883: real time    0.0885
    TRIAL :  cpu time   66.4473: real time   66.8167
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9681: real time    0.9705
    --------------------------------------------
      LOOP:  cpu time   75.7098: real time   76.2445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9214364E-07  (-0.7748457E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764094
  -exchange      EXHF   =        88.47868948
  -V(xc)+E(xc)   XCENC  =       114.17903608
  PAW double counting   =      3713.58490025    -3723.09063919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39875911
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time    8.3442: real time    8.3653
    SETDIJ:  cpu time    0.0959: real time    0.0961
    TRIAL :  cpu time   66.6528: real time   66.8466
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.0585: real time   76.2760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5167476E-07  (-0.7566920E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762853
  -exchange      EXHF   =        88.47868915
  -V(xc)+E(xc)   XCENC  =       114.17902102
  PAW double counting   =      3713.58487373    -3723.09061263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39875610
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time    8.3450: real time    8.3660
    SETDIJ:  cpu time    0.0867: real time    0.0869
    TRIAL :  cpu time   66.6835: real time   66.9031
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   76.0823: real time   76.3254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2735260E-07  (-0.8580128E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61783402
  -exchange      EXHF   =        88.47869509
  -V(xc)+E(xc)   XCENC  =       114.17909387
  PAW double counting   =      3713.58517983    -3723.09091923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39862893
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time    8.3457: real time    8.3668
    SETDIJ:  cpu time    0.1000: real time    0.1003
    TRIAL :  cpu time   66.5634: real time   66.7570
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.1130: real time    1.1185
    --------------------------------------------
      LOOP:  cpu time   76.1226: real time   76.3431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4378426E-06  (-0.9250815E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61737931
  -exchange      EXHF   =        88.47868198
  -V(xc)+E(xc)   XCENC  =       114.17898281
  PAW double counting   =      3713.58449440    -3723.09023283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39896001
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182418 eV

  energy without entropy =      -94.63182418  energy(sigma->0) =      -94.63182418
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time    8.3399: real time    8.3624
    SETDIJ:  cpu time    0.1000: real time    0.1002
    TRIAL :  cpu time   66.4343: real time   66.8035
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9669: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   75.8418: real time   76.2361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4832900E-06  (-0.8883872E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61778933
  -exchange      EXHF   =        88.47869397
  -V(xc)+E(xc)   XCENC  =       114.17908597
  PAW double counting   =      3713.58510030    -3723.09083963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39866472
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time    8.3375: real time    8.3668
    SETDIJ:  cpu time    0.0895: real time    0.0898
    TRIAL :  cpu time   66.4644: real time   66.8212
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   75.8594: real time   76.2481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3892483E-06  (-0.9757337E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61751258
  -exchange      EXHF   =        88.47868576
  -V(xc)+E(xc)   XCENC  =       114.17901755
  PAW double counting   =      3713.58470561    -3723.09044428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39886511
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182428 eV

  energy without entropy =      -94.63182428  energy(sigma->0) =      -94.63182428
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time    8.3430: real time    8.3643
    SETDIJ:  cpu time    0.0863: real time    0.0865
    TRIAL :  cpu time   66.5529: real time   66.7310
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   75.9500: real time   76.1520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2132510E-06  (-0.8087650E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764211
  -exchange      EXHF   =        88.47868971
  -V(xc)+E(xc)   XCENC  =       114.17903217
  PAW double counting   =      3713.58485785    -3723.09059688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39875401
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182449 eV

  energy without entropy =      -94.63182449  energy(sigma->0) =      -94.63182449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time    8.3434: real time    8.3654
    SETDIJ:  cpu time    0.0914: real time    0.0916
    TRIAL :  cpu time   66.5900: real time   66.9687
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.9905: real time   76.3939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2352699E-06  (-0.8189470E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61775776
  -exchange      EXHF   =        88.47869285
  -V(xc)+E(xc)   XCENC  =       114.17906673
  PAW double counting   =      3713.58507904    -3723.09081825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39867611
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182472 eV

  energy without entropy =      -94.63182472  energy(sigma->0) =      -94.63182472
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time    8.3414: real time    8.3705
    SETDIJ:  cpu time    0.1140: real time    0.1143
    TRIAL :  cpu time   66.4882: real time   66.8428
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   75.9116: real time   76.2981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1507642E-06  (-0.7734644E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756152
  -exchange      EXHF   =        88.47868739
  -V(xc)+E(xc)   XCENC  =       114.17903228
  PAW double counting   =      3713.58474120    -3723.09048006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883263
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182457 eV

  energy without entropy =      -94.63182457  energy(sigma->0) =      -94.63182457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time    8.3505: real time    8.3724
    SETDIJ:  cpu time    0.0681: real time    0.0683
    TRIAL :  cpu time   66.7557: real time   66.9267
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   76.1422: real time   76.3378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8521602E-07  (-0.7529988E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762604
  -exchange      EXHF   =        88.47868895
  -V(xc)+E(xc)   XCENC  =       114.17903215
  PAW double counting   =      3713.58487262    -3723.09061154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876939
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182449 eV

  energy without entropy =      -94.63182449  energy(sigma->0) =      -94.63182449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time    8.3419: real time    8.3633
    SETDIJ:  cpu time    0.0885: real time    0.0887
    TRIAL :  cpu time   66.5935: real time   66.8131
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   75.9915: real time   76.2354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1812646E-06  (-0.7590871E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764742
  -exchange      EXHF   =        88.47868991
  -V(xc)+E(xc)   XCENC  =       114.17905607
  PAW double counting   =      3713.58489043    -3723.09062941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877303
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time    8.2143: real time    8.3766
    SETDIJ:  cpu time    0.0833: real time    0.0835
    TRIAL :  cpu time   66.4362: real time   66.7989
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9707: real time    0.9733
    --------------------------------------------
      LOOP:  cpu time   75.7052: real time   76.2330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3137361E-06  (-0.7892287E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760029
  -exchange      EXHF   =        88.47868835
  -V(xc)+E(xc)   XCENC  =       114.17902802
  PAW double counting   =      3713.58482707    -3723.09056595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879033
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182436 eV

  energy without entropy =      -94.63182436  energy(sigma->0) =      -94.63182436
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time    8.3484: real time    8.3701
    SETDIJ:  cpu time    0.0833: real time    0.0835
    TRIAL :  cpu time   66.5684: real time   66.7383
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9658: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.9663: real time   76.1611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9597761E-07  (-0.8382463E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61766246
  -exchange      EXHF   =        88.47869033
  -V(xc)+E(xc)   XCENC  =       114.17903812
  PAW double counting   =      3713.58487389    -3723.09061299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39874012
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182445 eV

  energy without entropy =      -94.63182445  energy(sigma->0) =      -94.63182445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time    8.3482: real time    8.3682
    SETDIJ:  cpu time    0.0833: real time    0.0835
    TRIAL :  cpu time   66.6374: real time   66.8407
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   76.0353: real time   76.2612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7628751E-07  (-0.8378991E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61770413
  -exchange      EXHF   =        88.47869126
  -V(xc)+E(xc)   XCENC  =       114.17906574
  PAW double counting   =      3713.58501806    -3723.09075711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39872712
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182453 eV

  energy without entropy =      -94.63182453  energy(sigma->0) =      -94.63182453
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time    8.3444: real time    8.3736
    SETDIJ:  cpu time    0.0829: real time    0.0831
    TRIAL :  cpu time   66.4808: real time   66.8355
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.8769: real time   76.2632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9219093E-07  (-0.7984999E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61750735
  -exchange      EXHF   =        88.47868577
  -V(xc)+E(xc)   XCENC  =       114.17901776
  PAW double counting   =      3713.58465693    -3723.09039569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39887082
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time    8.3142: real time    8.4821
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   66.7057: real time   66.8669
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.9897: real time   76.3212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3788364E-07  (-0.6195110E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61767223
  -exchange      EXHF   =        88.47869045
  -V(xc)+E(xc)   XCENC  =       114.17904203
  PAW double counting   =      3713.58492147    -3723.09066053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39873455
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time    8.3438: real time    8.3638
    SETDIJ:  cpu time    0.0884: real time    0.0886
    TRIAL :  cpu time   66.5712: real time   66.7662
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.9697: real time   76.1873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3134392E-07  (-0.6848507E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61770099
  -exchange      EXHF   =        88.47869126
  -V(xc)+E(xc)   XCENC  =       114.17908062
  PAW double counting   =      3713.58498460    -3723.09072366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39874515
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time    8.3374: real time    8.3699
    SETDIJ:  cpu time    0.0857: real time    0.0859
    TRIAL :  cpu time   66.5696: real time   66.9307
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9664: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.9624: real time   76.3586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3013793E-06  (-0.7808252E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61740431
  -exchange      EXHF   =        88.47868291
  -V(xc)+E(xc)   XCENC  =       114.17897607
  PAW double counting   =      3713.58447386    -3723.09021244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39892912
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182425 eV

  energy without entropy =      -94.63182425  energy(sigma->0) =      -94.63182425
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time    8.3392: real time    8.3664
    SETDIJ:  cpu time    0.0941: real time    0.0944
    TRIAL :  cpu time   66.5972: real time   66.9036
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9669: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.9995: real time   76.3357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5619759E-06  (-0.8268967E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61784747
  -exchange      EXHF   =        88.47869531
  -V(xc)+E(xc)   XCENC  =       114.17909895
  PAW double counting   =      3713.58521594    -3723.09095533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39862098
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182481 eV

  energy without entropy =      -94.63182481  energy(sigma->0) =      -94.63182481
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time    8.3464: real time    8.3664
    SETDIJ:  cpu time    0.0911: real time    0.0913
    TRIAL :  cpu time   66.8805: real time   67.0645
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9680: real time    0.9703
    --------------------------------------------
      LOOP:  cpu time   76.2865: real time   76.4931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4359749E-06  (-0.8187121E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61744750
  -exchange      EXHF   =        88.47868419
  -V(xc)+E(xc)   XCENC  =       114.17899391
  PAW double counting   =      3713.58457668    -3723.09031520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39890523
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182438 eV

  energy without entropy =      -94.63182438  energy(sigma->0) =      -94.63182438
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time    8.3455: real time    8.3655
    SETDIJ:  cpu time    0.0798: real time    0.0800
    TRIAL :  cpu time   66.6022: real time   67.0095
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   75.9947: real time   76.4244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3820637E-06  (-0.6966293E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61780296
  -exchange      EXHF   =        88.47869441
  -V(xc)+E(xc)   XCENC  =       114.17906895
  PAW double counting   =      3713.58507550    -3723.09081494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39863450
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182476 eV

  energy without entropy =      -94.63182476  energy(sigma->0) =      -94.63182476
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time    8.3394: real time    8.3668
    SETDIJ:  cpu time    0.0874: real time    0.0876
    TRIAL :  cpu time   66.5506: real time   66.8706
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9695
    --------------------------------------------
      LOOP:  cpu time   75.9460: real time   76.2960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5705124E-07  (-0.9036273E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762196
  -exchange      EXHF   =        88.47868883
  -V(xc)+E(xc)   XCENC  =       114.17904788
  PAW double counting   =      3713.58487392    -3723.09061282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878933
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time    8.3934: real time    8.4135
    SETDIJ:  cpu time    0.0477: real time    0.0478
    TRIAL :  cpu time   66.6616: real time   66.8272
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9607: real time    0.9722
    --------------------------------------------
      LOOP:  cpu time   76.0640: real time   76.2614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4664798E-06  (-0.1084916E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61750130
  -exchange      EXHF   =        88.47868558
  -V(xc)+E(xc)   XCENC  =       114.17901751
  PAW double counting   =      3713.58465165    -3723.09039034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39887610
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182423 eV

  energy without entropy =      -94.63182423  energy(sigma->0) =      -94.63182423
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time    8.3451: real time    8.3651
    SETDIJ:  cpu time    0.0968: real time    0.0971
    TRIAL :  cpu time   66.4143: real time   66.7770
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.8228: real time   76.2081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3671303E-06  (-0.8487442E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61773019
  -exchange      EXHF   =        88.47869224
  -V(xc)+E(xc)   XCENC  =       114.17905844
  PAW double counting   =      3713.58500259    -3723.09074178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39869468
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time    8.3440: real time    8.3713
    SETDIJ:  cpu time    0.0852: real time    0.0854
    TRIAL :  cpu time   66.5130: real time   66.8391
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9640: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   75.9080: real time   76.2639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1520852E-06  (-0.6512900E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758350
  -exchange      EXHF   =        88.47868776
  -V(xc)+E(xc)   XCENC  =       114.17903254
  PAW double counting   =      3713.58482734    -3723.09056609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881128
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182445 eV

  energy without entropy =      -94.63182445  energy(sigma->0) =      -94.63182445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time    8.3450: real time    8.3650
    SETDIJ:  cpu time    0.0902: real time    0.0905
    TRIAL :  cpu time   66.6834: real time   66.8444
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9649: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   76.0851: real time   76.2687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1300950E-06  (-0.6835654E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763475
  -exchange      EXHF   =        88.47868954
  -V(xc)+E(xc)   XCENC  =       114.17904641
  PAW double counting   =      3713.58482648    -3723.09056556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877549
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time    8.4647: real time    8.4892
    SETDIJ:  cpu time    0.0185: real time    0.0185
    TRIAL :  cpu time   66.5998: real time   66.9670
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9652
    --------------------------------------------
      LOOP:  cpu time   76.0470: real time   76.4410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9266387E-07  (-0.8297949E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764997
  -exchange      EXHF   =        88.47868978
  -V(xc)+E(xc)   XCENC  =       114.17905128
  PAW double counting   =      3713.58488102    -3723.09062008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876548
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time    8.3416: real time    8.3695
    SETDIJ:  cpu time    0.0916: real time    0.0918
    TRIAL :  cpu time   66.4844: real time   66.8390
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9632: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   75.8822: real time   76.2676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2472552E-06  (-0.6807760E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61753477
  -exchange      EXHF   =        88.47868658
  -V(xc)+E(xc)   XCENC  =       114.17902325
  PAW double counting   =      3713.58472290    -3723.09046166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39884950
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182442 eV

  energy without entropy =      -94.63182442  energy(sigma->0) =      -94.63182442
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time    8.3470: real time    8.3685
    SETDIJ:  cpu time    0.0885: real time    0.0887
    TRIAL :  cpu time   66.5153: real time   66.7249
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   75.9179: real time   76.1517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3474897E-06  (-0.6783556E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61770308
  -exchange      EXHF   =        88.47869137
  -V(xc)+E(xc)   XCENC  =       114.17906269
  PAW double counting   =      3713.58494116    -3723.09068030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39872539
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182477 eV

  energy without entropy =      -94.63182477  energy(sigma->0) =      -94.63182477
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time    8.3401: real time    8.3613
    SETDIJ:  cpu time    0.0974: real time    0.0977
    TRIAL :  cpu time   66.5154: real time   66.9138
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9614: real time    0.9638
    --------------------------------------------
      LOOP:  cpu time   75.9152: real time   76.3374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3218261E-06  (-0.6975272E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61755225
  -exchange      EXHF   =        88.47868696
  -V(xc)+E(xc)   XCENC  =       114.17903271
  PAW double counting   =      3713.58475266    -3723.09049138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39884193
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182445 eV

  energy without entropy =      -94.63182445  energy(sigma->0) =      -94.63182445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time    8.3333: real time    8.3651
    SETDIJ:  cpu time    0.0943: real time    0.0945
    TRIAL :  cpu time   66.5264: real time   66.9134
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9678: real time    0.9705
    --------------------------------------------
      LOOP:  cpu time   75.9235: real time   76.3452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372109E-07  (-0.5283101E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033509 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760772
  -exchange      EXHF   =        88.47868859
  -V(xc)+E(xc)   XCENC  =       114.17901250
  PAW double counting   =      3713.58479542    -3723.09053438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876766
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182446 eV

  energy without entropy =      -94.63182446  energy(sigma->0) =      -94.63182446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time    8.3359: real time    8.3576
    SETDIJ:  cpu time    0.0928: real time    0.0930
    TRIAL :  cpu time   66.5937: real time   66.7932
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9635: real time    0.9660
    --------------------------------------------
      LOOP:  cpu time   75.9862: real time   76.2102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3452383E-06  (-0.5571392E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61782195
  -exchange      EXHF   =        88.47869478
  -V(xc)+E(xc)   XCENC  =       114.17909184
  PAW double counting   =      3713.58514374    -3723.09088304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39863894
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182481 eV

  energy without entropy =      -94.63182481  energy(sigma->0) =      -94.63182481
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time    8.3408: real time    8.3618
    SETDIJ:  cpu time    0.0895: real time    0.0898
    TRIAL :  cpu time   66.5270: real time   66.7731
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   75.9195: real time   76.1892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4513172E-06  (-0.6221908E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61751548
  -exchange      EXHF   =        88.47868602
  -V(xc)+E(xc)   XCENC  =       114.17901303
  PAW double counting   =      3713.58465692    -3723.09039570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39885792
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182436 eV

  energy without entropy =      -94.63182436  energy(sigma->0) =      -94.63182436
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time    8.3437: real time    8.5188
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.4410: real time   66.7977
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9630: real time    0.9653
    --------------------------------------------
      LOOP:  cpu time   75.7525: real time   76.2867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294238E-06  (-0.5359402E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763120
  -exchange      EXHF   =        88.47868925
  -V(xc)+E(xc)   XCENC  =       114.17903225
  PAW double counting   =      3713.58486376    -3723.09060267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876464
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182449 eV

  energy without entropy =      -94.63182449  energy(sigma->0) =      -94.63182449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time    8.3426: real time    8.3626
    SETDIJ:  cpu time    0.0956: real time    0.0958
    TRIAL :  cpu time   66.7450: real time   66.9062
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9640: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   76.1486: real time   76.3323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2466127E-06  (-0.5852900E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61770678
  -exchange      EXHF   =        88.47869157
  -V(xc)+E(xc)   XCENC  =       114.17908112
  PAW double counting   =      3713.58498647    -3723.09072557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39874031
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182473 eV

  energy without entropy =      -94.63182473  energy(sigma->0) =      -94.63182473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time    8.3393: real time    8.3594
    SETDIJ:  cpu time    0.0922: real time    0.0925
    TRIAL :  cpu time   66.4817: real time   66.6826
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.8801: real time   76.1036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3802134E-06  (-0.6181249E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61751073
  -exchange      EXHF   =        88.47868575
  -V(xc)+E(xc)   XCENC  =       114.17900650
  PAW double counting   =      3713.58466484    -3723.09040358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39885591
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182435 eV

  energy without entropy =      -94.63182435  energy(sigma->0) =      -94.63182435
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time    8.3490: real time    8.3691
    SETDIJ:  cpu time    0.0789: real time    0.0791
    TRIAL :  cpu time   66.4338: real time   66.7965
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9652
    --------------------------------------------
      LOOP:  cpu time   75.8251: real time   76.2103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2275356E-06  (-0.5843596E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764143
  -exchange      EXHF   =        88.47868967
  -V(xc)+E(xc)   XCENC  =       114.17905698
  PAW double counting   =      3713.58485861    -3723.09059763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877956
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time    8.2128: real time    8.3740
    SETDIJ:  cpu time    0.0793: real time    0.0795
    TRIAL :  cpu time   66.9329: real time   67.0944
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9660
    --------------------------------------------
      LOOP:  cpu time   76.1900: real time   76.5152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9342102E-07  (-0.5071937E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760943
  -exchange      EXHF   =        88.47868878
  -V(xc)+E(xc)   XCENC  =       114.17903495
  PAW double counting   =      3713.58481879    -3723.09055769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878867
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182449 eV

  energy without entropy =      -94.63182449  energy(sigma->0) =      -94.63182449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time    8.3497: real time    8.3697
    SETDIJ:  cpu time    0.0813: real time    0.0815
    TRIAL :  cpu time   66.6085: real time   66.7922
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9728
    --------------------------------------------
      LOOP:  cpu time   76.0024: real time   76.2176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9099767E-07  (-0.5036463E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61767302
  -exchange      EXHF   =        88.47869041
  -V(xc)+E(xc)   XCENC  =       114.17906196
  PAW double counting   =      3713.58490194    -3723.09064104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39875360
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time    8.3458: real time    8.3658
    SETDIJ:  cpu time    0.0833: real time    0.0835
    TRIAL :  cpu time   66.4895: real time   66.8531
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9653
    --------------------------------------------
      LOOP:  cpu time   75.8828: real time   76.2689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8054985E-07  (-0.5364331E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61753003
  -exchange      EXHF   =        88.47868637
  -V(xc)+E(xc)   XCENC  =       114.17901172
  PAW double counting   =      3713.58469102    -3723.09042977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39884259
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182450 eV

  energy without entropy =      -94.63182450  energy(sigma->0) =      -94.63182450
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time    8.3367: real time    8.3639
    SETDIJ:  cpu time    0.0911: real time    0.0913
    TRIAL :  cpu time   66.5023: real time   66.8143
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9616: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   75.8941: real time   76.2358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3122609E-06  (-0.5232570E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61769075
  -exchange      EXHF   =        88.47869107
  -V(xc)+E(xc)   XCENC  =       114.17906830
  PAW double counting   =      3713.58491480    -3723.09065393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39874307
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182481 eV

  energy without entropy =      -94.63182481  energy(sigma->0) =      -94.63182481
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time    8.3436: real time    8.3636
    SETDIJ:  cpu time    0.0838: real time    0.0840
    TRIAL :  cpu time   66.6773: real time   66.8524
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9653
    --------------------------------------------
      LOOP:  cpu time   76.0692: real time   76.2669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3179866E-06  (-0.4406691E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758613
  -exchange      EXHF   =        88.47868792
  -V(xc)+E(xc)   XCENC  =       114.17902414
  PAW double counting   =      3713.58479485    -3723.09053370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880035
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182449 eV

  energy without entropy =      -94.63182449  energy(sigma->0) =      -94.63182449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time    8.3453: real time    8.3761
    SETDIJ:  cpu time    0.0715: real time    0.0717
    TRIAL :  cpu time   66.3658: real time   66.7268
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9624: real time    0.9648
    --------------------------------------------
      LOOP:  cpu time   75.7473: real time   76.1415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1464587E-06  (-0.4078327E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763726
  -exchange      EXHF   =        88.47868951
  -V(xc)+E(xc)   XCENC  =       114.17904176
  PAW double counting   =      3713.58484647    -3723.09058551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876838
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time    8.3386: real time    8.3659
    SETDIJ:  cpu time    0.0756: real time    0.0757
    TRIAL :  cpu time   66.4893: real time   66.8091
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   75.8710: real time   76.2206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1909257E-07  (-0.5634506E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61765982
  -exchange      EXHF   =        88.47869015
  -V(xc)+E(xc)   XCENC  =       114.17907208
  PAW double counting   =      3713.58488401    -3723.09062305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877680
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time    8.3429: real time    8.3629
    SETDIJ:  cpu time    0.0826: real time    0.0828
    TRIAL :  cpu time   66.6206: real time   66.7862
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9633: real time    0.9656
    --------------------------------------------
      LOOP:  cpu time   76.0123: real time   76.2004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4354265E-06  (-0.5618572E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61749206
  -exchange      EXHF   =        88.47868528
  -V(xc)+E(xc)   XCENC  =       114.17899954
  PAW double counting   =      3713.58463228    -3723.09037096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39886708
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182422 eV

  energy without entropy =      -94.63182422  energy(sigma->0) =      -94.63182422
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time    8.3377: real time    8.3652
    SETDIJ:  cpu time    0.0792: real time    0.0794
    TRIAL :  cpu time   66.4909: real time   66.8562
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9653
    --------------------------------------------
      LOOP:  cpu time   75.8717: real time   76.2669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4202739E-06  (-0.4347897E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61768461
  -exchange      EXHF   =        88.47869092
  -V(xc)+E(xc)   XCENC  =       114.17906035
  PAW double counting   =      3713.58492123    -3723.09066029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39874103
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time    8.3329: real time    8.3626
    SETDIJ:  cpu time    0.0886: real time    0.0888
    TRIAL :  cpu time   66.4387: real time   66.7621
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9695
    --------------------------------------------
      LOOP:  cpu time   75.8284: real time   76.1840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1707317E-06  (-0.3943550E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61765000
  -exchange      EXHF   =        88.47868986
  -V(xc)+E(xc)   XCENC  =       114.17904309
  PAW double counting   =      3713.58488411    -3723.09062310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39875719
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182447 eV

  energy without entropy =      -94.63182447  energy(sigma->0) =      -94.63182447
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time    8.3396: real time    8.3596
    SETDIJ:  cpu time    0.0978: real time    0.0980
    TRIAL :  cpu time   66.6848: real time   66.8458
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.0865: real time   76.2701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518410E-06  (-0.4425031E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762494
  -exchange      EXHF   =        88.47868911
  -V(xc)+E(xc)   XCENC  =       114.17904586
  PAW double counting   =      3713.58484481    -3723.09058376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878447
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time    8.3507: real time    8.3711
    SETDIJ:  cpu time    0.0837: real time    0.0839
    TRIAL :  cpu time   66.6950: real time   66.8559
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9631: real time    0.9654
    --------------------------------------------
      LOOP:  cpu time   76.0931: real time   76.2768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1101903E-06  (-0.5114559E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760591
  -exchange      EXHF   =        88.47868858
  -V(xc)+E(xc)   XCENC  =       114.17902865
  PAW double counting   =      3713.58479347    -3723.09053242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878567
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182451 eV

  energy without entropy =      -94.63182451  energy(sigma->0) =      -94.63182451
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time    8.3460: real time    8.3660
    SETDIJ:  cpu time    0.0985: real time    0.0988
    TRIAL :  cpu time   66.6816: real time   66.8430
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   76.0914: real time   76.2753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6942992E-07  (-0.5394544E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61767610
  -exchange      EXHF   =        88.47869062
  -V(xc)+E(xc)   XCENC  =       114.17905516
  PAW double counting   =      3713.58492494    -3723.09066400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39874398
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time    8.3508: real time    8.3709
    SETDIJ:  cpu time    0.0819: real time    0.0821
    TRIAL :  cpu time   66.7526: real time   66.9137
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9625: real time    0.9648
    --------------------------------------------
      LOOP:  cpu time   76.1487: real time   76.3323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8528605E-07  (-0.4396753E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759913
  -exchange      EXHF   =        88.47868833
  -V(xc)+E(xc)   XCENC  =       114.17904068
  PAW double counting   =      3713.58480917    -3723.09054805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880428
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182450 eV

  energy without entropy =      -94.63182450  energy(sigma->0) =      -94.63182450
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time    8.3437: real time    8.3637
    SETDIJ:  cpu time    0.0938: real time    0.0940
    TRIAL :  cpu time   66.8999: real time   67.0619
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9636: real time    0.9660
    --------------------------------------------
      LOOP:  cpu time   76.3027: real time   76.4873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1178696E-06  (-0.4371004E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762185
  -exchange      EXHF   =        88.47868898
  -V(xc)+E(xc)   XCENC  =       114.17904205
  PAW double counting   =      3713.58481683    -3723.09055585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878354
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time    8.3471: real time    8.3671
    SETDIJ:  cpu time    0.0818: real time    0.0820
    TRIAL :  cpu time   66.9567: real time   67.1191
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9626: real time    0.9649
    --------------------------------------------
      LOOP:  cpu time   76.3487: real time   76.5336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6914524E-07  (-0.3976348E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760778
  -exchange      EXHF   =        88.47868868
  -V(xc)+E(xc)   XCENC  =       114.17903028
  PAW double counting   =      3713.58480484    -3723.09054374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878574
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time    8.3473: real time    8.3677
    SETDIJ:  cpu time    0.0813: real time    0.0815
    TRIAL :  cpu time   66.8753: real time   67.0368
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9605: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   76.2659: real time   76.4502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9892119E-08  (-0.4302545E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61766075
  -exchange      EXHF   =        88.47869011
  -V(xc)+E(xc)   XCENC  =       114.17906627
  PAW double counting   =      3713.58489767    -3723.09063665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877010
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time    8.3399: real time    8.3599
    SETDIJ:  cpu time    0.0900: real time    0.0902
    TRIAL :  cpu time   66.6470: real time   66.8083
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9625: real time    0.9648
    --------------------------------------------
      LOOP:  cpu time   76.0421: real time   76.2260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7628296E-07  (-0.4683610E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758638
  -exchange      EXHF   =        88.47868800
  -V(xc)+E(xc)   XCENC  =       114.17901259
  PAW double counting   =      3713.58473441    -3723.09047335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878864
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time    8.3392: real time    8.3592
    SETDIJ:  cpu time    0.0794: real time    0.0796
    TRIAL :  cpu time   66.8615: real time   67.0233
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9958: real time    0.9982
    --------------------------------------------
      LOOP:  cpu time   76.2775: real time   76.4619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1890089E-06  (-0.4201310E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61765877
  -exchange      EXHF   =        88.47869008
  -V(xc)+E(xc)   XCENC  =       114.17906769
  PAW double counting   =      3713.58491098    -3723.09064994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877359
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182479 eV

  energy without entropy =      -94.63182479  energy(sigma->0) =      -94.63182479
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time    8.3418: real time    8.3618
    SETDIJ:  cpu time    0.0827: real time    0.0829
    TRIAL :  cpu time   66.6264: real time   66.7873
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9606: real time    0.9629
    --------------------------------------------
      LOOP:  cpu time   76.0118: real time   76.1952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1393141E-06  (-0.4304671E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759141
  -exchange      EXHF   =        88.47868795
  -V(xc)+E(xc)   XCENC  =       114.17903484
  PAW double counting   =      3713.58476443    -3723.09050335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880587
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time    8.3443: real time    8.3643
    SETDIJ:  cpu time    0.0811: real time    0.0813
    TRIAL :  cpu time   66.9603: real time   67.1226
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9627: real time    0.9650
    --------------------------------------------
      LOOP:  cpu time   76.3499: real time   76.5347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1358094E-06  (-0.4095140E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759238
  -exchange      EXHF   =        88.47868821
  -V(xc)+E(xc)   XCENC  =       114.17903407
  PAW double counting   =      3713.58477963    -3723.09051851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880431
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182451 eV

  energy without entropy =      -94.63182451  energy(sigma->0) =      -94.63182451
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time    8.3371: real time    8.3571
    SETDIJ:  cpu time    0.0901: real time    0.0904
    TRIAL :  cpu time   66.6327: real time   66.7935
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9623: real time    0.9646
    --------------------------------------------
      LOOP:  cpu time   76.0226: real time   76.2059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1241610E-06  (-0.3239541E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762217
  -exchange      EXHF   =        88.47868912
  -V(xc)+E(xc)   XCENC  =       114.17904722
  PAW double counting   =      3713.58482469    -3723.09056362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878865
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time    8.3383: real time    8.3585
    SETDIJ:  cpu time    0.1705: real time    0.1709
    TRIAL :  cpu time   66.9292: real time   67.0930
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9660
    --------------------------------------------
      LOOP:  cpu time   76.4020: real time   76.5888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9608766E-07  (-0.4006139E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762892
  -exchange      EXHF   =        88.47868922
  -V(xc)+E(xc)   XCENC  =       114.17904758
  PAW double counting   =      3713.58484074    -3723.09057970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878225
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182454 eV

  energy without entropy =      -94.63182454  energy(sigma->0) =      -94.63182454
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time    8.3456: real time    8.3656
    SETDIJ:  cpu time    0.0886: real time    0.0888
    TRIAL :  cpu time   66.8781: real time   67.0399
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9606: real time    0.9629
    --------------------------------------------
      LOOP:  cpu time   76.2735: real time   76.4579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3419200E-07  (-0.3796535E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759930
  -exchange      EXHF   =        88.47868836
  -V(xc)+E(xc)   XCENC  =       114.17902127
  PAW double counting   =      3713.58477205    -3723.09051101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878473
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182457 eV

  energy without entropy =      -94.63182457  energy(sigma->0) =      -94.63182457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time    8.3408: real time    8.3608
    SETDIJ:  cpu time    0.1002: real time    0.1004
    TRIAL :  cpu time   66.7298: real time   66.8911
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   76.1347: real time   76.3185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8478764E-07  (-0.3884308E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61769732
  -exchange      EXHF   =        88.47869122
  -V(xc)+E(xc)   XCENC  =       114.17907301
  PAW double counting   =      3713.58494284    -3723.09068195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39874124
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time    8.3439: real time    8.3639
    SETDIJ:  cpu time    0.0830: real time    0.0832
    TRIAL :  cpu time   67.2047: real time   67.3674
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9612: real time    0.9635
    --------------------------------------------
      LOOP:  cpu time   76.5936: real time   76.7789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1918593E-06  (-0.4241725E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61755866
  -exchange      EXHF   =        88.47868719
  -V(xc)+E(xc)   XCENC  =       114.17901821
  PAW double counting   =      3713.58473509    -3723.09047392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882116
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182447 eV

  energy without entropy =      -94.63182447  energy(sigma->0) =      -94.63182447
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time    8.3400: real time    8.3599
    SETDIJ:  cpu time    0.0784: real time    0.0786
    TRIAL :  cpu time   66.7612: real time   66.9228
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9619: real time    0.9642
    --------------------------------------------
      LOOP:  cpu time   76.1429: real time   76.3269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076310E-06  (-0.3389509E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763956
  -exchange      EXHF   =        88.47868967
  -V(xc)+E(xc)   XCENC  =       114.17905306
  PAW double counting   =      3713.58483774    -3723.09057672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877754
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time    8.3396: real time    8.3602
    SETDIJ:  cpu time    0.0904: real time    0.0906
    TRIAL :  cpu time   66.7519: real time   66.9125
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9608: real time    0.9631
    --------------------------------------------
      LOOP:  cpu time   76.1441: real time   76.3279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8347615E-07  (-0.3439147E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762359
  -exchange      EXHF   =        88.47868905
  -V(xc)+E(xc)   XCENC  =       114.17903978
  PAW double counting   =      3713.58482474    -3723.09056372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877969
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time    8.3401: real time    8.3607
    SETDIJ:  cpu time    0.0872: real time    0.0874
    TRIAL :  cpu time   69.3726: real time   69.5698
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9607: real time    0.9630
    --------------------------------------------
      LOOP:  cpu time   78.7620: real time   78.9823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2304660E-08  (-0.3790870E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761849
  -exchange      EXHF   =        88.47868884
  -V(xc)+E(xc)   XCENC  =       114.17904308
  PAW double counting   =      3713.58483421    -3723.09057314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878793
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time    8.3429: real time    8.3633
    SETDIJ:  cpu time    0.2003: real time    0.2008
    TRIAL :  cpu time   66.7286: real time   66.8896
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9616: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   76.2344: real time   76.4186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6086111E-07  (-0.3367797E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760690
  -exchange      EXHF   =        88.47868868
  -V(xc)+E(xc)   XCENC  =       114.17904262
  PAW double counting   =      3713.58479710    -3723.09053601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879898
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182472 eV

  energy without entropy =      -94.63182472  energy(sigma->0) =      -94.63182472
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time    8.3394: real time    8.3600
    SETDIJ:  cpu time    0.0823: real time    0.0825
    TRIAL :  cpu time   66.7334: real time   66.9206
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   76.1175: real time   76.3284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2080651E-07  (-0.3237174E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762952
  -exchange      EXHF   =        88.47868916
  -V(xc)+E(xc)   XCENC  =       114.17905486
  PAW double counting   =      3713.58481957    -3723.09055862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878892
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time    8.3421: real time    8.3621
    SETDIJ:  cpu time    0.0806: real time    0.0808
    TRIAL :  cpu time   66.6767: real time   66.8381
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9632
    --------------------------------------------
      LOOP:  cpu time   76.0608: real time   76.2446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1293020E-06  (-0.3841235E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756284
  -exchange      EXHF   =        88.47868724
  -V(xc)+E(xc)   XCENC  =       114.17902248
  PAW double counting   =      3713.58472728    -3723.09046612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882139
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182457 eV

  energy without entropy =      -94.63182457  energy(sigma->0) =      -94.63182457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time    8.3378: real time    8.3578
    SETDIJ:  cpu time    0.0789: real time    0.0791
    TRIAL :  cpu time   66.7064: real time   66.8674
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9613: real time    0.9636
    --------------------------------------------
      LOOP:  cpu time   76.0854: real time   76.2689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2378879E-06  (-0.3126550E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761996
  -exchange      EXHF   =        88.47868909
  -V(xc)+E(xc)   XCENC  =       114.17905056
  PAW double counting   =      3713.58481355    -3723.09055252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879430
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182481 eV

  energy without entropy =      -94.63182481  energy(sigma->0) =      -94.63182481
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time    8.3420: real time    8.3622
    SETDIJ:  cpu time    0.2137: real time    0.2142
    TRIAL :  cpu time   66.8659: real time   67.0274
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9613: real time    0.9636
    --------------------------------------------
      LOOP:  cpu time   76.3841: real time   76.5686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1371127E-06  (-0.3177114E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763169
  -exchange      EXHF   =        88.47868929
  -V(xc)+E(xc)   XCENC  =       114.17905211
  PAW double counting   =      3713.58482750    -3723.09056655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878410
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time    8.3423: real time    8.3623
    SETDIJ:  cpu time    0.0840: real time    0.0842
    TRIAL :  cpu time   66.5376: real time   66.6988
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9597: real time    0.9620
    --------------------------------------------
      LOOP:  cpu time   75.9244: real time   76.1081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5180891E-07  (-0.3442220E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757210
  -exchange      EXHF   =        88.47868747
  -V(xc)+E(xc)   XCENC  =       114.17901364
  PAW double counting   =      3713.58474257    -3723.09048143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880354
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time    8.3380: real time    8.3580
    SETDIJ:  cpu time    0.0832: real time    0.0834
    TRIAL :  cpu time   66.7698: real time   66.9310
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9595: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   76.1527: real time   76.3363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1590884E-06  (-0.3670169E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61769122
  -exchange      EXHF   =        88.47869112
  -V(xc)+E(xc)   XCENC  =       114.17908889
  PAW double counting   =      3713.58491274    -3723.09065187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876321
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182478 eV

  energy without entropy =      -94.63182478  energy(sigma->0) =      -94.63182478
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time    8.3402: real time    8.3601
    SETDIJ:  cpu time    0.0932: real time    0.0934
    TRIAL :  cpu time   66.9440: real time   67.1059
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9611: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   76.3399: real time   76.5243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3322016E-06  (-0.3083490E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61749476
  -exchange      EXHF   =        88.47868534
  -V(xc)+E(xc)   XCENC  =       114.17899579
  PAW double counting   =      3713.58463622    -3723.09037489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39886092
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182445 eV

  energy without entropy =      -94.63182445  energy(sigma->0) =      -94.63182445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time    8.3389: real time    8.3589
    SETDIJ:  cpu time    0.1222: real time    0.1225
    TRIAL :  cpu time   66.7812: real time   66.9428
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9627: real time    0.9651
    --------------------------------------------
      LOOP:  cpu time   76.2061: real time   76.3904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2590878E-06  (-0.2669519E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61765701
  -exchange      EXHF   =        88.47869022
  -V(xc)+E(xc)   XCENC  =       114.17906647
  PAW double counting   =      3713.58487171    -3723.09061078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877409
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182471 eV

  energy without entropy =      -94.63182471  energy(sigma->0) =      -94.63182471
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time    8.3409: real time    8.3609
    SETDIJ:  cpu time    0.0819: real time    0.0821
    TRIAL :  cpu time   66.9231: real time   67.0845
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9607: real time    0.9631
    --------------------------------------------
      LOOP:  cpu time   76.3077: real time   76.4916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5985930E-07  (-0.3072056E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760405
  -exchange      EXHF   =        88.47868848
  -V(xc)+E(xc)   XCENC  =       114.17904451
  PAW double counting   =      3713.58478513    -3723.09052406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880343
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time    8.3383: real time    8.3583
    SETDIJ:  cpu time    0.0973: real time    0.0976
    TRIAL :  cpu time   66.7315: real time   66.8931
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9616: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   76.1301: real time   76.3142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5740276E-08  (-0.2873582E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61755695
  -exchange      EXHF   =        88.47868717
  -V(xc)+E(xc)   XCENC  =       114.17902677
  PAW double counting   =      3713.58470151    -3723.09044033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883159
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time    8.3443: real time    8.3643
    SETDIJ:  cpu time    0.1663: real time    0.1667
    TRIAL :  cpu time   66.7525: real time   66.9141
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9607: real time    0.9630
    --------------------------------------------
      LOOP:  cpu time   76.2245: real time   76.4088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1535136E-07  (-0.2956057E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763199
  -exchange      EXHF   =        88.47868934
  -V(xc)+E(xc)   XCENC  =       114.17905236
  PAW double counting   =      3713.58481959    -3723.09055856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878417
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time    8.3353: real time    8.3553
    SETDIJ:  cpu time    0.0857: real time    0.0859
    TRIAL :  cpu time   66.9021: real time   67.0636
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9622: real time    0.9646
    --------------------------------------------
      LOOP:  cpu time   76.2864: real time   76.4704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2351953E-08  (-0.3016653E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760148
  -exchange      EXHF   =        88.47868854
  -V(xc)+E(xc)   XCENC  =       114.17902795
  PAW double counting   =      3713.58476929    -3723.09050826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878948
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time    8.3374: real time    8.3574
    SETDIJ:  cpu time    0.0934: real time    0.0936
    TRIAL :  cpu time   66.8150: real time   66.9768
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9624: real time    0.9647
    --------------------------------------------
      LOOP:  cpu time   76.2095: real time   76.3937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380567E-06  (-0.2877697E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61767904
  -exchange      EXHF   =        88.47869057
  -V(xc)+E(xc)   XCENC  =       114.17907411
  PAW double counting   =      3713.58491220    -3723.09065128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876013
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182481 eV

  energy without entropy =      -94.63182481  energy(sigma->0) =      -94.63182481
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time    8.3463: real time    8.3662
    SETDIJ:  cpu time    0.0773: real time    0.0775
    TRIAL :  cpu time   66.7922: real time   66.9535
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9608: real time    0.9631
    --------------------------------------------
      LOOP:  cpu time   76.1770: real time   76.3609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2106030E-06  (-0.3262091E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61754070
  -exchange      EXHF   =        88.47868665
  -V(xc)+E(xc)   XCENC  =       114.17900588
  PAW double counting   =      3713.58468673    -3723.09042555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882638
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time    8.3423: real time    8.3626
    SETDIJ:  cpu time    0.1742: real time    0.1746
    TRIAL :  cpu time   66.7456: real time   66.9067
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9627: real time    0.9650
    --------------------------------------------
      LOOP:  cpu time   76.2257: real time   76.4099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1135427E-06  (-0.2726167E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764171
  -exchange      EXHF   =        88.47868973
  -V(xc)+E(xc)   XCENC  =       114.17906356
  PAW double counting   =      3713.58484655    -3723.09058556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878605
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182471 eV

  energy without entropy =      -94.63182471  energy(sigma->0) =      -94.63182471
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time    8.3409: real time    8.3609
    SETDIJ:  cpu time    0.0853: real time    0.0855
    TRIAL :  cpu time   66.8427: real time   67.0046
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9611: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   76.2305: real time   76.4148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1072040E-06  (-0.2828307E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760721
  -exchange      EXHF   =        88.47868856
  -V(xc)+E(xc)   XCENC  =       114.17905036
  PAW double counting   =      3713.58478943    -3723.09052836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880638
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182482 eV

  energy without entropy =      -94.63182482  energy(sigma->0) =      -94.63182482
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time    8.3381: real time    8.3581
    SETDIJ:  cpu time    0.0929: real time    0.0932
    TRIAL :  cpu time   66.7536: real time   66.9147
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9611: real time    0.9635
    --------------------------------------------
      LOOP:  cpu time   76.1466: real time   76.3302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3555365E-06  (-0.3046756E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61754636
  -exchange      EXHF   =        88.47868681
  -V(xc)+E(xc)   XCENC  =       114.17899775
  PAW double counting   =      3713.58468735    -3723.09042619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881260
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182446 eV

  energy without entropy =      -94.63182446  energy(sigma->0) =      -94.63182446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time    8.3337: real time    8.3537
    SETDIJ:  cpu time    0.0941: real time    0.0943
    TRIAL :  cpu time   66.9164: real time   67.0783
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9617: real time    0.9641
    --------------------------------------------
      LOOP:  cpu time   76.3068: real time   76.4912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3440218E-06  (-0.3228005E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61773519
  -exchange      EXHF   =        88.47869240
  -V(xc)+E(xc)   XCENC  =       114.17910356
  PAW double counting   =      3713.58499382    -3723.09073303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39873515
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182481 eV

  energy without entropy =      -94.63182481  energy(sigma->0) =      -94.63182481
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time    8.3407: real time    8.3607
    SETDIJ:  cpu time    0.0897: real time    0.0899
    TRIAL :  cpu time   66.8219: real time   66.9835
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9643: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   76.2170: real time   76.4012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3433615E-06  (-0.3140144E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61750476
  -exchange      EXHF   =        88.47868561
  -V(xc)+E(xc)   XCENC  =       114.17898641
  PAW double counting   =      3713.58463458    -3723.09037328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39884179
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182446 eV

  energy without entropy =      -94.63182446  energy(sigma->0) =      -94.63182446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time    8.3387: real time    8.3586
    SETDIJ:  cpu time    0.0939: real time    0.0941
    TRIAL :  cpu time   66.7503: real time   66.9114
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9616: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   76.1455: real time   76.3291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2092484E-06  (-0.2908602E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61768383
  -exchange      EXHF   =        88.47869079
  -V(xc)+E(xc)   XCENC  =       114.17908088
  PAW double counting   =      3713.58490883    -3723.09064795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876217
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time    8.3384: real time    8.3584
    SETDIJ:  cpu time    0.0920: real time    0.0922
    TRIAL :  cpu time   66.6622: real time   66.8235
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9611: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   76.0543: real time   76.2381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1487533E-06  (-0.2675189E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61755924
  -exchange      EXHF   =        88.47868722
  -V(xc)+E(xc)   XCENC  =       114.17901216
  PAW double counting   =      3713.58472464    -3723.09046347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881460
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182452 eV

  energy without entropy =      -94.63182452  energy(sigma->0) =      -94.63182452
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time    8.3449: real time    8.3649
    SETDIJ:  cpu time    0.0792: real time    0.0794
    TRIAL :  cpu time   66.7044: real time   66.8700
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.0868: real time   76.2844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2009242E-06  (-0.2583954E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61766057
  -exchange      EXHF   =        88.47869022
  -V(xc)+E(xc)   XCENC  =       114.17906941
  PAW double counting   =      3713.58487223    -3723.09061130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877349
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182472 eV

  energy without entropy =      -94.63182472  energy(sigma->0) =      -94.63182472
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time    8.3372: real time    8.3572
    SETDIJ:  cpu time    0.0932: real time    0.0934
    TRIAL :  cpu time   66.3534: real time   66.7276
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9638
    --------------------------------------------
      LOOP:  cpu time   75.7464: real time   76.1431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1454819E-06  (-0.2576700E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61755183
  -exchange      EXHF   =        88.47868699
  -V(xc)+E(xc)   XCENC  =       114.17902089
  PAW double counting   =      3713.58470603    -3723.09044484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883060
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time    8.3302: real time    8.3577
    SETDIJ:  cpu time    0.0981: real time    0.0983
    TRIAL :  cpu time   66.4349: real time   66.7591
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9611: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   75.8266: real time   76.1809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1246290E-06  (-0.2412500E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763298
  -exchange      EXHF   =        88.47868938
  -V(xc)+E(xc)   XCENC  =       114.17903322
  PAW double counting   =      3713.58483988    -3723.09057886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876412
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time    8.3377: real time    8.3577
    SETDIJ:  cpu time    0.0865: real time    0.0867
    TRIAL :  cpu time   66.5969: real time   66.7588
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9618: real time    0.9641
    --------------------------------------------
      LOOP:  cpu time   75.9833: real time   76.1677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8603365E-07  (-0.3150278E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61768260
  -exchange      EXHF   =        88.47869082
  -V(xc)+E(xc)   XCENC  =       114.17908272
  PAW double counting   =      3713.58492098    -3723.09066007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876541
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182479 eV

  energy without entropy =      -94.63182479  energy(sigma->0) =      -94.63182479
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time    8.4136: real time    8.4384
    SETDIJ:  cpu time    0.0456: real time    0.0457
    TRIAL :  cpu time   66.3807: real time   66.7530
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9623: real time    0.9647
    --------------------------------------------
      LOOP:  cpu time   75.8026: real time   76.2021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2357397E-06  (-0.3077897E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61752155
  -exchange      EXHF   =        88.47868615
  -V(xc)+E(xc)   XCENC  =       114.17898722
  PAW double counting   =      3713.58464455    -3723.09038326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882643
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time    8.3283: real time    8.3564
    SETDIJ:  cpu time    0.0893: real time    0.0895
    TRIAL :  cpu time   66.4669: real time   66.8004
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9645
    --------------------------------------------
      LOOP:  cpu time   75.8476: real time   76.2118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3432856E-06  (-0.2903094E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61770208
  -exchange      EXHF   =        88.47869144
  -V(xc)+E(xc)   XCENC  =       114.17908509
  PAW double counting   =      3713.58494415    -3723.09068328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39874899
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182490 eV

  energy without entropy =      -94.63182490  energy(sigma->0) =      -94.63182490
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time    8.3475: real time    8.3675
    SETDIJ:  cpu time    0.0866: real time    0.0868
    TRIAL :  cpu time   66.7625: real time   66.9238
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.1617: real time   76.3455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2286406E-06  (-0.2719824E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756556
  -exchange      EXHF   =        88.47868748
  -V(xc)+E(xc)   XCENC  =       114.17903417
  PAW double counting   =      3713.58472941    -3723.09046828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883066
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time    8.3359: real time    8.3558
    SETDIJ:  cpu time    0.1008: real time    0.1010
    TRIAL :  cpu time   66.7845: real time   66.9538
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9617: real time    0.9640
    --------------------------------------------
      LOOP:  cpu time   76.1844: real time   76.3762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064118E-06  (-0.2421421E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758572
  -exchange      EXHF   =        88.47868786
  -V(xc)+E(xc)   XCENC  =       114.17902193
  PAW double counting   =      3713.58475636    -3723.09049523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879875
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182478 eV

  energy without entropy =      -94.63182478  energy(sigma->0) =      -94.63182478
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time    8.3377: real time    8.3577
    SETDIJ:  cpu time    0.0960: real time    0.0962
    TRIAL :  cpu time   66.6398: real time   66.8149
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9574: real time    0.9707
    --------------------------------------------
      LOOP:  cpu time   76.0315: real time   76.2401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1307035E-07  (-0.2354683E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61765601
  -exchange      EXHF   =        88.47869001
  -V(xc)+E(xc)   XCENC  =       114.17905363
  PAW double counting   =      3713.58487013    -3723.09060913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876217
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182476 eV

  energy without entropy =      -94.63182476  energy(sigma->0) =      -94.63182476
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time    8.3357: real time    8.3558
    SETDIJ:  cpu time    0.0954: real time    0.0957
    TRIAL :  cpu time   66.3684: real time   66.7415
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9628: real time    0.9651
    --------------------------------------------
      LOOP:  cpu time   75.7628: real time   76.1585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5430320E-07  (-0.2597662E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762782
  -exchange      EXHF   =        88.47868927
  -V(xc)+E(xc)   XCENC  =       114.17905932
  PAW double counting   =      3713.58483087    -3723.09056985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879528
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182471 eV

  energy without entropy =      -94.63182471  energy(sigma->0) =      -94.63182471
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time    8.3303: real time    8.3576
    SETDIJ:  cpu time    0.0912: real time    0.0914
    TRIAL :  cpu time   66.4600: real time   66.7855
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9625: real time    0.9648
    --------------------------------------------
      LOOP:  cpu time   75.8443: real time   76.1998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2048923E-06  (-0.2803816E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61754890
  -exchange      EXHF   =        88.47868679
  -V(xc)+E(xc)   XCENC  =       114.17900869
  PAW double counting   =      3713.58469898    -3723.09043783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882101
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182450 eV

  energy without entropy =      -94.63182450  energy(sigma->0) =      -94.63182450
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time    8.4468: real time    8.4670
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.6258: real time   66.7912
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9652
    --------------------------------------------
      LOOP:  cpu time   76.0378: real time   76.2258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2107004E-06  (-0.2914359E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61767055
  -exchange      EXHF   =        88.47869061
  -V(xc)+E(xc)   XCENC  =       114.17906471
  PAW double counting   =      3713.58489509    -3723.09063417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39875918
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182471 eV

  energy without entropy =      -94.63182471  energy(sigma->0) =      -94.63182471
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time    8.3241: real time    8.3565
    SETDIJ:  cpu time    0.0836: real time    0.0838
    TRIAL :  cpu time   66.4374: real time   66.8032
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9619: real time    0.9643
    --------------------------------------------
      LOOP:  cpu time   75.8080: real time   76.2087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2510887E-07  (-0.2680494E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761580
  -exchange      EXHF   =        88.47868881
  -V(xc)+E(xc)   XCENC  =       114.17904836
  PAW double counting   =      3713.58481210    -3723.09055107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879591
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182474 eV

  energy without entropy =      -94.63182474  energy(sigma->0) =      -94.63182474
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time    8.3377: real time    8.3652
    SETDIJ:  cpu time    0.0919: real time    0.0921
    TRIAL :  cpu time   66.3823: real time   66.7071
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9635: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   75.7764: real time   76.1311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1771386E-06  (-0.2510642E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756347
  -exchange      EXHF   =        88.47868729
  -V(xc)+E(xc)   XCENC  =       114.17901682
  PAW double counting   =      3713.58472653    -3723.09046537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881514
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182456 eV

  energy without entropy =      -94.63182456  energy(sigma->0) =      -94.63182456
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time    8.3411: real time    8.3611
    SETDIJ:  cpu time    0.0898: real time    0.0900
    TRIAL :  cpu time   66.6288: real time   66.7897
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9631: real time    0.9654
    --------------------------------------------
      LOOP:  cpu time   76.0233: real time   76.2067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1516187E-06  (-0.2352200E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61766062
  -exchange      EXHF   =        88.47869020
  -V(xc)+E(xc)   XCENC  =       114.17906645
  PAW double counting   =      3713.58487811    -3723.09061718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877045
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182471 eV

  energy without entropy =      -94.63182471  energy(sigma->0) =      -94.63182471
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time    8.3411: real time    8.3647
    SETDIJ:  cpu time    0.0893: real time    0.0895
    TRIAL :  cpu time   66.4312: real time   66.8012
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   75.8261: real time   76.2222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2966317E-08  (-0.2605200E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758999
  -exchange      EXHF   =        88.47868805
  -V(xc)+E(xc)   XCENC  =       114.17903257
  PAW double counting   =      3713.58474852    -3723.09048746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880518
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182472 eV

  energy without entropy =      -94.63182472  energy(sigma->0) =      -94.63182472
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time    8.3301: real time    8.3602
    SETDIJ:  cpu time    0.0933: real time    0.0935
    TRIAL :  cpu time   66.4202: real time   66.7536
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9623: real time    0.9646
    --------------------------------------------
      LOOP:  cpu time   75.8067: real time   76.1727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4790263E-07  (-0.2634369E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761058
  -exchange      EXHF   =        88.47868871
  -V(xc)+E(xc)   XCENC  =       114.17904232
  PAW double counting   =      3713.58479169    -3723.09053063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879496
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time    8.3419: real time    8.3619
    SETDIJ:  cpu time    0.1188: real time    0.1191
    TRIAL :  cpu time   66.7043: real time   66.8653
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9644
    --------------------------------------------
      LOOP:  cpu time   76.1288: real time   76.3124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184176E-06  (-0.2670127E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762177
  -exchange      EXHF   =        88.47868895
  -V(xc)+E(xc)   XCENC  =       114.17903751
  PAW double counting   =      3713.58481882    -3723.09055781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877927
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182479 eV

  energy without entropy =      -94.63182479  energy(sigma->0) =      -94.63182479
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time    8.3418: real time    8.3618
    SETDIJ:  cpu time    0.1082: real time    0.1085
    TRIAL :  cpu time   66.5923: real time   66.9592
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9622: real time    0.9645
    --------------------------------------------
      LOOP:  cpu time   76.0050: real time   76.3944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8921552E-07  (-0.2638278E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763244
  -exchange      EXHF   =        88.47868942
  -V(xc)+E(xc)   XCENC  =       114.17906044
  PAW double counting   =      3713.58482876    -3723.09056777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879189
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time    8.3333: real time    8.3620
    SETDIJ:  cpu time    0.1191: real time    0.1194
    TRIAL :  cpu time   66.6446: real time   66.9885
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9622: real time    0.9645
    --------------------------------------------
      LOOP:  cpu time   76.0596: real time   76.4347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7064227E-07  (-0.2476618E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757167
  -exchange      EXHF   =        88.47868757
  -V(xc)+E(xc)   XCENC  =       114.17901879
  PAW double counting   =      3713.58472812    -3723.09046698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880923
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time    8.3402: real time    8.3602
    SETDIJ:  cpu time    0.1089: real time    0.1092
    TRIAL :  cpu time   66.7477: real time   66.9090
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9608: real time    0.9631
    --------------------------------------------
      LOOP:  cpu time   76.1585: real time   76.3423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5838911E-07  (-0.2420685E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61765021
  -exchange      EXHF   =        88.47868995
  -V(xc)+E(xc)   XCENC  =       114.17905903
  PAW double counting   =      3713.58484828    -3723.09058734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877318
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182469 eV

  energy without entropy =      -94.63182469  energy(sigma->0) =      -94.63182469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time    8.3409: real time    8.3609
    SETDIJ:  cpu time    0.0975: real time    0.0977
    TRIAL :  cpu time   66.5787: real time   66.7893
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9622: real time    0.9646
    --------------------------------------------
      LOOP:  cpu time   75.9804: real time   76.2135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8276402E-09  (-0.2826820E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761014
  -exchange      EXHF   =        88.47868861
  -V(xc)+E(xc)   XCENC  =       114.17903603
  PAW double counting   =      3713.58480457    -3723.09054347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878906
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time    8.2914: real time    8.4667
    SETDIJ:  cpu time    0.0385: real time    0.0386
    TRIAL :  cpu time   66.4200: real time   66.7744
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9638
    --------------------------------------------
      LOOP:  cpu time   75.7123: real time   76.2444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9958057E-08  (-0.2656464E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761668
  -exchange      EXHF   =        88.47868893
  -V(xc)+E(xc)   XCENC  =       114.17905291
  PAW double counting   =      3713.58479970    -3723.09053865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879969
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182469 eV

  energy without entropy =      -94.63182469  energy(sigma->0) =      -94.63182469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time    8.3408: real time    8.3608
    SETDIJ:  cpu time    0.1249: real time    0.1252
    TRIAL :  cpu time   66.5914: real time   66.7522
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9618: real time    0.9641
    --------------------------------------------
      LOOP:  cpu time   76.0195: real time   76.2029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2877323E-07  (-0.2543176E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758259
  -exchange      EXHF   =        88.47868780
  -V(xc)+E(xc)   XCENC  =       114.17903600
  PAW double counting   =      3713.58474582    -3723.09048471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881575
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time    8.3389: real time    8.3589
    SETDIJ:  cpu time    0.0959: real time    0.0962
    TRIAL :  cpu time   66.5766: real time   66.7685
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   75.9665: real time   76.1911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3419154E-07  (-0.2581722E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759701
  -exchange      EXHF   =        88.47868835
  -V(xc)+E(xc)   XCENC  =       114.17905396
  PAW double counting   =      3713.58477087    -3723.09050978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881987
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time    8.3426: real time    8.3625
    SETDIJ:  cpu time    0.1170: real time    0.1173
    TRIAL :  cpu time   66.5203: real time   66.7714
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9597: real time    0.9620
    --------------------------------------------
      LOOP:  cpu time   75.9404: real time   76.2140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7781728E-07  (-0.2433043E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756108
  -exchange      EXHF   =        88.47868712
  -V(xc)+E(xc)   XCENC  =       114.17901618
  PAW double counting   =      3713.58470926    -3723.09044812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881676
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time    8.3370: real time    8.3604
    SETDIJ:  cpu time    0.0915: real time    0.0917
    TRIAL :  cpu time   66.4327: real time   66.8515
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9620: real time    0.9644
    --------------------------------------------
      LOOP:  cpu time   75.8249: real time   76.2697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398512E-06  (-0.2576895E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61766205
  -exchange      EXHF   =        88.47869022
  -V(xc)+E(xc)   XCENC  =       114.17906919
  PAW double counting   =      3713.58487171    -3723.09061076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877184
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182476 eV

  energy without entropy =      -94.63182476  energy(sigma->0) =      -94.63182476
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time    8.3287: real time    8.3582
    SETDIJ:  cpu time    0.0929: real time    0.0932
    TRIAL :  cpu time   66.3508: real time   66.6876
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9614: real time    0.9637
    --------------------------------------------
      LOOP:  cpu time   75.7350: real time   76.1038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2014440E-06  (-0.2528524E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756417
  -exchange      EXHF   =        88.47868741
  -V(xc)+E(xc)   XCENC  =       114.17901243
  PAW double counting   =      3713.58472280    -3723.09046161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881018
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182456 eV

  energy without entropy =      -94.63182456  energy(sigma->0) =      -94.63182456
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time    8.3403: real time    8.3603
    SETDIJ:  cpu time    0.0887: real time    0.0890
    TRIAL :  cpu time   66.6165: real time   66.7782
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9607: real time    0.9630
    --------------------------------------------
      LOOP:  cpu time   76.0071: real time   76.1914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2440847E-06  (-0.2280858E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61767074
  -exchange      EXHF   =        88.47869056
  -V(xc)+E(xc)   XCENC  =       114.17907206
  PAW double counting   =      3713.58488589    -3723.09062500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39876635
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182480 eV

  energy without entropy =      -94.63182480  energy(sigma->0) =      -94.63182480
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time    8.3429: real time    8.3629
    SETDIJ:  cpu time    0.0899: real time    0.0901
    TRIAL :  cpu time   66.6269: real time   66.9901
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9623: real time    0.9647
    --------------------------------------------
      LOOP:  cpu time   76.0233: real time   76.4090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1259018E-06  (-0.2238288E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758652
  -exchange      EXHF   =        88.47868793
  -V(xc)+E(xc)   XCENC  =       114.17902726
  PAW double counting   =      3713.58475965    -3723.09049854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880322
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time    8.3389: real time    8.3675
    SETDIJ:  cpu time    0.1002: real time    0.1004
    TRIAL :  cpu time   66.3645: real time   66.7191
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9616: real time    0.9640
    --------------------------------------------
      LOOP:  cpu time   75.7665: real time   76.1523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4566846E-07  (-0.2519257E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760036
  -exchange      EXHF   =        88.47868845
  -V(xc)+E(xc)   XCENC  =       114.17905757
  PAW double counting   =      3713.58478166    -3723.09052058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882024
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182472 eV

  energy without entropy =      -94.63182472  energy(sigma->0) =      -94.63182472
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time    8.3414: real time    8.3615
    SETDIJ:  cpu time    0.1032: real time    0.1034
    TRIAL :  cpu time   66.7326: real time   66.8937
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9614: real time    0.9637
    --------------------------------------------
      LOOP:  cpu time   76.1400: real time   76.3236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1160984E-06  (-0.2578795E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61755744
  -exchange      EXHF   =        88.47868720
  -V(xc)+E(xc)   XCENC  =       114.17901454
  PAW double counting   =      3713.58470802    -3723.09044684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881886
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time    8.3418: real time    8.3623
    SETDIJ:  cpu time    0.1123: real time    0.1126
    TRIAL :  cpu time   66.6384: real time   66.8397
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.0487: real time   76.2826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9254154E-07  (-0.2141370E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61765714
  -exchange      EXHF   =        88.47869009
  -V(xc)+E(xc)   XCENC  =       114.17907724
  PAW double counting   =      3713.58486016    -3723.09059924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878459
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time    8.3439: real time    8.3646
    SETDIJ:  cpu time    0.1153: real time    0.1156
    TRIAL :  cpu time   66.4886: real time   66.9935
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9762: real time    0.9786
    --------------------------------------------
      LOOP:  cpu time   75.9255: real time   76.4538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2184606E-06  (-0.2157409E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61754587
  -exchange      EXHF   =        88.47868679
  -V(xc)+E(xc)   XCENC  =       114.17901759
  PAW double counting   =      3713.58468165    -3723.09042043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883298
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182448 eV

  energy without entropy =      -94.63182448  energy(sigma->0) =      -94.63182448
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time    8.3378: real time    8.3582
    SETDIJ:  cpu time    0.1380: real time    0.1383
    TRIAL :  cpu time   66.7603: real time   66.9209
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9628: real time    0.9651
    --------------------------------------------
      LOOP:  cpu time   76.1995: real time   76.3831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1312701E-06  (-0.2036705E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762227
  -exchange      EXHF   =        88.47868903
  -V(xc)+E(xc)   XCENC  =       114.17904364
  PAW double counting   =      3713.58480240    -3723.09054139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878480
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time    8.3400: real time    8.3604
    SETDIJ:  cpu time    0.1047: real time    0.1050
    TRIAL :  cpu time   66.5831: real time   66.7762
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9601: real time    0.9624
    --------------------------------------------
      LOOP:  cpu time   75.9883: real time   76.2043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6965047E-07  (-0.2311259E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762548
  -exchange      EXHF   =        88.47868924
  -V(xc)+E(xc)   XCENC  =       114.17903712
  PAW double counting   =      3713.58481973    -3723.09055872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877535
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time    8.3296: real time    8.3604
    SETDIJ:  cpu time    0.1055: real time    0.1058
    TRIAL :  cpu time   66.6032: real time   66.9681
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9644
    --------------------------------------------
      LOOP:  cpu time   76.0017: real time   76.4000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9992391E-07  (-0.2231798E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764813
  -exchange      EXHF   =        88.47868991
  -V(xc)+E(xc)   XCENC  =       114.17906929
  PAW double counting   =      3713.58484636    -3723.09058544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878555
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182478 eV

  energy without entropy =      -94.63182478  energy(sigma->0) =      -94.63182478
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time    8.2103: real time    8.3725
    SETDIJ:  cpu time    0.1337: real time    0.1340
    TRIAL :  cpu time   66.6002: real time   66.7604
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9613: real time    0.9642
    --------------------------------------------
      LOOP:  cpu time   75.9063: real time   76.2319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1532053E-06  (-0.1926584E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756136
  -exchange      EXHF   =        88.47868718
  -V(xc)+E(xc)   XCENC  =       114.17902263
  PAW double counting   =      3713.58472015    -3723.09045897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882302
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time    8.3484: real time    8.3684
    SETDIJ:  cpu time    0.1325: real time    0.1328
    TRIAL :  cpu time   66.6035: real time   66.7893
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9635: real time    0.9658
    --------------------------------------------
      LOOP:  cpu time   76.0490: real time   76.2574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1170652E-06  (-0.1761741E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760364
  -exchange      EXHF   =        88.47868841
  -V(xc)+E(xc)   XCENC  =       114.17903855
  PAW double counting   =      3713.58478285    -3723.09052175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879793
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182475 eV

  energy without entropy =      -94.63182475  energy(sigma->0) =      -94.63182475
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time    8.3361: real time    8.3634
    SETDIJ:  cpu time    0.1505: real time    0.1508
    TRIAL :  cpu time   66.3942: real time   66.7731
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9633
    --------------------------------------------
      LOOP:  cpu time   75.8421: real time   76.2510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2590241E-07  (-0.2316876E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763105
  -exchange      EXHF   =        88.47868929
  -V(xc)+E(xc)   XCENC  =       114.17906412
  PAW double counting   =      3713.58482191    -3723.09056088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879694
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182477 eV

  energy without entropy =      -94.63182477  energy(sigma->0) =      -94.63182477
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time    8.3411: real time    8.3687
    SETDIJ:  cpu time    0.1034: real time    0.1036
    TRIAL :  cpu time   66.5577: real time   66.8641
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.1122: real time    1.1148
    --------------------------------------------
      LOOP:  cpu time   76.1158: real time   76.4527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1343765E-06  (-0.2097468E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756557
  -exchange      EXHF   =        88.47868736
  -V(xc)+E(xc)   XCENC  =       114.17901878
  PAW double counting   =      3713.58471930    -3723.09045813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881516
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time    8.3398: real time    8.3598
    SETDIJ:  cpu time    0.1011: real time    0.1013
    TRIAL :  cpu time   66.5756: real time   66.7501
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9624: real time    0.9647
    --------------------------------------------
      LOOP:  cpu time   75.9806: real time   76.1776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1316262E-06  (-0.2219492E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762969
  -exchange      EXHF   =        88.47868928
  -V(xc)+E(xc)   XCENC  =       114.17905527
  PAW double counting   =      3713.58481775    -3723.09055672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878944
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182477 eV

  energy without entropy =      -94.63182477  energy(sigma->0) =      -94.63182477
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time    8.3325: real time    8.3606
    SETDIJ:  cpu time    0.1272: real time    0.1275
    TRIAL :  cpu time   66.3295: real time   66.6916
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9612: real time    0.9636
    --------------------------------------------
      LOOP:  cpu time   75.7512: real time   76.1440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1516196E-06  (-0.2285047E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759907
  -exchange      EXHF   =        88.47868836
  -V(xc)+E(xc)   XCENC  =       114.17905061
  PAW double counting   =      3713.58477229    -3723.09051120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881440
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time    8.3337: real time    8.3630
    SETDIJ:  cpu time    0.1606: real time    0.1610
    TRIAL :  cpu time   66.5628: real time   66.8849
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9638
    --------------------------------------------
      LOOP:  cpu time   76.0194: real time   76.3736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2502065E-07  (-0.1955964E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756866
  -exchange      EXHF   =        88.47868751
  -V(xc)+E(xc)   XCENC  =       114.17901918
  PAW double counting   =      3713.58471728    -3723.09045616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881251
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time    8.3419: real time    8.3619
    SETDIJ:  cpu time    0.1629: real time    0.1633
    TRIAL :  cpu time   66.6592: real time   66.8253
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9617: real time    0.9641
    --------------------------------------------
      LOOP:  cpu time   76.1262: real time   76.3150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3762943E-07  (-0.1979954E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764314
  -exchange      EXHF   =        88.47868964
  -V(xc)+E(xc)   XCENC  =       114.17906272
  PAW double counting   =      3713.58484332    -3723.09058236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878359
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time    8.3327: real time    8.3602
    SETDIJ:  cpu time    0.1239: real time    0.1241
    TRIAL :  cpu time   66.4279: real time   66.7919
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   75.8467: real time   76.2408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1142371E-07  (-0.2299026E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758886
  -exchange      EXHF   =        88.47868813
  -V(xc)+E(xc)   XCENC  =       114.17902322
  PAW double counting   =      3713.58474826    -3723.09048718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879697
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time    8.3291: real time    8.3585
    SETDIJ:  cpu time    0.1250: real time    0.1253
    TRIAL :  cpu time   66.4881: real time   66.8148
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9633
    --------------------------------------------
      LOOP:  cpu time   75.9043: real time   76.2630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5161473E-07  (-0.2066115E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764872
  -exchange      EXHF   =        88.47868974
  -V(xc)+E(xc)   XCENC  =       114.17907093
  PAW double counting   =      3713.58485254    -3723.09059160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878633
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time    8.3325: real time    8.3526
    SETDIJ:  cpu time    0.1417: real time    0.1421
    TRIAL :  cpu time   66.8934: real time   67.0564
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9604: real time    0.9627
    --------------------------------------------
      LOOP:  cpu time   76.3293: real time   76.5151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1310063E-06  (-0.1956900E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61754714
  -exchange      EXHF   =        88.47868687
  -V(xc)+E(xc)   XCENC  =       114.17901635
  PAW double counting   =      3713.58469174    -3723.09043053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883060
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182454 eV

  energy without entropy =      -94.63182454  energy(sigma->0) =      -94.63182454
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time    8.3391: real time    8.3626
    SETDIJ:  cpu time    0.1378: real time    0.1381
    TRIAL :  cpu time   66.4946: real time   66.7977
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9644
    --------------------------------------------
      LOOP:  cpu time   75.9360: real time   76.2653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1706999E-06  (-0.1889366E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761588
  -exchange      EXHF   =        88.47868904
  -V(xc)+E(xc)   XCENC  =       114.17905483
  PAW double counting   =      3713.58479120    -3723.09053018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880249
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182471 eV

  energy without entropy =      -94.63182471  energy(sigma->0) =      -94.63182471
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time    8.3373: real time    8.3574
    SETDIJ:  cpu time    0.1020: real time    0.1023
    TRIAL :  cpu time   66.6463: real time   66.8337
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9600: real time    0.9623
    --------------------------------------------
      LOOP:  cpu time   76.0461: real time   76.2560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5187303E-07  (-0.2053697E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760571
  -exchange      EXHF   =        88.47868853
  -V(xc)+E(xc)   XCENC  =       114.17903566
  PAW double counting   =      3713.58477073    -3723.09050964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879300
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time    8.3308: real time    8.3583
    SETDIJ:  cpu time    0.1165: real time    0.1168
    TRIAL :  cpu time   66.4000: real time   66.7646
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9620: real time    0.9643
    --------------------------------------------
      LOOP:  cpu time   75.8109: real time   76.2056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9926680E-08  (-0.2321662E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761104
  -exchange      EXHF   =        88.47868873
  -V(xc)+E(xc)   XCENC  =       114.17904831
  PAW double counting   =      3713.58478317    -3723.09052214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880046
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time    8.3372: real time    8.3655
    SETDIJ:  cpu time    0.1095: real time    0.1098
    TRIAL :  cpu time   66.5955: real time   66.9024
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9514: real time    0.9537
    --------------------------------------------
      LOOP:  cpu time   75.9941: real time   76.3318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2125671E-07  (-0.2201351E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760651
  -exchange      EXHF   =        88.47868865
  -V(xc)+E(xc)   XCENC  =       114.17904927
  PAW double counting   =      3713.58477407    -3723.09051304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880588
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time    8.3409: real time    8.3609
    SETDIJ:  cpu time    0.0655: real time    0.0657
    TRIAL :  cpu time   66.6431: real time   66.8197
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9617: real time    0.9640
    --------------------------------------------
      LOOP:  cpu time   76.0911: real time   76.2904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9712812E-07  (-0.1782210E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756703
  -exchange      EXHF   =        88.47868743
  -V(xc)+E(xc)   XCENC  =       114.17901153
  PAW double counting   =      3713.58471809    -3723.09045694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880644
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182457 eV

  energy without entropy =      -94.63182457  energy(sigma->0) =      -94.63182457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time    8.3369: real time    8.3650
    SETDIJ:  cpu time    0.1663: real time    0.1667
    TRIAL :  cpu time   66.6579: real time   66.8988
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9644
    --------------------------------------------
      LOOP:  cpu time   76.1241: real time   76.3958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2118913E-06  (-0.2022769E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61767505
  -exchange      EXHF   =        88.47869066
  -V(xc)+E(xc)   XCENC  =       114.17908190
  PAW double counting   =      3713.58488941    -3723.09062849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39877200
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182479 eV

  energy without entropy =      -94.63182479  energy(sigma->0) =      -94.63182479
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time    8.3329: real time    8.3530
    SETDIJ:  cpu time    0.1004: real time    0.1007
    TRIAL :  cpu time   66.5593: real time   66.7688
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9623: real time    0.9646
    --------------------------------------------
      LOOP:  cpu time   75.9553: real time   76.1875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1978378E-06  (-0.2175835E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756315
  -exchange      EXHF   =        88.47868726
  -V(xc)+E(xc)   XCENC  =       114.17902659
  PAW double counting   =      3713.58471609    -3723.09045490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882524
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time    8.3337: real time    8.3618
    SETDIJ:  cpu time    0.1130: real time    0.1133
    TRIAL :  cpu time   66.2222: real time   66.7323
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9608: real time    0.9631
    --------------------------------------------
      LOOP:  cpu time   75.6305: real time   76.1713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2874913E-07  (-0.1712370E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757821
  -exchange      EXHF   =        88.47868783
  -V(xc)+E(xc)   XCENC  =       114.17902951
  PAW double counting   =      3713.58473508    -3723.09047399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881361
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time    8.3409: real time    8.3609
    SETDIJ:  cpu time    0.1234: real time    0.1237
    TRIAL :  cpu time   66.7194: real time   66.8822
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9606: real time    0.9629
    --------------------------------------------
      LOOP:  cpu time   76.1449: real time   76.3304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094259E-06  (-0.1832652E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763844
  -exchange      EXHF   =        88.47868958
  -V(xc)+E(xc)   XCENC  =       114.17906403
  PAW double counting   =      3713.58483307    -3723.09057208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878965
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182473 eV

  energy without entropy =      -94.63182473  energy(sigma->0) =      -94.63182473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time    8.3342: real time    8.3542
    SETDIJ:  cpu time    0.1308: real time    0.1312
    TRIAL :  cpu time   66.8836: real time   67.0795
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9633
    --------------------------------------------
      LOOP:  cpu time   76.3111: real time   76.5297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1570188E-06  (-0.1870743E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756600
  -exchange      EXHF   =        88.47868741
  -V(xc)+E(xc)   XCENC  =       114.17903308
  PAW double counting   =      3713.58471788    -3723.09045674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882897
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182457 eV

  energy without entropy =      -94.63182457  energy(sigma->0) =      -94.63182457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time    8.3347: real time    8.3622
    SETDIJ:  cpu time    0.1387: real time    0.1390
    TRIAL :  cpu time   66.5166: real time   66.8902
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9607: real time    0.9631
    --------------------------------------------
      LOOP:  cpu time   75.9522: real time   76.3559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6230493E-07  (-0.1809240E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760069
  -exchange      EXHF   =        88.47868842
  -V(xc)+E(xc)   XCENC  =       114.17905079
  PAW double counting   =      3713.58476768    -3723.09050662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881298
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time    8.2118: real time    8.3731
    SETDIJ:  cpu time    0.1471: real time    0.1474
    TRIAL :  cpu time   66.7282: real time   66.8907
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.0535: real time   76.3801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4993217E-07  (-0.1749927E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757259
  -exchange      EXHF   =        88.47868754
  -V(xc)+E(xc)   XCENC  =       114.17901963
  PAW double counting   =      3713.58472190    -3723.09046077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880907
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time    8.3408: real time    8.3609
    SETDIJ:  cpu time    0.1504: real time    0.1508
    TRIAL :  cpu time   66.6761: real time   66.8629
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9603: real time    0.9626
    --------------------------------------------
      LOOP:  cpu time   76.1282: real time   76.3378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108497E-06  (-0.1836296E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763707
  -exchange      EXHF   =        88.47868956
  -V(xc)+E(xc)   XCENC  =       114.17906767
  PAW double counting   =      3713.58482682    -3723.09056584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879461
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182469 eV

  energy without entropy =      -94.63182469  energy(sigma->0) =      -94.63182469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time    8.3393: real time    8.3669
    SETDIJ:  cpu time    0.1340: real time    0.1343
    TRIAL :  cpu time   66.3963: real time   66.7591
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9632
    --------------------------------------------
      LOOP:  cpu time   75.8316: real time   76.2245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8344387E-07  (-0.1592671E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758909
  -exchange      EXHF   =        88.47868806
  -V(xc)+E(xc)   XCENC  =       114.17903757
  PAW double counting   =      3713.58474895    -3723.09048784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881104
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time    8.3349: real time    8.3639
    SETDIJ:  cpu time    0.0978: real time    0.0980
    TRIAL :  cpu time   66.4681: real time   66.7762
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9602: real time    0.9626
    --------------------------------------------
      LOOP:  cpu time   75.8622: real time   76.2019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2208935E-07  (-0.1405380E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758115
  -exchange      EXHF   =        88.47868783
  -V(xc)+E(xc)   XCENC  =       114.17902138
  PAW double counting   =      3713.58474186    -3723.09048071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880261
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time    8.4101: real time    8.4303
    SETDIJ:  cpu time    0.0362: real time    0.0363
    TRIAL :  cpu time   66.5679: real time   66.7443
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   75.9767: real time   76.1757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7814606E-07  (-0.1540942E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764749
  -exchange      EXHF   =        88.47868990
  -V(xc)+E(xc)   XCENC  =       114.17908457
  PAW double counting   =      3713.58483962    -3723.09057870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880138
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182471 eV

  energy without entropy =      -94.63182471  energy(sigma->0) =      -94.63182471
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time    8.3338: real time    8.3618
    SETDIJ:  cpu time    0.0926: real time    0.0928
    TRIAL :  cpu time   66.3326: real time   66.6964
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9614: real time    0.9637
    --------------------------------------------
      LOOP:  cpu time   75.7217: real time   76.1160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1998019E-06  (-0.1585031E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61753315
  -exchange      EXHF   =        88.47868638
  -V(xc)+E(xc)   XCENC  =       114.17898816
  PAW double counting   =      3713.58465863    -3723.09039743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881587
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182451 eV

  energy without entropy =      -94.63182451  energy(sigma->0) =      -94.63182451
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time    8.3302: real time    8.3595
    SETDIJ:  cpu time    0.0902: real time    0.0904
    TRIAL :  cpu time   66.3874: real time   66.7096
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.7738: real time   76.1279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2266074E-06  (-0.1634563E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61766580
  -exchange      EXHF   =        88.47869039
  -V(xc)+E(xc)   XCENC  =       114.17908876
  PAW double counting   =      3713.58486943    -3723.09060850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878779
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182474 eV

  energy without entropy =      -94.63182474  energy(sigma->0) =      -94.63182474
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time    8.3383: real time    8.3583
    SETDIJ:  cpu time    0.0921: real time    0.0923
    TRIAL :  cpu time   66.7608: real time   66.9279
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9632
    --------------------------------------------
      LOOP:  cpu time   76.1534: real time   76.3431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1410335E-06  (-0.1664372E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756651
  -exchange      EXHF   =        88.47868742
  -V(xc)+E(xc)   XCENC  =       114.17900910
  PAW double counting   =      3713.58472070    -3723.09045955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880453
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time    8.3329: real time    8.3605
    SETDIJ:  cpu time    0.1151: real time    0.1154
    TRIAL :  cpu time   66.5296: real time   66.8897
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   75.9323: real time   76.3334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8909728E-07  (-0.1719546E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762244
  -exchange      EXHF   =        88.47868918
  -V(xc)+E(xc)   XCENC  =       114.17905480
  PAW double counting   =      3713.58480255    -3723.09054153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879601
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time    8.3335: real time    8.3535
    SETDIJ:  cpu time    0.1028: real time    0.1030
    TRIAL :  cpu time   66.3078: real time   66.6503
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9607: real time    0.9630
    --------------------------------------------
      LOOP:  cpu time   75.7056: real time   76.0707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8047664E-08  (-0.1544823E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762377
  -exchange      EXHF   =        88.47868912
  -V(xc)+E(xc)   XCENC  =       114.17905622
  PAW double counting   =      3713.58480524    -3723.09054424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879601
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time    8.3354: real time    8.3555
    SETDIJ:  cpu time    0.1010: real time    0.1012
    TRIAL :  cpu time   66.5798: real time   66.7421
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9645
    --------------------------------------------
      LOOP:  cpu time   75.9801: real time   76.1651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8534562E-07  (-0.1458819E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756274
  -exchange      EXHF   =        88.47868727
  -V(xc)+E(xc)   XCENC  =       114.17902335
  PAW double counting   =      3713.58471002    -3723.09044887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882239
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time    8.4397: real time    8.4644
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.5556: real time   66.9392
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9613: real time    0.9636
    --------------------------------------------
      LOOP:  cpu time   75.9586: real time   76.3692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9106543E-07  (-0.1342614E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761701
  -exchange      EXHF   =        88.47868891
  -V(xc)+E(xc)   XCENC  =       114.17904936
  PAW double counting   =      3713.58479347    -3723.09053245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879574
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time    8.3299: real time    8.3585
    SETDIJ:  cpu time    0.0895: real time    0.0897
    TRIAL :  cpu time   66.3668: real time   66.7172
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.7461: real time   76.1277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7483777E-08  (-0.1511637E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760747
  -exchange      EXHF   =        88.47868862
  -V(xc)+E(xc)   XCENC  =       114.17904402
  PAW double counting   =      3713.58477923    -3723.09051816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879968
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time    8.3413: real time    8.3616
    SETDIJ:  cpu time    0.0853: real time    0.0855
    TRIAL :  cpu time   66.6561: real time   66.8190
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   76.0509: real time   76.2365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4676804E-07  (-0.1463385E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759904
  -exchange      EXHF   =        88.47868841
  -V(xc)+E(xc)   XCENC  =       114.17905235
  PAW double counting   =      3713.58476630    -3723.09050525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881618
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time    8.3434: real time    8.3635
    SETDIJ:  cpu time    0.0923: real time    0.0926
    TRIAL :  cpu time   66.4583: real time   66.6722
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9618: real time    0.9641
    --------------------------------------------
      LOOP:  cpu time   75.8562: real time   76.0927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6349637E-07  (-0.1716689E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756508
  -exchange      EXHF   =        88.47868743
  -V(xc)+E(xc)   XCENC  =       114.17902519
  PAW double counting   =      3713.58470827    -3723.09044713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882202
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182456 eV

  energy without entropy =      -94.63182456  energy(sigma->0) =      -94.63182456
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time    8.1805: real time    8.3904
    SETDIJ:  cpu time    0.0744: real time    0.0746
    TRIAL :  cpu time   66.3594: real time   66.7184
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9653
    --------------------------------------------
      LOOP:  cpu time   75.5781: real time   76.1494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1045250E-06  (-0.1655495E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762092
  -exchange      EXHF   =        88.47868899
  -V(xc)+E(xc)   XCENC  =       114.17905346
  PAW double counting   =      3713.58480435    -3723.09054332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879600
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time    8.3410: real time    8.3612
    SETDIJ:  cpu time    0.0967: real time    0.0970
    TRIAL :  cpu time   66.5701: real time   66.7328
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9605: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   75.9690: real time   76.1545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3387595E-07  (-0.1754861E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759140
  -exchange      EXHF   =        88.47868823
  -V(xc)+E(xc)   XCENC  =       114.17904105
  PAW double counting   =      3713.58475372    -3723.09049265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881235
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time    8.3396: real time    8.3598
    SETDIJ:  cpu time    0.0924: real time    0.0927
    TRIAL :  cpu time   66.5761: real time   66.7821
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9618: real time    0.9642
    --------------------------------------------
      LOOP:  cpu time   75.9746: real time   76.2033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2865909E-07  (-0.1429362E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760465
  -exchange      EXHF   =        88.47868852
  -V(xc)+E(xc)   XCENC  =       114.17902518
  PAW double counting   =      3713.58477009    -3723.09050903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878356
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time    8.3246: real time    8.3522
    SETDIJ:  cpu time    0.1015: real time    0.1018
    TRIAL :  cpu time   66.3714: real time   66.8763
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9638
    --------------------------------------------
      LOOP:  cpu time   75.7599: real time   76.2950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6453865E-07  (-0.1499955E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764911
  -exchange      EXHF   =        88.47868991
  -V(xc)+E(xc)   XCENC  =       114.17907422
  PAW double counting   =      3713.58484369    -3723.09058280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878942
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182473 eV

  energy without entropy =      -94.63182473  energy(sigma->0) =      -94.63182473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time    8.3450: real time    8.3652
    SETDIJ:  cpu time    0.0885: real time    0.0887
    TRIAL :  cpu time   66.6272: real time   66.7898
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9652
    --------------------------------------------
      LOOP:  cpu time   76.0245: real time   76.2097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1257613E-06  (-0.1532266E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756304
  -exchange      EXHF   =        88.47868726
  -V(xc)+E(xc)   XCENC  =       114.17902462
  PAW double counting   =      3713.58471802    -3723.09045687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882336
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time    8.3417: real time    8.3619
    SETDIJ:  cpu time    0.0902: real time    0.0904
    TRIAL :  cpu time   66.6304: real time   66.8252
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9633: real time    0.9656
    --------------------------------------------
      LOOP:  cpu time   76.0261: real time   76.2437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954504E-07  (-0.1484150E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759393
  -exchange      EXHF   =        88.47868833
  -V(xc)+E(xc)   XCENC  =       114.17904396
  PAW double counting   =      3713.58475832    -3723.09049722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881285
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time    8.3333: real time    8.3610
    SETDIJ:  cpu time    0.1055: real time    0.1058
    TRIAL :  cpu time   66.5315: real time   66.9004
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9630: real time    0.9653
    --------------------------------------------
      LOOP:  cpu time   75.9341: real time   76.3333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1054832E-07  (-0.1503416E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760752
  -exchange      EXHF   =        88.47868861
  -V(xc)+E(xc)   XCENC  =       114.17904768
  PAW double counting   =      3713.58477301    -3723.09051200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880317
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time    8.3416: real time    8.3616
    SETDIJ:  cpu time    0.0981: real time    0.0983
    TRIAL :  cpu time   66.5637: real time   66.8728
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9644
    --------------------------------------------
      LOOP:  cpu time   75.9663: real time   76.2980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3447076E-07  (-0.1636159E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758412
  -exchange      EXHF   =        88.47868788
  -V(xc)+E(xc)   XCENC  =       114.17903516
  PAW double counting   =      3713.58474535    -3723.09048426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881338
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time    8.3396: real time    8.3597
    SETDIJ:  cpu time    0.0972: real time    0.0974
    TRIAL :  cpu time   66.6449: real time   66.8326
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9611: real time    0.9635
    --------------------------------------------
      LOOP:  cpu time   76.0432: real time   76.2536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6949176E-07  (-0.1400176E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761164
  -exchange      EXHF   =        88.47868881
  -V(xc)+E(xc)   XCENC  =       114.17905035
  PAW double counting   =      3713.58477746    -3723.09051645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880196
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time    8.3355: real time    8.3655
    SETDIJ:  cpu time    0.0876: real time    0.0878
    TRIAL :  cpu time   66.3508: real time   66.7186
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9611: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   75.7354: real time   76.1357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9682935E-08  (-0.1512927E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760140
  -exchange      EXHF   =        88.47868845
  -V(xc)+E(xc)   XCENC  =       114.17903322
  PAW double counting   =      3713.58476506    -3723.09050400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879476
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time    8.3351: real time    8.3641
    SETDIJ:  cpu time    0.0872: real time    0.0874
    TRIAL :  cpu time   66.4407: real time   66.7607
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9620: real time    0.9643
    --------------------------------------------
      LOOP:  cpu time   75.8261: real time   76.1777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2317893E-07  (-0.1425125E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761573
  -exchange      EXHF   =        88.47868888
  -V(xc)+E(xc)   XCENC  =       114.17904400
  PAW double counting   =      3713.58479524    -3723.09053419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879165
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time    8.3495: real time    8.3695
    SETDIJ:  cpu time    0.0898: real time    0.0900
    TRIAL :  cpu time   66.6643: real time   66.8408
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9619: real time    0.9642
    --------------------------------------------
      LOOP:  cpu time   76.0660: real time   76.2650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9025371E-08  (-0.1661800E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762080
  -exchange      EXHF   =        88.47868905
  -V(xc)+E(xc)   XCENC  =       114.17905608
  PAW double counting   =      3713.58479832    -3723.09053731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879878
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time    8.3343: real time    8.3653
    SETDIJ:  cpu time    0.0892: real time    0.0894
    TRIAL :  cpu time   66.5197: real time   66.8741
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9616: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   75.9059: real time   76.2938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7616245E-07  (-0.1171632E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757479
  -exchange      EXHF   =        88.47868768
  -V(xc)+E(xc)   XCENC  =       114.17902656
  PAW double counting   =      3713.58473478    -3723.09047363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881397
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time    8.3376: real time    8.3657
    SETDIJ:  cpu time    0.0862: real time    0.0864
    TRIAL :  cpu time   66.3949: real time   66.7336
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9635: real time    0.9658
    --------------------------------------------
      LOOP:  cpu time   75.7834: real time   76.1527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5567745E-07  (-0.1398719E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761028
  -exchange      EXHF   =        88.47868875
  -V(xc)+E(xc)   XCENC  =       114.17905510
  PAW double counting   =      3713.58478502    -3723.09052399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880803
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time    8.3484: real time    8.3685
    SETDIJ:  cpu time    0.0931: real time    0.0933
    TRIAL :  cpu time   66.7900: real time   67.0547
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9624: real time    0.9711
    --------------------------------------------
      LOOP:  cpu time   76.1943: real time   76.4880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1815624E-07  (-0.1502571E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758654
  -exchange      EXHF   =        88.47868797
  -V(xc)+E(xc)   XCENC  =       114.17903425
  PAW double counting   =      3713.58474588    -3723.09048478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881019
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time    8.3175: real time    8.3608
    SETDIJ:  cpu time    0.0883: real time    0.0886
    TRIAL :  cpu time   66.1609: real time   66.7743
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9614: real time    0.9637
    --------------------------------------------
      LOOP:  cpu time   75.5285: real time   76.1879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2137813E-07  (-0.1391239E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760923
  -exchange      EXHF   =        88.47868877
  -V(xc)+E(xc)   XCENC  =       114.17904792
  PAW double counting   =      3713.58478315    -3723.09052209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880196
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time    8.3326: real time    8.3608
    SETDIJ:  cpu time    0.0959: real time    0.0961
    TRIAL :  cpu time   66.4445: real time   66.7922
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9633
    --------------------------------------------
      LOOP:  cpu time   75.8359: real time   76.2143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2770366E-07  (-0.1643442E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759808
  -exchange      EXHF   =        88.47868830
  -V(xc)+E(xc)   XCENC  =       114.17905304
  PAW double counting   =      3713.58476683    -3723.09050574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881776
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 399)  ---------------------------------------


    POTLOK:  cpu time    8.3420: real time    8.3631
    SETDIJ:  cpu time    0.0945: real time    0.0947
    TRIAL :  cpu time   66.5650: real time   66.7268
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9633
    --------------------------------------------
      LOOP:  cpu time   75.9642: real time   76.1496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2064598E-07  (-0.1810938E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756307
  -exchange      EXHF   =        88.47868733
  -V(xc)+E(xc)   XCENC  =       114.17902547
  PAW double counting   =      3713.58470046    -3723.09043934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882424
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 400)  ---------------------------------------


    POTLOK:  cpu time    8.3392: real time    8.3599
    SETDIJ:  cpu time    0.0938: real time    0.0940
    TRIAL :  cpu time   66.4675: real time   66.8261
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9623: real time    0.9647
    --------------------------------------------
      LOOP:  cpu time   75.8647: real time   76.2466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4910635E-07  (-0.1764272E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761259
  -exchange      EXHF   =        88.47868879
  -V(xc)+E(xc)   XCENC  =       114.17905073
  PAW double counting   =      3713.58478083    -3723.09051979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880140
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 401)  ---------------------------------------


    POTLOK:  cpu time    8.3356: real time    8.3634
    SETDIJ:  cpu time    0.1036: real time    0.1038
    TRIAL :  cpu time   66.4277: real time   66.7826
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9624: real time    0.9648
    --------------------------------------------
      LOOP:  cpu time   75.8303: real time   76.2155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4959156E-07  (-0.1618455E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759165
  -exchange      EXHF   =        88.47868821
  -V(xc)+E(xc)   XCENC  =       114.17904831
  PAW double counting   =      3713.58474438    -3723.09048335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881928
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 402)  ---------------------------------------


    POTLOK:  cpu time    8.3413: real time    8.3622
    SETDIJ:  cpu time    0.0983: real time    0.0985
    TRIAL :  cpu time   66.5510: real time   66.7130
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9620: real time    0.9644
    --------------------------------------------
      LOOP:  cpu time   75.9532: real time   76.1386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017952E-07  (-0.1499218E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758733
  -exchange      EXHF   =        88.47868797
  -V(xc)+E(xc)   XCENC  =       114.17902645
  PAW double counting   =      3713.58473972    -3723.09047864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880156
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 403)  ---------------------------------------


    POTLOK:  cpu time    8.3437: real time    8.3642
    SETDIJ:  cpu time    0.0918: real time    0.0920
    TRIAL :  cpu time   66.7139: real time   66.9275
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9618: real time    0.9641
    --------------------------------------------
      LOOP:  cpu time   76.1125: real time   76.3491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3285004E-07  (-0.1432786E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761171
  -exchange      EXHF   =        88.47868886
  -V(xc)+E(xc)   XCENC  =       114.17906393
  PAW double counting   =      3713.58477923    -3723.09051821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881552
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 404)  ---------------------------------------


    POTLOK:  cpu time    8.2101: real time    8.3715
    SETDIJ:  cpu time    0.0869: real time    0.0871
    TRIAL :  cpu time   66.3859: real time   66.7464
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9633
    --------------------------------------------
      LOOP:  cpu time   75.6453: real time   76.1698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2890283E-07  (-0.1320490E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757562
  -exchange      EXHF   =        88.47868768
  -V(xc)+E(xc)   XCENC  =       114.17901029
  PAW double counting   =      3713.58472875    -3723.09046758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879692
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 405)  ---------------------------------------


    POTLOK:  cpu time    8.3401: real time    8.3606
    SETDIJ:  cpu time    0.0967: real time    0.0969
    TRIAL :  cpu time   66.7674: real time   66.9307
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9599: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   76.1653: real time   76.3521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1005255E-06  (-0.1518590E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61765531
  -exchange      EXHF   =        88.47869006
  -V(xc)+E(xc)   XCENC  =       114.17908870
  PAW double counting   =      3713.58484727    -3723.09058633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879789
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182472 eV

  energy without entropy =      -94.63182472  energy(sigma->0) =      -94.63182472
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 406)  ---------------------------------------


    POTLOK:  cpu time    8.3430: real time    8.3631
    SETDIJ:  cpu time    0.1036: real time    0.1038
    TRIAL :  cpu time   66.6875: real time   66.8926
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9636: real time    0.9660
    --------------------------------------------
      LOOP:  cpu time   76.1015: real time   76.3294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2285574E-06  (-0.1395654E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61753288
  -exchange      EXHF   =        88.47868638
  -V(xc)+E(xc)   XCENC  =       114.17899095
  PAW double counting   =      3713.58465600    -3723.09039477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881894
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182449 eV

  energy without entropy =      -94.63182449  energy(sigma->0) =      -94.63182449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 407)  ---------------------------------------


    POTLOK:  cpu time    8.3398: real time    8.3682
    SETDIJ:  cpu time    0.0926: real time    0.0928
    TRIAL :  cpu time   66.5524: real time   66.9144
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9294: real time    1.0858
    --------------------------------------------
      LOOP:  cpu time   75.9146: real time   76.4615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1654198E-06  (-0.1299670E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61765024
  -exchange      EXHF   =        88.47869000
  -V(xc)+E(xc)   XCENC  =       114.17907050
  PAW double counting   =      3713.58484430    -3723.09058337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878463
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 408)  ---------------------------------------


    POTLOK:  cpu time    8.3357: real time    8.3558
    SETDIJ:  cpu time    0.0211: real time    0.0212
    TRIAL :  cpu time   66.6758: real time   66.8388
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9618: real time    0.9641
    --------------------------------------------
      LOOP:  cpu time   75.9949: real time   76.1803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3619562E-07  (-0.1515498E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760488
  -exchange      EXHF   =        88.47868858
  -V(xc)+E(xc)   XCENC  =       114.17905576
  PAW double counting   =      3713.58476921    -3723.09050816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881391
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 409)  ---------------------------------------


    POTLOK:  cpu time    8.3416: real time    8.3616
    SETDIJ:  cpu time    0.1059: real time    0.1061
    TRIAL :  cpu time   66.6305: real time   66.8701
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9617: real time    0.9641
    --------------------------------------------
      LOOP:  cpu time   76.0410: real time   76.3034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5700713E-07  (-0.1452077E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61754826
  -exchange      EXHF   =        88.47868686
  -V(xc)+E(xc)   XCENC  =       114.17898695
  PAW double counting   =      3713.58468450    -3723.09042331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880008
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182456 eV

  energy without entropy =      -94.63182456  energy(sigma->0) =      -94.63182456
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 410)  ---------------------------------------


    POTLOK:  cpu time    8.3261: real time    8.3573
    SETDIJ:  cpu time    0.1052: real time    0.1055
    TRIAL :  cpu time   66.3139: real time   66.7203
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9640
    --------------------------------------------
      LOOP:  cpu time   75.7071: real time   76.1476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2071861E-06  (-0.1480866E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61769296
  -exchange      EXHF   =        88.47869129
  -V(xc)+E(xc)   XCENC  =       114.17911495
  PAW double counting   =      3713.58491367    -3723.09065285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878765
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182477 eV

  energy without entropy =      -94.63182477  energy(sigma->0) =      -94.63182477
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 411)  ---------------------------------------


    POTLOK:  cpu time    8.3307: real time    8.3606
    SETDIJ:  cpu time    0.0985: real time    0.0988
    TRIAL :  cpu time   66.5852: real time   66.9375
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9612: real time    0.9635
    --------------------------------------------
      LOOP:  cpu time   75.9772: real time   76.3620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2521379E-06  (-0.1289058E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61751875
  -exchange      EXHF   =        88.47868602
  -V(xc)+E(xc)   XCENC  =       114.17898206
  PAW double counting   =      3713.58464150    -3723.09038025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882387
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182452 eV

  energy without entropy =      -94.63182452  energy(sigma->0) =      -94.63182452
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 412)  ---------------------------------------


    POTLOK:  cpu time    8.3424: real time    8.3625
    SETDIJ:  cpu time    0.0921: real time    0.0923
    TRIAL :  cpu time   66.5971: real time   66.7855
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9622: real time    0.9646
    --------------------------------------------
      LOOP:  cpu time   75.9947: real time   76.2057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1660433E-06  (-0.1405311E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763721
  -exchange      EXHF   =        88.47868956
  -V(xc)+E(xc)   XCENC  =       114.17907276
  PAW double counting   =      3713.58482519    -3723.09056420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879956
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 413)  ---------------------------------------


    POTLOK:  cpu time    8.3421: real time    8.3622
    SETDIJ:  cpu time    0.1024: real time    0.1026
    TRIAL :  cpu time   66.7888: real time   67.0293
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9625: real time    0.9648
    --------------------------------------------
      LOOP:  cpu time   76.1961: real time   76.4594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7396193E-07  (-0.1469835E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758930
  -exchange      EXHF   =        88.47868809
  -V(xc)+E(xc)   XCENC  =       114.17903259
  PAW double counting   =      3713.58475051    -3723.09048940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880587
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 414)  ---------------------------------------


    POTLOK:  cpu time    8.3371: real time    8.3573
    SETDIJ:  cpu time    0.1118: real time    0.1120
    TRIAL :  cpu time   66.7077: real time   66.9212
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9605: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   76.1174: real time   76.3537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3045125E-07  (-0.1312031E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760549
  -exchange      EXHF   =        88.47868861
  -V(xc)+E(xc)   XCENC  =       114.17904742
  PAW double counting   =      3713.58477984    -3723.09051881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880492
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 415)  ---------------------------------------


    POTLOK:  cpu time    8.2046: real time    8.3664
    SETDIJ:  cpu time    0.1074: real time    0.1077
    TRIAL :  cpu time   66.5202: real time   66.8805
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9634: real time    0.9658
    --------------------------------------------
      LOOP:  cpu time   75.7969: real time   76.3215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1946864E-07  (-0.1300112E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757912
  -exchange      EXHF   =        88.47868780
  -V(xc)+E(xc)   XCENC  =       114.17902387
  PAW double counting   =      3713.58473357    -3723.09047246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880703
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 416)  ---------------------------------------


    POTLOK:  cpu time    8.3424: real time    8.3625
    SETDIJ:  cpu time    0.0892: real time    0.0894
    TRIAL :  cpu time   66.7064: real time   66.8700
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9633
    --------------------------------------------
      LOOP:  cpu time   76.0999: real time   76.2862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9786118E-07  (-0.1487466E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764392
  -exchange      EXHF   =        88.47868979
  -V(xc)+E(xc)   XCENC  =       114.17908317
  PAW double counting   =      3713.58483564    -3723.09057467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880347
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182470 eV

  energy without entropy =      -94.63182470  energy(sigma->0) =      -94.63182470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 417)  ---------------------------------------


    POTLOK:  cpu time    8.3431: real time    8.3633
    SETDIJ:  cpu time    0.0990: real time    0.0992
    TRIAL :  cpu time   66.4675: real time   66.6721
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9600: real time    0.9623
    --------------------------------------------
      LOOP:  cpu time   75.8707: real time   76.0981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1414678E-06  (-0.1414645E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61754486
  -exchange      EXHF   =        88.47868678
  -V(xc)+E(xc)   XCENC  =       114.17901598
  PAW double counting   =      3713.58467986    -3723.09041868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883240
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 418)  ---------------------------------------


    POTLOK:  cpu time    8.3343: real time    8.3640
    SETDIJ:  cpu time    0.0909: real time    0.0912
    TRIAL :  cpu time   66.3487: real time   66.7015
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   75.7377: real time   76.1227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6894334E-07  (-0.1086636E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758467
  -exchange      EXHF   =        88.47868795
  -V(xc)+E(xc)   XCENC  =       114.17903200
  PAW double counting   =      3713.58473887    -3723.09047778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880977
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 419)  ---------------------------------------


    POTLOK:  cpu time    8.2672: real time    8.4447
    SETDIJ:  cpu time    0.0523: real time    0.0525
    TRIAL :  cpu time   66.6676: real time   66.8319
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9620: real time    0.9643
    --------------------------------------------
      LOOP:  cpu time   75.9500: real time   76.2943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7004974E-07  (-0.1250062E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762691
  -exchange      EXHF   =        88.47868927
  -V(xc)+E(xc)   XCENC  =       114.17907443
  PAW double counting   =      3713.58480885    -3723.09054790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881120
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182469 eV

  energy without entropy =      -94.63182469  energy(sigma->0) =      -94.63182469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 420)  ---------------------------------------


    POTLOK:  cpu time    8.3347: real time    8.3549
    SETDIJ:  cpu time    0.1023: real time    0.1025
    TRIAL :  cpu time   66.5633: real time   66.7631
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9630: real time    0.9653
    --------------------------------------------
      LOOP:  cpu time   75.9643: real time   76.1868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1394587E-06  (-0.1267379E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756031
  -exchange      EXHF   =        88.47868723
  -V(xc)+E(xc)   XCENC  =       114.17899545
  PAW double counting   =      3713.58470319    -3723.09044202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879687
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 421)  ---------------------------------------


    POTLOK:  cpu time    8.3418: real time    8.3635
    SETDIJ:  cpu time    0.1209: real time    0.1211
    TRIAL :  cpu time   66.5229: real time   66.8976
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.9516: real time   76.3505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1684180E-06  (-0.1207911E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61766377
  -exchange      EXHF   =        88.47869039
  -V(xc)+E(xc)   XCENC  =       114.17909521
  PAW double counting   =      3713.58486103    -3723.09060017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879618
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182472 eV

  energy without entropy =      -94.63182472  energy(sigma->0) =      -94.63182472
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 422)  ---------------------------------------


    POTLOK:  cpu time    8.3431: real time    8.3705
    SETDIJ:  cpu time    0.1957: real time    0.1962
    TRIAL :  cpu time   66.7181: real time   67.0286
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9604: real time    0.9627
    --------------------------------------------
      LOOP:  cpu time   76.2177: real time   76.5584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1823437E-06  (-0.1120221E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61754306
  -exchange      EXHF   =        88.47868662
  -V(xc)+E(xc)   XCENC  =       114.17899480
  PAW double counting   =      3713.58468056    -3723.09041934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881290
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182454 eV

  energy without entropy =      -94.63182454  energy(sigma->0) =      -94.63182454
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 423)  ---------------------------------------


    POTLOK:  cpu time    8.3380: real time    8.3583
    SETDIJ:  cpu time    0.1084: real time    0.1087
    TRIAL :  cpu time   66.7157: real time   66.8927
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.1170: real time   76.3286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1458675E-06  (-0.1208561E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763900
  -exchange      EXHF   =        88.47868963
  -V(xc)+E(xc)   XCENC  =       114.17907024
  PAW double counting   =      3713.58482733    -3723.09056636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879530
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182469 eV

  energy without entropy =      -94.63182469  energy(sigma->0) =      -94.63182469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 424)  ---------------------------------------


    POTLOK:  cpu time    8.3348: real time    8.3549
    SETDIJ:  cpu time    0.0941: real time    0.0943
    TRIAL :  cpu time   66.6499: real time   67.0191
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9616: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   76.0408: real time   76.4326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5394531E-07  (-0.1432972E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759016
  -exchange      EXHF   =        88.47868817
  -V(xc)+E(xc)   XCENC  =       114.17903912
  PAW double counting   =      3713.58474597    -3723.09048494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881156
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 425)  ---------------------------------------


    POTLOK:  cpu time    8.3311: real time    8.3586
    SETDIJ:  cpu time    0.1033: real time    0.1035
    TRIAL :  cpu time   66.5021: real time   66.8251
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9620: real time    0.9645
    --------------------------------------------
      LOOP:  cpu time   75.8990: real time   76.2521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5275524E-08  (-0.1294744E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758525
  -exchange      EXHF   =        88.47868797
  -V(xc)+E(xc)   XCENC  =       114.17903476
  PAW double counting   =      3713.58474395    -3723.09048283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881201
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 426)  ---------------------------------------


    POTLOK:  cpu time    8.4070: real time    8.4272
    SETDIJ:  cpu time    0.0253: real time    0.0253
    TRIAL :  cpu time   66.5971: real time   66.7643
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9632
    --------------------------------------------
      LOOP:  cpu time   75.9925: real time   76.1824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3714922E-07  (-0.1327030E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760914
  -exchange      EXHF   =        88.47868865
  -V(xc)+E(xc)   XCENC  =       114.17905383
  PAW double counting   =      3713.58477987    -3723.09051882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880783
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 427)  ---------------------------------------


    POTLOK:  cpu time    8.3251: real time    8.3554
    SETDIJ:  cpu time    0.0998: real time    0.1001
    TRIAL :  cpu time   66.5361: real time   66.9071
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9605: real time    0.9629
    --------------------------------------------
      LOOP:  cpu time   75.9221: real time   76.3260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4130970E-07  (-0.1384628E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758169
  -exchange      EXHF   =        88.47868793
  -V(xc)+E(xc)   XCENC  =       114.17902863
  PAW double counting   =      3713.58473282    -3723.09047171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880938
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 428)  ---------------------------------------


    POTLOK:  cpu time    8.3327: real time    8.3603
    SETDIJ:  cpu time    0.0956: real time    0.0958
    TRIAL :  cpu time   66.5982: real time   66.9393
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   75.9889: real time   76.3602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3232390E-07  (-0.1164770E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761704
  -exchange      EXHF   =        88.47868900
  -V(xc)+E(xc)   XCENC  =       114.17905414
  PAW double counting   =      3713.58479109    -3723.09053009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880053
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 429)  ---------------------------------------


    POTLOK:  cpu time    8.3284: real time    8.3484
    SETDIJ:  cpu time    0.1096: real time    0.1099
    TRIAL :  cpu time   66.6312: real time   66.8363
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9596: real time    0.9619
    --------------------------------------------
      LOOP:  cpu time   76.0293: real time   76.2570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5081347E-08  (-0.1083803E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760304
  -exchange      EXHF   =        88.47868850
  -V(xc)+E(xc)   XCENC  =       114.17904372
  PAW double counting   =      3713.58477035    -3723.09050929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880368
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 430)  ---------------------------------------


    POTLOK:  cpu time    8.3339: real time    8.3577
    SETDIJ:  cpu time    0.1468: real time    0.1472
    TRIAL :  cpu time   66.3547: real time   66.7249
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9606: real time    0.9629
    --------------------------------------------
      LOOP:  cpu time   75.7979: real time   76.1946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4934736E-07  (-0.1308144E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758801
  -exchange      EXHF   =        88.47868801
  -V(xc)+E(xc)   XCENC  =       114.17904923
  PAW double counting   =      3713.58474363    -3723.09048256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882369
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 431)  ---------------------------------------


    POTLOK:  cpu time    8.3284: real time    8.3565
    SETDIJ:  cpu time    0.0989: real time    0.0991
    TRIAL :  cpu time   66.5683: real time   66.9027
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9613: real time    0.9637
    --------------------------------------------
      LOOP:  cpu time   75.9574: real time   76.3225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4228923E-07  (-0.1363583E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756231
  -exchange      EXHF   =        88.47868731
  -V(xc)+E(xc)   XCENC  =       114.17903579
  PAW double counting   =      3713.58470363    -3723.09044248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39883528
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182457 eV

  energy without entropy =      -94.63182457  energy(sigma->0) =      -94.63182457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 432)  ---------------------------------------


    POTLOK:  cpu time    8.3438: real time    8.3639
    SETDIJ:  cpu time    0.0898: real time    0.0901
    TRIAL :  cpu time   66.6803: real time   66.8438
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9619: real time    0.9643
    --------------------------------------------
      LOOP:  cpu time   76.0770: real time   76.2632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7407925E-07  (-0.1306459E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758925
  -exchange      EXHF   =        88.47868804
  -V(xc)+E(xc)   XCENC  =       114.17904013
  PAW double counting   =      3713.58474217    -3723.09048110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881341
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 433)  ---------------------------------------


    POTLOK:  cpu time    8.3391: real time    8.3592
    SETDIJ:  cpu time    0.1039: real time    0.1042
    TRIAL :  cpu time   66.4075: real time   66.7639
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9607: real time    0.9630
    --------------------------------------------
      LOOP:  cpu time   75.8122: real time   76.1911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7061772E-08  (-0.1339508E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759096
  -exchange      EXHF   =        88.47868817
  -V(xc)+E(xc)   XCENC  =       114.17905805
  PAW double counting   =      3713.58474793    -3723.09048685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882975
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 434)  ---------------------------------------


    POTLOK:  cpu time    8.3387: real time    8.3676
    SETDIJ:  cpu time    0.1211: real time    0.1214
    TRIAL :  cpu time   66.5721: real time   66.9273
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9628: real time    0.9652
    --------------------------------------------
      LOOP:  cpu time   75.9953: real time   76.3820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5351194E-07  (-0.1284963E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756719
  -exchange      EXHF   =        88.47868733
  -V(xc)+E(xc)   XCENC  =       114.17901608
  PAW double counting   =      3713.58470332    -3723.09044216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881074
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 435)  ---------------------------------------


    POTLOK:  cpu time    8.3391: real time    8.3594
    SETDIJ:  cpu time    0.0892: real time    0.0894
    TRIAL :  cpu time   66.5644: real time   66.7278
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9644
    --------------------------------------------
      LOOP:  cpu time   75.9559: real time   76.1422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7524613E-07  (-0.1236288E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762301
  -exchange      EXHF   =        88.47868916
  -V(xc)+E(xc)   XCENC  =       114.17905287
  PAW double counting   =      3713.58478940    -3723.09052841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879343
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 436)  ---------------------------------------


    POTLOK:  cpu time    8.3383: real time    8.3585
    SETDIJ:  cpu time    0.0967: real time    0.0969
    TRIAL :  cpu time   66.6998: real time   66.9142
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9644
    --------------------------------------------
      LOOP:  cpu time   76.0976: real time   76.3347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1613671E-07  (-0.1417582E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761765
  -exchange      EXHF   =        88.47868902
  -V(xc)+E(xc)   XCENC  =       114.17906935
  PAW double counting   =      3713.58478001    -3723.09051903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881512
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 437)  ---------------------------------------


    POTLOK:  cpu time    8.2902: real time    8.4600
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.6246: real time   66.9819
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9638
    --------------------------------------------
      LOOP:  cpu time   75.8797: real time   76.4092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1163980E-06  (-0.1378123E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61753751
  -exchange      EXHF   =        88.47868646
  -V(xc)+E(xc)   XCENC  =       114.17898925
  PAW double counting   =      3713.58466584    -3723.09040462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881272
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182452 eV

  energy without entropy =      -94.63182452  energy(sigma->0) =      -94.63182452
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 438)  ---------------------------------------


    POTLOK:  cpu time    8.3449: real time    8.3651
    SETDIJ:  cpu time    0.0922: real time    0.0925
    TRIAL :  cpu time   66.5121: real time   66.6753
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9611: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   75.9110: real time   76.0969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2185106E-06  (-0.1236519E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61766557
  -exchange      EXHF   =        88.47869045
  -V(xc)+E(xc)   XCENC  =       114.17909819
  PAW double counting   =      3713.58485871    -3723.09059784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879746
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182474 eV

  energy without entropy =      -94.63182474  energy(sigma->0) =      -94.63182474
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 439)  ---------------------------------------


    POTLOK:  cpu time    8.3341: real time    8.3544
    SETDIJ:  cpu time    0.1044: real time    0.1046
    TRIAL :  cpu time   66.5709: real time   66.7768
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9616: real time    0.9641
    --------------------------------------------
      LOOP:  cpu time   75.9715: real time   76.2003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2088923E-06  (-0.1276698E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61754432
  -exchange      EXHF   =        88.47868676
  -V(xc)+E(xc)   XCENC  =       114.17899026
  PAW double counting   =      3713.58467821    -3723.09041703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880719
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182453 eV

  energy without entropy =      -94.63182453  energy(sigma->0) =      -94.63182453
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 440)  ---------------------------------------


    POTLOK:  cpu time    8.3382: real time    8.3582
    SETDIJ:  cpu time    0.0992: real time    0.0994
    TRIAL :  cpu time   66.4180: real time   66.7848
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9604: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   75.8166: real time   76.2060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1539456E-06  (-0.1236902E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764473
  -exchange      EXHF   =        88.47868981
  -V(xc)+E(xc)   XCENC  =       114.17908066
  PAW double counting   =      3713.58482926    -3723.09056834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880013
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182469 eV

  energy without entropy =      -94.63182469  energy(sigma->0) =      -94.63182469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 441)  ---------------------------------------


    POTLOK:  cpu time    8.2095: real time    8.3720
    SETDIJ:  cpu time    0.0837: real time    0.0839
    TRIAL :  cpu time   66.6963: real time   66.8599
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9619: real time    0.9642
    --------------------------------------------
      LOOP:  cpu time   75.9522: real time   76.2808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9983160E-07  (-0.1039263E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758131
  -exchange      EXHF   =        88.47868785
  -V(xc)+E(xc)   XCENC  =       114.17901672
  PAW double counting   =      3713.58473266    -3723.09047160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879769
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 442)  ---------------------------------------


    POTLOK:  cpu time    8.3408: real time    8.3610
    SETDIJ:  cpu time    0.0813: real time    0.0815
    TRIAL :  cpu time   66.6325: real time   66.8191
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9633
    --------------------------------------------
      LOOP:  cpu time   76.0162: real time   76.2255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6591517E-07  (-0.1304371E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762094
  -exchange      EXHF   =        88.47868903
  -V(xc)+E(xc)   XCENC  =       114.17906358
  PAW double counting   =      3713.58479536    -3723.09053435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880611
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 443)  ---------------------------------------


    POTLOK:  cpu time    8.3259: real time    8.3562
    SETDIJ:  cpu time    0.1034: real time    0.1037
    TRIAL :  cpu time   66.3892: real time   66.7525
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9620: real time    0.9643
    --------------------------------------------
      LOOP:  cpu time   75.7809: real time   76.1771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4273988E-07  (-0.1590599E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757305
  -exchange      EXHF   =        88.47868763
  -V(xc)+E(xc)   XCENC  =       114.17903303
  PAW double counting   =      3713.58472595    -3723.09046481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882213
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 444)  ---------------------------------------


    POTLOK:  cpu time    8.3309: real time    8.3585
    SETDIJ:  cpu time    0.0932: real time    0.0934
    TRIAL :  cpu time   66.6721: real time   66.9887
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   76.0589: real time   76.4056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2971183E-07  (-0.1254059E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759346
  -exchange      EXHF   =        88.47868821
  -V(xc)+E(xc)   XCENC  =       114.17904246
  PAW double counting   =      3713.58475409    -3723.09049304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881168
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 445)  ---------------------------------------


    POTLOK:  cpu time    8.3404: real time    8.3609
    SETDIJ:  cpu time    0.1094: real time    0.1096
    TRIAL :  cpu time   66.7410: real time   66.9192
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9623: real time    0.9647
    --------------------------------------------
      LOOP:  cpu time   76.1536: real time   76.3548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6503342E-08  (-0.1081223E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759843
  -exchange      EXHF   =        88.47868837
  -V(xc)+E(xc)   XCENC  =       114.17903317
  PAW double counting   =      3713.58476403    -3723.09050297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879759
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 446)  ---------------------------------------


    POTLOK:  cpu time    8.3322: real time    8.3609
    SETDIJ:  cpu time    0.0927: real time    0.0930
    TRIAL :  cpu time   66.3847: real time   66.7526
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9606: real time    0.9629
    --------------------------------------------
      LOOP:  cpu time   75.7707: real time   76.1698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2376737E-07  (-0.1264800E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761852
  -exchange      EXHF   =        88.47868897
  -V(xc)+E(xc)   XCENC  =       114.17906208
  PAW double counting   =      3713.58479329    -3723.09053228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880692
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 447)  ---------------------------------------


    POTLOK:  cpu time    8.3305: real time    8.3580
    SETDIJ:  cpu time    0.0990: real time    0.0992
    TRIAL :  cpu time   66.4802: real time   66.7979
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9604: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   75.8710: real time   76.2186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1210810E-07  (-0.1336706E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759303
  -exchange      EXHF   =        88.47868819
  -V(xc)+E(xc)   XCENC  =       114.17902820
  PAW double counting   =      3713.58474637    -3723.09048529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879785
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 448)  ---------------------------------------


    POTLOK:  cpu time    8.3348: real time    8.3549
    SETDIJ:  cpu time    0.1050: real time    0.1052
    TRIAL :  cpu time   66.9019: real time   67.0703
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9632
    --------------------------------------------
      LOOP:  cpu time   76.3047: real time   76.4957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5152515E-07  (-0.1229226E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759383
  -exchange      EXHF   =        88.47868827
  -V(xc)+E(xc)   XCENC  =       114.17905499
  PAW double counting   =      3713.58475442    -3723.09049334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882388
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 449)  ---------------------------------------


    POTLOK:  cpu time    8.3319: real time    8.3597
    SETDIJ:  cpu time    0.0892: real time    0.0894
    TRIAL :  cpu time   66.5477: real time   66.9100
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9603: real time    0.9626
    --------------------------------------------
      LOOP:  cpu time   75.9296: real time   76.3221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3176001E-07  (-0.1109142E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756819
  -exchange      EXHF   =        88.47868752
  -V(xc)+E(xc)   XCENC  =       114.17902563
  PAW double counting   =      3713.58471845    -3723.09045731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881943
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 450)  ---------------------------------------


    POTLOK:  cpu time    8.3305: real time    8.3599
    SETDIJ:  cpu time    0.0964: real time    0.0966
    TRIAL :  cpu time   66.4732: real time   66.8007
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9611: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   75.8621: real time   76.2216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1327699E-06  (-0.1087087E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762329
  -exchange      EXHF   =        88.47868913
  -V(xc)+E(xc)   XCENC  =       114.17905690
  PAW double counting   =      3713.58479796    -3723.09053695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879721
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182469 eV

  energy without entropy =      -94.63182469  energy(sigma->0) =      -94.63182469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 451)  ---------------------------------------


    POTLOK:  cpu time    8.3423: real time    8.3624
    SETDIJ:  cpu time    0.0878: real time    0.0880
    TRIAL :  cpu time   66.8029: real time   66.9762
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9632
    --------------------------------------------
      LOOP:  cpu time   76.1964: real time   76.3924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4168896E-07  (-0.1293851E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759448
  -exchange      EXHF   =        88.47868822
  -V(xc)+E(xc)   XCENC  =       114.17904058
  PAW double counting   =      3713.58475327    -3723.09049220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880880
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182464 eV

  energy without entropy =      -94.63182464  energy(sigma->0) =      -94.63182464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 452)  ---------------------------------------


    POTLOK:  cpu time    8.3484: real time    8.3720
    SETDIJ:  cpu time    0.0843: real time    0.0845
    TRIAL :  cpu time   66.4817: real time   66.8455
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9605: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   75.8759: real time   76.2658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4525782E-07  (-0.1131063E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757288
  -exchange      EXHF   =        88.47868765
  -V(xc)+E(xc)   XCENC  =       114.17903513
  PAW double counting   =      3713.58471693    -3723.09045581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882440
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 453)  ---------------------------------------


    POTLOK:  cpu time    8.3351: real time    8.3646
    SETDIJ:  cpu time    0.0905: real time    0.0907
    TRIAL :  cpu time   66.5228: real time   66.8634
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   75.9104: real time   76.2830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5336642E-07  (-0.1207344E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761439
  -exchange      EXHF   =        88.47868881
  -V(xc)+E(xc)   XCENC  =       114.17904910
  PAW double counting   =      3713.58478251    -3723.09052148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879797
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 454)  ---------------------------------------


    POTLOK:  cpu time    8.3429: real time    8.3633
    SETDIJ:  cpu time    0.0824: real time    0.0826
    TRIAL :  cpu time   66.5147: real time   66.6782
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9606: real time    0.9630
    --------------------------------------------
      LOOP:  cpu time   75.9019: real time   76.0883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3679497E-07  (-0.1137788E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759449
  -exchange      EXHF   =        88.47868828
  -V(xc)+E(xc)   XCENC  =       114.17903657
  PAW double counting   =      3713.58475221    -3723.09049113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880483
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 455)  ---------------------------------------


    POTLOK:  cpu time    8.3343: real time    8.3545
    SETDIJ:  cpu time    0.0957: real time    0.0959
    TRIAL :  cpu time   66.6587: real time   67.0277
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9626: real time    0.9649
    --------------------------------------------
      LOOP:  cpu time   76.0522: real time   76.4440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5673883E-08  (-0.1078787E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760646
  -exchange      EXHF   =        88.47868863
  -V(xc)+E(xc)   XCENC  =       114.17905444
  PAW double counting   =      3713.58477111    -3723.09051009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881101
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 456)  ---------------------------------------


    POTLOK:  cpu time    8.3397: real time    8.3598
    SETDIJ:  cpu time    0.0920: real time    0.0922
    TRIAL :  cpu time   66.6713: real time   66.8498
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9612: real time    0.9636
    --------------------------------------------
      LOOP:  cpu time   76.0646: real time   76.2658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1182616E-07  (-0.1151111E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758111
  -exchange      EXHF   =        88.47868783
  -V(xc)+E(xc)   XCENC  =       114.17902073
  PAW double counting   =      3713.58473195    -3723.09047079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880200
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 457)  ---------------------------------------


    POTLOK:  cpu time    8.3353: real time    8.3632
    SETDIJ:  cpu time    0.0945: real time    0.0947
    TRIAL :  cpu time   66.5751: real time   66.9357
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9600: real time    0.9624
    --------------------------------------------
      LOOP:  cpu time   75.9657: real time   76.3567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8449524E-07  (-0.1112601E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763747
  -exchange      EXHF   =        88.47868958
  -V(xc)+E(xc)   XCENC  =       114.17906212
  PAW double counting   =      3713.58481937    -3723.09055836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878868
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 458)  ---------------------------------------


    POTLOK:  cpu time    8.3298: real time    8.3578
    SETDIJ:  cpu time    0.0946: real time    0.0948
    TRIAL :  cpu time   66.4634: real time   66.7897
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   75.8530: real time   76.2100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5434640E-07  (-0.1054939E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759908
  -exchange      EXHF   =        88.47868838
  -V(xc)+E(xc)   XCENC  =       114.17903823
  PAW double counting   =      3713.58475999    -3723.09049892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880200
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 459)  ---------------------------------------


    POTLOK:  cpu time    8.3394: real time    8.3601
    SETDIJ:  cpu time    0.0881: real time    0.0883
    TRIAL :  cpu time   66.7222: real time   66.8925
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   76.1120: real time   76.3056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4495405E-07  (-0.1092455E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758888
  -exchange      EXHF   =        88.47868814
  -V(xc)+E(xc)   XCENC  =       114.17905172
  PAW double counting   =      3713.58474816    -3723.09048705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882544
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 460)  ---------------------------------------


    POTLOK:  cpu time    8.3341: real time    8.3619
    SETDIJ:  cpu time    0.1208: real time    0.1211
    TRIAL :  cpu time   66.3918: real time   66.7626
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9606: real time    0.9629
    --------------------------------------------
      LOOP:  cpu time   75.8083: real time   76.2094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1366243E-07  (-0.1344405E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757346
  -exchange      EXHF   =        88.47868759
  -V(xc)+E(xc)   XCENC  =       114.17902269
  PAW double counting   =      3713.58472890    -3723.09046776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881130
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182457 eV

  energy without entropy =      -94.63182457  energy(sigma->0) =      -94.63182457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 461)  ---------------------------------------


    POTLOK:  cpu time    8.3347: real time    8.3648
    SETDIJ:  cpu time    0.0853: real time    0.0855
    TRIAL :  cpu time   66.4867: real time   66.8299
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9644
    --------------------------------------------
      LOOP:  cpu time   75.8692: real time   76.2450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5934771E-07  (-0.1265850E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61762399
  -exchange      EXHF   =        88.47868918
  -V(xc)+E(xc)   XCENC  =       114.17906329
  PAW double counting   =      3713.58479352    -3723.09053252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880289
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 462)  ---------------------------------------


    POTLOK:  cpu time    8.3369: real time    8.3575
    SETDIJ:  cpu time    0.0916: real time    0.0918
    TRIAL :  cpu time   66.5645: real time   66.7270
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9633
    --------------------------------------------
      LOOP:  cpu time   75.9551: real time   76.1407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5320544E-07  (-0.1131664E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758475
  -exchange      EXHF   =        88.47868799
  -V(xc)+E(xc)   XCENC  =       114.17903500
  PAW double counting   =      3713.58473634    -3723.09047524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881270
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 463)  ---------------------------------------


    POTLOK:  cpu time    8.3412: real time    8.3652
    SETDIJ:  cpu time    0.0851: real time    0.0853
    TRIAL :  cpu time   66.5172: real time   66.8791
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9623: real time    0.9646
    --------------------------------------------
      LOOP:  cpu time   75.9064: real time   76.2947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2736897E-07  (-0.1004312E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61758794
  -exchange      EXHF   =        88.47868810
  -V(xc)+E(xc)   XCENC  =       114.17902339
  PAW double counting   =      3713.58474042    -3723.09047931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879805
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 464)  ---------------------------------------


    POTLOK:  cpu time    8.3375: real time    8.3678
    SETDIJ:  cpu time    0.0834: real time    0.0836
    TRIAL :  cpu time   66.3756: real time   66.7115
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9597: real time    0.9626
    --------------------------------------------
      LOOP:  cpu time   75.7572: real time   76.1265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9188625E-07  (-0.1196223E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033506 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61764291
  -exchange      EXHF   =        88.47868971
  -V(xc)+E(xc)   XCENC  =       114.17909550
  PAW double counting   =      3713.58482887    -3723.09056791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881673
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182469 eV

  energy without entropy =      -94.63182469  energy(sigma->0) =      -94.63182469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 465)  ---------------------------------------


    POTLOK:  cpu time    8.3392: real time    8.3594
    SETDIJ:  cpu time    0.1023: real time    0.1025
    TRIAL :  cpu time   66.7392: real time   66.9041
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9605: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   76.1417: real time   76.3295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1914655E-06  (-0.1197646E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61752128
  -exchange      EXHF   =        88.47868599
  -V(xc)+E(xc)   XCENC  =       114.17897420
  PAW double counting   =      3713.58463790    -3723.09037662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881347
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182450 eV

  energy without entropy =      -94.63182450  energy(sigma->0) =      -94.63182450
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 466)  ---------------------------------------


    POTLOK:  cpu time    8.3373: real time    8.3574
    SETDIJ:  cpu time    0.0887: real time    0.0889
    TRIAL :  cpu time   66.6592: real time   66.8725
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9451: real time    1.1086
    --------------------------------------------
      LOOP:  cpu time   76.0318: real time   76.4289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1798894E-06  (-0.1176145E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61765619
  -exchange      EXHF   =        88.47869018
  -V(xc)+E(xc)   XCENC  =       114.17908107
  PAW double counting   =      3713.58485150    -3723.09059063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39878938
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182468 eV

  energy without entropy =      -94.63182468  energy(sigma->0) =      -94.63182468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 467)  ---------------------------------------


    POTLOK:  cpu time    8.3586: real time    8.3788
    SETDIJ:  cpu time    0.1853: real time    0.1857
    TRIAL :  cpu time   66.4185: real time   66.7750
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9616: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   75.9246: real time   76.3041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6854816E-07  (-0.1102536E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759940
  -exchange      EXHF   =        88.47868845
  -V(xc)+E(xc)   XCENC  =       114.17903628
  PAW double counting   =      3713.58475909    -3723.09049806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879975
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 468)  ---------------------------------------


    POTLOK:  cpu time    8.3418: real time    8.3620
    SETDIJ:  cpu time    0.0821: real time    0.0823
    TRIAL :  cpu time   66.6604: real time   66.8268
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9605: real time    0.9629
    --------------------------------------------
      LOOP:  cpu time   76.0461: real time   76.2351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5968104E-08  (-0.1047027E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759589
  -exchange      EXHF   =        88.47868823
  -V(xc)+E(xc)   XCENC  =       114.17903716
  PAW double counting   =      3713.58475744    -3723.09049636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880398
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 469)  ---------------------------------------


    POTLOK:  cpu time    8.3570: real time    8.3773
    SETDIJ:  cpu time    0.2046: real time    0.2051
    TRIAL :  cpu time   66.5886: real time   66.7940
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9611: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   76.1124: real time   76.3410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1457374E-07  (-0.9410693E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760812
  -exchange      EXHF   =        88.47868870
  -V(xc)+E(xc)   XCENC  =       114.17904689
  PAW double counting   =      3713.58477769    -3723.09051666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880190
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182463 eV

  energy without entropy =      -94.63182463  energy(sigma->0) =      -94.63182463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 470)  ---------------------------------------


    POTLOK:  cpu time    8.3497: real time    8.3782
    SETDIJ:  cpu time    0.1969: real time    0.1974
    TRIAL :  cpu time   66.3674: real time   66.8808
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   75.8770: real time   76.4218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2734851E-07  (-0.1103615E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760422
  -exchange      EXHF   =        88.47868858
  -V(xc)+E(xc)   XCENC  =       114.17905427
  PAW double counting   =      3713.58477145    -3723.09051042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881310
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182466 eV

  energy without entropy =      -94.63182466  energy(sigma->0) =      -94.63182466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 471)  ---------------------------------------


    POTLOK:  cpu time    8.3456: real time    8.3657
    SETDIJ:  cpu time    0.1057: real time    0.1059
    TRIAL :  cpu time   66.5670: real time   66.7302
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9614: real time    0.9637
    --------------------------------------------
      LOOP:  cpu time   75.9800: real time   76.1660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6377286E-07  (-0.1063743E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756736
  -exchange      EXHF   =        88.47868740
  -V(xc)+E(xc)   XCENC  =       114.17901404
  PAW double counting   =      3713.58471469    -3723.09045356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880858
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 472)  ---------------------------------------


    POTLOK:  cpu time    8.3382: real time    8.3585
    SETDIJ:  cpu time    0.0859: real time    0.0861
    TRIAL :  cpu time   66.6643: real time   66.8587
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9611: real time    0.9635
    --------------------------------------------
      LOOP:  cpu time   76.0501: real time   76.2673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5132006E-07  (-0.1081063E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763471
  -exchange      EXHF   =        88.47868952
  -V(xc)+E(xc)   XCENC  =       114.17906289
  PAW double counting   =      3713.58481822    -3723.09055728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879205
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 473)  ---------------------------------------


    POTLOK:  cpu time    8.3326: real time    8.3602
    SETDIJ:  cpu time    0.1262: real time    0.1265
    TRIAL :  cpu time   66.3659: real time   66.7409
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9623: real time    0.9646
    --------------------------------------------
      LOOP:  cpu time   75.7875: real time   76.1927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3766945E-07  (-0.1274012E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760356
  -exchange      EXHF   =        88.47868854
  -V(xc)+E(xc)   XCENC  =       114.17905055
  PAW double counting   =      3713.58476848    -3723.09050744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880996
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182461 eV

  energy without entropy =      -94.63182461  energy(sigma->0) =      -94.63182461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 474)  ---------------------------------------


    POTLOK:  cpu time    8.2110: real time    8.3721
    SETDIJ:  cpu time    0.0929: real time    0.0931
    TRIAL :  cpu time   66.8051: real time   68.2281
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9613: real time    0.9637
    --------------------------------------------
      LOOP:  cpu time   76.0709: real time   77.6577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6551318E-07  (-0.1134453E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756422
  -exchange      EXHF   =        88.47868734
  -V(xc)+E(xc)   XCENC  =       114.17901545
  PAW double counting   =      3713.58471203    -3723.09045086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881306
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182455 eV

  energy without entropy =      -94.63182455  energy(sigma->0) =      -94.63182455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 475)  ---------------------------------------


    POTLOK:  cpu time    8.3410: real time    8.3612
    SETDIJ:  cpu time    0.1095: real time    0.1098
    TRIAL :  cpu time   66.5994: real time   66.7897
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9584: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   76.0090: real time   76.2225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279132E-06  (-0.1217493E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763057
  -exchange      EXHF   =        88.47868940
  -V(xc)+E(xc)   XCENC  =       114.17906091
  PAW double counting   =      3713.58481240    -3723.09055142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879417
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 476)  ---------------------------------------


    POTLOK:  cpu time    8.3346: real time    8.3624
    SETDIJ:  cpu time    0.0931: real time    0.0933
    TRIAL :  cpu time   66.6717: real time   67.0423
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9644
    --------------------------------------------
      LOOP:  cpu time   76.0650: real time   76.4659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9299583E-09  (-0.1145905E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761224
  -exchange      EXHF   =        88.47868873
  -V(xc)+E(xc)   XCENC  =       114.17904837
  PAW double counting   =      3713.58478395    -3723.09052292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39879935
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 477)  ---------------------------------------


    POTLOK:  cpu time    8.3299: real time    8.3574
    SETDIJ:  cpu time    0.0972: real time    0.0975
    TRIAL :  cpu time   66.5914: real time   66.9070
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9603: real time    0.9626
    --------------------------------------------
      LOOP:  cpu time   75.9796: real time   76.3250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8394318E-07  (-0.9654302E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757456
  -exchange      EXHF   =        88.47868764
  -V(xc)+E(xc)   XCENC  =       114.17902527
  PAW double counting   =      3713.58472631    -3723.09046516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881287
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 478)  ---------------------------------------


    POTLOK:  cpu time    8.3374: real time    8.3575
    SETDIJ:  cpu time    0.0884: real time    0.0887
    TRIAL :  cpu time   66.5624: real time   66.7385
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9616: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   75.9509: real time   76.1496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3082687E-07  (-0.9055703E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761347
  -exchange      EXHF   =        88.47868884
  -V(xc)+E(xc)   XCENC  =       114.17906002
  PAW double counting   =      3713.58478175    -3723.09052071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880982
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 479)  ---------------------------------------


    POTLOK:  cpu time    8.3309: real time    8.3590
    SETDIJ:  cpu time    0.0903: real time    0.0905
    TRIAL :  cpu time   66.3175: real time   66.6852
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9633
    --------------------------------------------
      LOOP:  cpu time   75.7003: real time   76.0986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1173248E-09  (-0.1095371E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759098
  -exchange      EXHF   =        88.47868811
  -V(xc)+E(xc)   XCENC  =       114.17904080
  PAW double counting   =      3713.58474918    -3723.09048808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881244
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 480)  ---------------------------------------


    POTLOK:  cpu time    8.3238: real time    8.3536
    SETDIJ:  cpu time    0.0922: real time    0.0924
    TRIAL :  cpu time   66.5220: real time   66.8395
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9607: real time    0.9630
    --------------------------------------------
      LOOP:  cpu time   75.8998: real time   76.2496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3279092E-07  (-0.9959542E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757681
  -exchange      EXHF   =        88.47868771
  -V(xc)+E(xc)   XCENC  =       114.17902892
  PAW double counting   =      3713.58472483    -3723.09046369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881432
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 481)  ---------------------------------------


    POTLOK:  cpu time    8.3328: real time    8.3529
    SETDIJ:  cpu time    0.1057: real time    0.1060
    TRIAL :  cpu time   66.6931: real time   66.8614
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   76.0941: real time   76.2852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6452592E-07  (-0.1084791E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761876
  -exchange      EXHF   =        88.47868895
  -V(xc)+E(xc)   XCENC  =       114.17906194
  PAW double counting   =      3713.58478851    -3723.09052753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880654
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 482)  ---------------------------------------


    POTLOK:  cpu time    8.3297: real time    8.3573
    SETDIJ:  cpu time    0.1094: real time    0.1097
    TRIAL :  cpu time   66.4179: real time   66.7883
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9632
    --------------------------------------------
      LOOP:  cpu time   75.8183: real time   76.2188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4839058E-07  (-0.9719877E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757207
  -exchange      EXHF   =        88.47868762
  -V(xc)+E(xc)   XCENC  =       114.17902441
  PAW double counting   =      3713.58471603    -3723.09045489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881449
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 483)  ---------------------------------------


    POTLOK:  cpu time    8.3319: real time    8.3612
    SETDIJ:  cpu time    0.0928: real time    0.0930
    TRIAL :  cpu time   66.7079: real time   67.0344
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9638
    --------------------------------------------
      LOOP:  cpu time   76.0947: real time   76.4529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4376307E-07  (-0.1012163E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761193
  -exchange      EXHF   =        88.47868881
  -V(xc)+E(xc)   XCENC  =       114.17906163
  PAW double counting   =      3713.58478147    -3723.09052044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881297
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 484)  ---------------------------------------


    POTLOK:  cpu time    8.3362: real time    8.3564
    SETDIJ:  cpu time    0.0918: real time    0.0920
    TRIAL :  cpu time   66.7030: real time   66.8695
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9610: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   76.0928: real time   76.2820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4932508E-07  (-0.1011996E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757901
  -exchange      EXHF   =        88.47868770
  -V(xc)+E(xc)   XCENC  =       114.17902523
  PAW double counting   =      3713.58472850    -3723.09046740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880840
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182460 eV

  energy without entropy =      -94.63182460  energy(sigma->0) =      -94.63182460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 485)  ---------------------------------------


    POTLOK:  cpu time    8.3347: real time    8.3585
    SETDIJ:  cpu time    0.0910: real time    0.0912
    TRIAL :  cpu time   66.4707: real time   66.8332
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9608: real time    0.9631
    --------------------------------------------
      LOOP:  cpu time   75.8579: real time   76.2466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4810408E-07  (-0.1136608E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61761288
  -exchange      EXHF   =        88.47868883
  -V(xc)+E(xc)   XCENC  =       114.17906240
  PAW double counting   =      3713.58477977    -3723.09051879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881275
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182465 eV

  energy without entropy =      -94.63182465  energy(sigma->0) =      -94.63182465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 486)  ---------------------------------------


    POTLOK:  cpu time    8.3403: real time    8.3604
    SETDIJ:  cpu time    0.1077: real time    0.1079
    TRIAL :  cpu time   66.5837: real time   66.9283
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9620: real time    0.9643
    --------------------------------------------
      LOOP:  cpu time   75.9957: real time   76.3630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7588415E-07  (-0.1066705E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756504
  -exchange      EXHF   =        88.47868742
  -V(xc)+E(xc)   XCENC  =       114.17902594
  PAW double counting   =      3713.58470712    -3723.09044598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882282
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182457 eV

  energy without entropy =      -94.63182457  energy(sigma->0) =      -94.63182457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 487)  ---------------------------------------


    POTLOK:  cpu time    8.3385: real time    8.3590
    SETDIJ:  cpu time    0.0893: real time    0.0895
    TRIAL :  cpu time   66.8151: real time   66.9790
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9590: real time    0.9614
    --------------------------------------------
      LOOP:  cpu time   76.2023: real time   76.3893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5397305E-07  (-0.8171389E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61760011
  -exchange      EXHF   =        88.47868841
  -V(xc)+E(xc)   XCENC  =       114.17903728
  PAW double counting   =      3713.58476032    -3723.09049928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880003
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 488)  ---------------------------------------


    POTLOK:  cpu time    8.3412: real time    8.3616
    SETDIJ:  cpu time    0.0937: real time    0.0940
    TRIAL :  cpu time   66.6874: real time   66.9051
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9461: real time    1.1045
    --------------------------------------------
      LOOP:  cpu time   76.0704: real time   76.4671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4641288E-07  (-0.9047631E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61763123
  -exchange      EXHF   =        88.47868938
  -V(xc)+E(xc)   XCENC  =       114.17907103
  PAW double counting   =      3713.58480903    -3723.09054806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880360
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182467 eV

  energy without entropy =      -94.63182467  energy(sigma->0) =      -94.63182467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 489)  ---------------------------------------


    POTLOK:  cpu time    8.3381: real time    8.3583
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6193: real time   66.9812
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9613: real time    0.9636
    --------------------------------------------
      LOOP:  cpu time   75.9198: real time   76.3042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9173027E-07  (-0.9596495E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61756838
  -exchange      EXHF   =        88.47868741
  -V(xc)+E(xc)   XCENC  =       114.17902044
  PAW double counting   =      3713.58471213    -3723.09045100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881396
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182458 eV

  energy without entropy =      -94.63182458  energy(sigma->0) =      -94.63182458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 490)  ---------------------------------------


    POTLOK:  cpu time    8.3425: real time    8.3626
    SETDIJ:  cpu time    0.0931: real time    0.0933
    TRIAL :  cpu time   66.7281: real time   66.8916
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9624: real time    0.9648
    --------------------------------------------
      LOOP:  cpu time   76.1265: real time   76.3127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4290177E-07  (-0.1043093E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759656
  -exchange      EXHF   =        88.47868837
  -V(xc)+E(xc)   XCENC  =       114.17905612
  PAW double counting   =      3713.58475440    -3723.09049335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882238
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182462 eV

  energy without entropy =      -94.63182462  energy(sigma->0) =      -94.63182462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 491)  ---------------------------------------


    POTLOK:  cpu time    8.3383: real time    8.3584
    SETDIJ:  cpu time    0.1012: real time    0.1014
    TRIAL :  cpu time   66.7411: real time   66.9053
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9612: real time    0.9635
    --------------------------------------------
      LOOP:  cpu time   76.1426: real time   76.3294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6440769E-07  (-0.1092470E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61757323
  -exchange      EXHF   =        88.47868760
  -V(xc)+E(xc)   XCENC  =       114.17903436
  PAW double counting   =      3713.58472004    -3723.09045891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39882319
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182456 eV

  energy without entropy =      -94.63182456  energy(sigma->0) =      -94.63182456
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 492)  ---------------------------------------


    POTLOK:  cpu time    8.3363: real time    8.3566
    SETDIJ:  cpu time    0.0860: real time    0.0862
    TRIAL :  cpu time   66.8613: real time   67.0252
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9603: real time    0.9627
    --------------------------------------------
      LOOP:  cpu time   76.2449: real time   76.4316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3236892E-07  (-0.9395996E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759535
  -exchange      EXHF   =        88.47868829
  -V(xc)+E(xc)   XCENC  =       114.17904747
  PAW double counting   =      3713.58474898    -3723.09048789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39881486
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 493)  ---------------------------------------


    POTLOK:  cpu time    8.3418: real time    8.3620
    SETDIJ:  cpu time    0.1099: real time    0.1102
    TRIAL :  cpu time   66.7729: real time   66.9367
    CORREC:  cpu time    0.0001: real time    0.0001
    EDDIAG:  cpu time   64.3768: real time   64.5340
    CHARGE:  cpu time    0.9611: real time    0.9635
    --------------------------------------------
      LOOP:  cpu time  140.5640: real time  140.9079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4357844E-08  (-0.8947385E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2033507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.71719479
  -Hartree energ DENC   =     -3574.61759287
  -exchange      EXHF   =        88.47868903
  -V(xc)+E(xc)   XCENC  =       114.17903195
  PAW double counting   =      3713.58474460    -3723.09048352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39880175
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63182459 eV

  energy without entropy =      -94.63182459  energy(sigma->0) =      -94.63182459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.0783


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -57.0290       2 -57.0062       3 -57.0041       4 -57.0008       5 -41.2746
       6 -41.2880       7 -41.2779       8 -41.2760       9 -69.8422      10 -69.8275
      11 -69.8253      12 -69.8229
 
 
 
 E-fermi : -10.1452     XC(G=0):  -0.1187     alpha+bet : -0.0564


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6045      2.00000
      2     -25.5822      2.00000
      3     -25.5679      2.00000
      4     -25.5282      2.00000
      5     -16.6973      2.00000
      6     -16.3987      2.00000
      7     -16.3898      2.00000
      8     -16.0338      2.00000
      9     -11.7308      2.00000
     10     -11.1359      2.00000
     11     -11.1309      2.00000
     12     -10.5718      2.00000
     13     -10.3713      2.00000
     14     -10.3712      2.00000
     15     -10.2983      2.00000
     16     -10.2983      2.00000
     17     -10.2857      2.00000
     18     -10.2857      2.00000
     19     -10.2085      2.00000
     20     -10.2085      2.00000
     21      -0.7776      0.00000
     22      -0.7775      0.00000
     23      -0.2804      0.00000
     24      -0.2803      0.00000
     25      -0.2598      0.00000
     26      -0.2595      0.00000
     27       0.1645      0.00000

 k-point     2 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.6016      2.00000
      2     -25.5892      2.00000
      3     -25.5628      2.00000
      4     -25.5292      2.00000
      5     -16.6188      2.00000
      6     -16.6071      2.00000
      7     -16.1510      2.00000
      8     -16.1436      2.00000
      9     -11.5549      2.00000
     10     -11.5450      2.00000
     11     -10.7358      2.00000
     12     -10.7328      2.00000
     13     -10.3539      2.00000
     14     -10.3539      2.00000
     15     -10.3426      2.00000
     16     -10.3426      2.00000
     17     -10.2412      2.00000
     18     -10.2412      2.00000
     19     -10.2261      2.00000
     20     -10.2261      2.00000
     21      -0.6473      0.00000
     22      -0.6471      0.00000
     23      -0.6253      0.00000
     24      -0.6252      0.00000
     25       0.1068      0.00000
     26       0.1085      0.00000
     27       0.1223      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
 10.122  13.458   0.000  -0.002  -0.000  -0.000   0.009   0.000
 13.458  17.893   0.000  -0.002  -0.000  -0.000   0.012   0.000
  0.000   0.000  -4.361  -0.000   0.000   8.549   0.000  -0.000
 -0.002  -0.002  -0.000  -4.397  -0.000   0.000   8.606   0.000
 -0.000  -0.000   0.000  -0.000  -4.361  -0.000   0.000   8.549
 -0.000  -0.000   8.549   0.000  -0.000 -18.888  -0.000   0.000
  0.009   0.012   0.000   8.606   0.000  -0.000 -18.974  -0.001
  0.000   0.000  -0.000   0.000   8.549   0.000  -0.001 -18.888
 total augmentation occupancy for first ion, spin component:           1
  8.414  -3.731  -0.000  -1.242  -0.015  -0.000  -0.229  -0.002
 -3.731   1.775   0.000   0.795   0.009   0.000   0.138   0.001
 -0.000   0.000   1.181  -0.000   0.000   0.075  -0.000   0.000
 -1.242   0.795  -0.000   2.406   0.006  -0.000   0.246   0.001
 -0.015   0.009   0.000   0.006   1.181   0.000   0.001   0.075
 -0.000   0.000   0.075  -0.000   0.000   0.005  -0.000  -0.000
 -0.229   0.138  -0.000   0.246   0.001  -0.000   0.029   0.000
 -0.002   0.001   0.000   0.001   0.075  -0.000   0.000   0.005


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


    FORLOC:  cpu time    0.4162: real time    0.4172
    FORHF :  cpu time   53.5714: real time   53.7022
    FORNL :  cpu time    0.5880: real time    0.5897
    STRESS:  cpu time    4.1248: real time    4.1349
    FORCOR:  cpu time    8.3903: real time    8.4106
    OFIELD:  cpu time    0.0241: real time    0.0242

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF b3-lyp    
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    1.9889
 VDW_A1       =    0.3981
 VDW_A2       =    4.4211
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.31162

 E6    (eV) :    -0.1518
 E8    (eV) :    -0.1598
 % E8        : 51.27
    FORVDW:  cpu time    0.0123: real time    0.0123

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.46753     0.46753     0.46753
  Ewald    -680.44954  -680.46698  3551.63362    -0.00000     0.00000     1.64886
  Hartree   139.75259   139.74588  3295.11914    -0.00001    -0.00000     0.42041
  E(xc)    -128.72781  -128.72788  -121.82464     0.00000     0.00000     0.00830
  Local      52.45090    52.47311 -7196.42232     0.00000    -0.00000    -1.85329
  n-local   -54.30851   -54.30827   -73.65101    -0.00000    -0.00000    -0.03432
  augment     2.17875     2.17878     1.88412     0.00000     0.00000    -0.00113
  Kinetic   700.72819   700.72970   583.09013     0.00001     0.00001    -0.18141
  Fock      -32.20521   -32.20511   -40.53068    -0.00000    -0.00000    -0.01300
  vdW        -0.00002    -0.00002    -0.45846    -0.00000    -0.00000     0.00008
  -------------------------------------------------------------------------------------
  Total      -0.11313    -0.11326    -0.69255     0.00000     0.00000    -0.00549
  in kB      -0.01190    -0.01191    -0.07283     0.00000     0.00000    -0.00058
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :    15236.37
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000 16.929300571     0.000000000  0.000000000  0.059069186

  length of vectors
    30.000000000 30.000000000 16.929300571     0.033333333  0.033333333  0.059069186


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.160E+01 0.242E-06 -.142E+03   0.164E+01 -.141E-17 0.149E+03   -.715E-01 0.185E-21 -.650E+01
   -.174E-01 0.346E-05 -.143E+03   0.171E-01 -.299E-17 0.150E+03   0.271E-03 -.529E-22 -.640E+01
   -.869E-02 0.406E-06 -.143E+03   0.863E-02 0.141E-17 0.150E+03   0.422E-04 -.331E-23 -.640E+01
   -.863E-01 0.153E-05 -.143E+03   0.862E-01 -.920E-18 0.150E+03   0.220E-02 0.000E+00 -.641E+01
   -.833E-01 0.150E-06 -.347E+02   0.785E-01 -.354E-18 0.411E+02   0.109E-02 0.827E-24 -.619E+01
   -.463E-01 0.117E-05 -.347E+02   0.564E-01 -.466E-18 0.412E+02   0.312E-02 0.165E-23 -.619E+01
   -.275E-02 -.208E-07 -.348E+02   0.272E-02 -.985E-18 0.412E+02   0.138E-04 0.414E-24 -.619E+01
   -.302E-02 0.338E-06 -.348E+02   0.296E-02 -.411E-18 0.412E+02   0.178E-04 -.103E-24 -.619E+01
   0.166E+01 -.148E-05 0.151E+03   -.199E+01 -.497E-18 -.189E+03   0.319E+00 0.000E+00 0.361E+02
   -.422E-01 -.213E-05 0.152E+03   0.421E-01 0.436E-17 -.192E+03   -.260E-04 0.159E-21 0.362E+02
   -.970E-02 0.578E-06 0.152E+03   0.958E-02 0.429E-17 -.192E+03   0.131E-03 0.397E-22 0.362E+02
   -.423E-01 0.258E-06 0.152E+03   0.423E-01 0.304E-17 -.192E+03   -.230E-03 0.529E-22 0.362E+02
 -----------------------------------------------------------------------------------------------
   -.277E+00 0.447E-05 -.104E+03   0.971E-16 0.506E-17 0.568E-13   0.255E+00 0.383E-21 0.942E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.23063        -0.031143     -0.000000     -0.635939
      0.00000      0.00000      8.46296        -0.000034      0.000000     -0.003806
      0.00000      0.00000     12.69528        -0.000014     -0.000000     -0.003154
      0.00000      0.00000     16.92761         0.002197     -0.000000     -0.007695
      0.00000      0.00000      1.07976        -0.003652     -0.000000     -0.001691
      0.00000      0.00000      5.31208         0.013297     -0.000000      0.008914
      0.00000      0.00000      9.54441        -0.000018     -0.000000      0.000462
      0.00000      0.00000     13.77673        -0.000050     -0.000000      0.000524
     29.99129      0.00000      3.07925         0.019816     -0.000000      0.636547
      0.00000      0.00000      7.31649        -0.000209      0.000000      0.001561
      0.00000      0.00000     11.54882         0.000022      0.000000      0.002669
      0.00000      0.00000     15.78114        -0.000210     -0.000000      0.001606
 -----------------------------------------------------------------------------------
    total drift:                                0.000042      0.000004     -0.000606


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -94.94344838 eV

  energy  without entropy=      -94.94344838  energy(sigma->0) =      -94.94344838
  enthalpy is  TOTEN    =       -94.93393859 eV   P V=        0.00950979



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


    POTLOK:  cpu time    8.5513: real time    8.5720


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


     LOOP+:  cpu time37627.4026: real time37768.9586
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   878918. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      28194. kBytes
   fftplans  :     255870. kBytes
   grid      :     435626. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:       2327. kBytes
   wavefun   :     126894. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    37694.117
                            User time (sec):    35496.435
                          System time (sec):     2197.681
                         Elapsed time (sec):    37835.876
  
                   Maximum memory used (kb):     1267284.
                   Average memory used (kb):           0.
  
                          Minor page faults:     23073237
                          Major page faults:            0
                 Voluntary context switches:          498
