 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.10.21  12:00:36
 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  0.000  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) 
   0.00029030  0.00000000  0.25019028
   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
   0.00000000  0.00000000  0.18217917
   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):
   0.00870901  0.00000000  4.23554644
   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
   0.00000000  0.00000000  3.08416591
   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   :        669.80 KBytes
  max/ min on nodes  :        168.05          0.00

 Maximum index for augmentation-charges in exchange          229
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   877000. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      28194. kBytes
   fftplans  :     255870. kBytes
   grid      :     435626. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:        409. kBytes
   wavefun   :     126894. kBytes
 
     INWAV:  cpu time    2.4308: real time    2.4377
 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    0.0003: real time    0.0003


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


    POTLOK:  cpu time    8.3284: real time    8.3583
    SETDIJ:  cpu time    0.1769: real time    0.1773
    TRIAL :  cpu time   66.4142: real time   66.7413
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9507: real time    0.9533
    --------------------------------------------
      LOOP:  cpu time   75.9323: real time   76.2927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9454513E+02  (-0.7433431E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1966556 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3575.10571728
  -exchange      EXHF   =        88.38428787
  -V(xc)+E(xc)   XCENC  =       114.20351045
  PAW double counting   =      3772.14796694    -3781.65466021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -588.95526062
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.54513100 eV

  energy without entropy =      -94.54513100  energy(sigma->0) =      -94.54513100
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3234: real time    8.3447
    SETDIJ:  cpu time    0.0869: real time    0.0872
    TRIAL :  cpu time   66.3709: real time   66.5586
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   75.8536: real time   76.0657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5186982E-01  (-0.3063794E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1945589 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3573.73569381
  -exchange      EXHF   =        88.38895944
  -V(xc)+E(xc)   XCENC  =       114.14423364
  PAW double counting   =      3747.30430463    -3756.79336705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.34017951
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.59700082 eV

  energy without entropy =      -94.59700082  energy(sigma->0) =      -94.59700082
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3183: real time    8.3469
    SETDIJ:  cpu time    0.2123: real time    0.2128
    TRIAL :  cpu time   66.4086: real time   66.7840
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   75.8961: real time   76.3032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2057057E-01  (-0.1220047E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1966259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3573.51599709
  -exchange      EXHF   =        88.42100845
  -V(xc)+E(xc)   XCENC  =       114.13454264
  PAW double counting   =      3726.32596358    -3735.80944423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.60838657
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.61757139 eV

  energy without entropy =      -94.61757139  energy(sigma->0) =      -94.61757139
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3172: real time    8.3472
    SETDIJ:  cpu time    0.1949: real time    0.1953
    TRIAL :  cpu time   66.4317: real time   66.8105
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   75.9023: real time   76.3141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8450149E-02  (-0.4822002E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1993507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.42331333
  -exchange      EXHF   =        88.46770589
  -V(xc)+E(xc)   XCENC  =       114.17378253
  PAW double counting   =      3713.93127280    -3723.42289997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.78731131
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.62602154 eV

  energy without entropy =      -94.62602154  energy(sigma->0) =      -94.62602154
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3262: real time    8.3475
    SETDIJ:  cpu time    0.1991: real time    0.1996
    TRIAL :  cpu time   66.4633: real time   66.6399
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9517: real time    0.9544
    --------------------------------------------
      LOOP:  cpu time   75.9427: real time   76.1437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3268017E-02  (-0.1918684E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2012666 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.89524247
  -exchange      EXHF   =        88.48805989
  -V(xc)+E(xc)   XCENC  =       114.19335098
  PAW double counting   =      3708.09143788    -3717.59062533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.35101234
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.62928956 eV

  energy without entropy =      -94.62928956  energy(sigma->0) =      -94.62928956
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3197: real time    8.3494
    SETDIJ:  cpu time    0.2004: real time    0.2009
    TRIAL :  cpu time   66.3442: real time   66.7369
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   75.8243: real time   76.2501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1272984E-02  (-0.6718487E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2022913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.84201575
  -exchange      EXHF   =        88.48735755
  -V(xc)+E(xc)   XCENC  =       114.19004453
  PAW double counting   =      3707.00153507    -3716.50422573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.39800005
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63056254 eV

  energy without entropy =      -94.63056254  energy(sigma->0) =      -94.63056254
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3217: real time    8.3433
    SETDIJ:  cpu time    0.2023: real time    0.2028
    TRIAL :  cpu time   67.7271: real time   68.0819
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9521: real time    0.9547
    --------------------------------------------
      LOOP:  cpu time   77.2055: real time   77.5850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4344460E-03  (-0.2387297E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2028836 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.73395334
  -exchange      EXHF   =        88.48484613
  -V(xc)+E(xc)   XCENC  =       114.18606890
  PAW double counting   =      3708.79468810    -3718.29881089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.49857773
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63099699 eV

  energy without entropy =      -94.63099699  energy(sigma->0) =      -94.63099699
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3267: real time    8.3481
    SETDIJ:  cpu time    0.1985: real time    0.1990
    TRIAL :  cpu time   66.5339: real time   66.7077
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9526: real time    0.9554
    --------------------------------------------
      LOOP:  cpu time   76.0165: real time   76.2149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1542676E-03  (-0.8187446E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2032729 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.73819239
  -exchange      EXHF   =        88.48604485
  -V(xc)+E(xc)   XCENC  =       114.18672669
  PAW double counting   =      3711.25809087    -3720.76328038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.49528274
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63115125 eV

  energy without entropy =      -94.63115125  energy(sigma->0) =      -94.63115125
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3249: real time    8.3500
    SETDIJ:  cpu time    0.1909: real time    0.1913
    TRIAL :  cpu time   66.4427: real time   66.8154
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9526: real time    0.9552
    --------------------------------------------
      LOOP:  cpu time   75.9142: real time   76.3149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4993031E-04  (-0.3062571E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2034907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.77659277
  -exchange      EXHF   =        88.48785266
  -V(xc)+E(xc)   XCENC  =       114.18846351
  PAW double counting   =      3713.10011833    -3722.60619956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.45958519
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63120119 eV

  energy without entropy =      -94.63120119  energy(sigma->0) =      -94.63120119
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3335: real time    8.3548
    SETDIJ:  cpu time    0.1901: real time    0.1906
    TRIAL :  cpu time   66.5148: real time   66.8828
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   75.9958: real time   76.3882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1951127E-04  (-0.1190897E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035851 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.78206953
  -exchange      EXHF   =        88.48811497
  -V(xc)+E(xc)   XCENC  =       114.18878717
  PAW double counting   =      3714.21505393    -3723.72163006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.45421902
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63122070 eV

  energy without entropy =      -94.63122070  energy(sigma->0) =      -94.63122070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3243: real time    8.3457
    SETDIJ:  cpu time    0.2010: real time    0.2015
    TRIAL :  cpu time   66.6542: real time   66.8331
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.1367: real time   76.3400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5921611E-05  (-0.4812824E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2036246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76547938
  -exchange      EXHF   =        88.48748799
  -V(xc)+E(xc)   XCENC  =       114.18799972
  PAW double counting   =      3714.80416849    -3724.31093698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46920829
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63122662 eV

  energy without entropy =      -94.63122662  energy(sigma->0) =      -94.63122662
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3270: real time    8.3483
    SETDIJ:  cpu time    0.1886: real time    0.1891
    TRIAL :  cpu time   66.5413: real time   66.7637
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9265: real time    1.0769
    --------------------------------------------
      LOOP:  cpu time   75.9865: real time   76.3811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3459568E-05  (-0.2111689E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2036247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76425444
  -exchange      EXHF   =        88.48735317
  -V(xc)+E(xc)   XCENC  =       114.18796881
  PAW double counting   =      3715.14568344    -3724.65254047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47018243
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123008 eV

  energy without entropy =      -94.63123008  energy(sigma->0) =      -94.63123008
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3312: real time    8.3524
    SETDIJ:  cpu time    0.0702: real time    0.0704
    TRIAL :  cpu time   66.4235: real time   66.7883
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9556
    --------------------------------------------
      LOOP:  cpu time   75.7794: real time   76.1680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215441E-05  (-0.9904276E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2036147 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76476658
  -exchange      EXHF   =        88.48733577
  -V(xc)+E(xc)   XCENC  =       114.18794531
  PAW double counting   =      3715.31525071    -3724.82210946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46962888
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123129 eV

  energy without entropy =      -94.63123129  energy(sigma->0) =      -94.63123129
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3204: real time    8.3415
    SETDIJ:  cpu time    0.1994: real time    0.1998
    TRIAL :  cpu time   66.6712: real time   66.8447
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.1501: real time   76.3476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7565814E-07  (-0.7144958E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2036057 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76570153
  -exchange      EXHF   =        88.48735433
  -V(xc)+E(xc)   XCENC  =       114.18802291
  PAW double counting   =      3715.36631906    -3724.87315012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46881771
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123122 eV

  energy without entropy =      -94.63123122  energy(sigma->0) =      -94.63123122
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3338: real time    8.3551
    SETDIJ:  cpu time    0.1877: real time    0.1882
    TRIAL :  cpu time   66.7687: real time   66.9833
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   76.2463: real time   76.4850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7155732E-06  (-0.6860376E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035989 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76521574
  -exchange      EXHF   =        88.48733596
  -V(xc)+E(xc)   XCENC  =       114.18796788
  PAW double counting   =      3715.34913531    -3724.85593854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46925863
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123193 eV

  energy without entropy =      -94.63123193  energy(sigma->0) =      -94.63123193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3200: real time    8.3506
    SETDIJ:  cpu time    0.1861: real time    0.1865
    TRIAL :  cpu time   66.3689: real time   66.9064
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9522: real time    0.9546
    --------------------------------------------
      LOOP:  cpu time   75.8301: real time   76.4009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1498038E-06  (-0.7216434E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035939 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76495944
  -exchange      EXHF   =        88.48732268
  -V(xc)+E(xc)   XCENC  =       114.18799728
  PAW double counting   =      3715.31194366    -3724.81872815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46954995
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123208 eV

  energy without entropy =      -94.63123208  energy(sigma->0) =      -94.63123208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3274: real time    8.3489
    SETDIJ:  cpu time    0.1935: real time    0.1940
    TRIAL :  cpu time   66.6227: real time   66.7960
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.1008: real time   76.2987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3475534E-06  (-0.6498579E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76434882
  -exchange      EXHF   =        88.48730202
  -V(xc)+E(xc)   XCENC  =       114.18794297
  PAW double counting   =      3715.27694114    -3724.78371245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47009914
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3286: real time    8.3498
    SETDIJ:  cpu time    0.1980: real time    0.1985
    TRIAL :  cpu time   66.5767: real time   66.7830
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.0603: real time   76.2909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5836764E-06  (-0.5093643E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035885 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466316
  -exchange      EXHF   =        88.48731333
  -V(xc)+E(xc)   XCENC  =       114.18795838
  PAW double counting   =      3715.25460703    -3724.76137028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981899
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123185 eV

  energy without entropy =      -94.63123185  energy(sigma->0) =      -94.63123185
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3225: real time    8.3513
    SETDIJ:  cpu time    0.1969: real time    0.1974
    TRIAL :  cpu time   66.4041: real time   66.7883
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9524: real time    0.9550
    --------------------------------------------
      LOOP:  cpu time   75.8788: real time   76.2948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8224192E-06  (-0.4985173E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035871 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76497096
  -exchange      EXHF   =        88.48731987
  -V(xc)+E(xc)   XCENC  =       114.18801747
  PAW double counting   =      3715.24192166    -3724.74867816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46958438
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123267 eV

  energy without entropy =      -94.63123267  energy(sigma->0) =      -94.63123267
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1900: real time    8.3545
    SETDIJ:  cpu time    0.1889: real time    0.1893
    TRIAL :  cpu time   66.5661: real time   66.7532
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9554
    --------------------------------------------
      LOOP:  cpu time   75.9013: real time   76.2558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3354203E-06  (-0.5881656E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035871 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76410252
  -exchange      EXHF   =        88.48729678
  -V(xc)+E(xc)   XCENC  =       114.18788085
  PAW double counting   =      3715.23253760    -3724.73928926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47029762
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123233 eV

  energy without entropy =      -94.63123233  energy(sigma->0) =      -94.63123233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3266: real time    8.3492
    SETDIJ:  cpu time    0.1986: real time    0.1991
    TRIAL :  cpu time   66.5521: real time   66.7513
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.0388: real time   76.2640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1661606E-06  (-0.5473930E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035864 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76553182
  -exchange      EXHF   =        88.48733703
  -V(xc)+E(xc)   XCENC  =       114.18807525
  PAW double counting   =      3715.23096235    -3724.73771447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46910268
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3169: real time    8.3455
    SETDIJ:  cpu time    0.2123: real time    0.2129
    TRIAL :  cpu time   66.4763: real time   66.8527
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   75.9618: real time   76.3699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6084920E-06  (-0.5260705E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035866 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76402781
  -exchange      EXHF   =        88.48729393
  -V(xc)+E(xc)   XCENC  =       114.18784756
  PAW double counting   =      3715.22658063    -3724.73332989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47033815
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123189 eV

  energy without entropy =      -94.63123189  energy(sigma->0) =      -94.63123189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3225: real time    8.3527
    SETDIJ:  cpu time    0.1985: real time    0.1990
    TRIAL :  cpu time   66.3647: real time   66.6864
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9513: real time    0.9539
    --------------------------------------------
      LOOP:  cpu time   75.8403: real time   76.1952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1015284E-05  (-0.5141368E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76566600
  -exchange      EXHF   =        88.48734097
  -V(xc)+E(xc)   XCENC  =       114.18810139
  PAW double counting   =      3715.22887003    -3724.73562115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46899998
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123291 eV

  energy without entropy =      -94.63123291  energy(sigma->0) =      -94.63123291
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4244: real time    8.4461
    SETDIJ:  cpu time    0.1043: real time    0.1045
    TRIAL :  cpu time   66.6387: real time   66.8290
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.1258: real time   76.3404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5677766E-06  (-0.5474229E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035866 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76367890
  -exchange      EXHF   =        88.48728264
  -V(xc)+E(xc)   XCENC  =       114.18785516
  PAW double counting   =      3715.22536217    -3724.73210998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47068526
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123234 eV

  energy without entropy =      -94.63123234  energy(sigma->0) =      -94.63123234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3152: real time    8.3438
    SETDIJ:  cpu time    0.2078: real time    0.2083
    TRIAL :  cpu time   66.3660: real time   66.7565
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9556
    --------------------------------------------
      LOOP:  cpu time   75.8450: real time   76.2671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5604234E-06  (-0.5362752E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76537499
  -exchange      EXHF   =        88.48733232
  -V(xc)+E(xc)   XCENC  =       114.18803647
  PAW double counting   =      3715.22790702    -3724.73465811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46921745
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123290 eV

  energy without entropy =      -94.63123290  energy(sigma->0) =      -94.63123290
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3247: real time    8.3545
    SETDIJ:  cpu time    0.1991: real time    0.1995
    TRIAL :  cpu time   66.5411: real time   66.8722
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.0221: real time   76.3859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4717367E-06  (-0.5647612E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76451472
  -exchange      EXHF   =        88.48730742
  -V(xc)+E(xc)   XCENC  =       114.18795984
  PAW double counting   =      3715.22670673    -3724.73345568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46997785
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3174: real time    8.3376
    SETDIJ:  cpu time    0.2045: real time    0.2050
    TRIAL :  cpu time   66.6860: real time   66.8562
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9572
    --------------------------------------------
      LOOP:  cpu time   76.1660: real time   76.3593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5141237E-07  (-0.4886562E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76453648
  -exchange      EXHF   =        88.48730725
  -V(xc)+E(xc)   XCENC  =       114.18797086
  PAW double counting   =      3715.22671460    -3724.73346346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46996709
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123248 eV

  energy without entropy =      -94.63123248  energy(sigma->0) =      -94.63123248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3097: real time    8.3446
    SETDIJ:  cpu time    0.2009: real time    0.2014
    TRIAL :  cpu time   66.2916: real time   66.6646
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9519: real time    0.9542
    --------------------------------------------
      LOOP:  cpu time   75.7564: real time   76.1672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3703917E-07  (-0.3958726E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467181
  -exchange      EXHF   =        88.48731217
  -V(xc)+E(xc)   XCENC  =       114.18796205
  PAW double counting   =      3715.22673735    -3724.73348677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982734
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3265: real time    8.3484
    SETDIJ:  cpu time    0.2014: real time    0.2019
    TRIAL :  cpu time   66.4456: real time   66.7954
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   75.9414: real time   76.3159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3024234E-06  (-0.3877707E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76491209
  -exchange      EXHF   =        88.48731863
  -V(xc)+E(xc)   XCENC  =       114.18798986
  PAW double counting   =      3715.22706551    -3724.73381512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46962145
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123282 eV

  energy without entropy =      -94.63123282  energy(sigma->0) =      -94.63123282
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3268: real time    8.3476
    SETDIJ:  cpu time    0.2016: real time    0.2021
    TRIAL :  cpu time   66.5782: real time   66.7449
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9517: real time    0.9540
    --------------------------------------------
      LOOP:  cpu time   76.0613: real time   76.2516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3275413E-06  (-0.4022310E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463845
  -exchange      EXHF   =        88.48731013
  -V(xc)+E(xc)   XCENC  =       114.18795268
  PAW double counting   =      3715.22658611    -3724.73333499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984982
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3616: real time    8.3864
    SETDIJ:  cpu time    0.1629: real time    0.1633
    TRIAL :  cpu time   66.3291: real time   66.7550
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9475: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.8052: real time   76.2689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5847423E-06  (-0.4032442E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76482151
  -exchange      EXHF   =        88.48731615
  -V(xc)+E(xc)   XCENC  =       114.18799723
  PAW double counting   =      3715.22679477    -3724.73354398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46971641
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123191 eV

  energy without entropy =      -94.63123191  energy(sigma->0) =      -94.63123191
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3244: real time    8.3446
    SETDIJ:  cpu time    0.2178: real time    0.2183
    TRIAL :  cpu time   66.5166: real time   66.8664
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.0139: real time   76.3868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4380890E-06  (-0.3875878E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76451558
  -exchange      EXHF   =        88.48730692
  -V(xc)+E(xc)   XCENC  =       114.18795852
  PAW double counting   =      3715.22620863    -3724.73295742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46997525
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123234 eV

  energy without entropy =      -94.63123234  energy(sigma->0) =      -94.63123234
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3253: real time    8.3455
    SETDIJ:  cpu time    0.2045: real time    0.2050
    TRIAL :  cpu time   66.4527: real time   66.7508
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   75.9451: real time   76.2663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2702909E-06  (-0.3291744E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470852
  -exchange      EXHF   =        88.48731232
  -V(xc)+E(xc)   XCENC  =       114.18796320
  PAW double counting   =      3715.22648517    -3724.73323426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979182
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123207 eV

  energy without entropy =      -94.63123207  energy(sigma->0) =      -94.63123207
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3270: real time    8.3491
    SETDIJ:  cpu time    0.1993: real time    0.1998
    TRIAL :  cpu time   66.6250: real time   66.8492
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9554
    --------------------------------------------
      LOOP:  cpu time   76.1076: real time   76.3567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7149906E-06  (-0.3109031E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76480101
  -exchange      EXHF   =        88.48731581
  -V(xc)+E(xc)   XCENC  =       114.18798633
  PAW double counting   =      3715.22669819    -3724.73344702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46972693
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123279 eV

  energy without entropy =      -94.63123279  energy(sigma->0) =      -94.63123279
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2951: real time    8.4650
    SETDIJ:  cpu time    0.0882: real time    0.0884
    TRIAL :  cpu time   66.4632: real time   66.8310
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   75.8056: real time   76.3459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7143494E-06  (-0.3541860E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76477756
  -exchange      EXHF   =        88.48731463
  -V(xc)+E(xc)   XCENC  =       114.18796965
  PAW double counting   =      3715.22638653    -3724.73313593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46973124
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123207 eV

  energy without entropy =      -94.63123207  energy(sigma->0) =      -94.63123207
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3241: real time    8.3444
    SETDIJ:  cpu time    0.2035: real time    0.2040
    TRIAL :  cpu time   67.5532: real time   68.0659
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.2900: real time    1.3445
    --------------------------------------------
      LOOP:  cpu time   77.3733: real time   77.9614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1198819E-06  (-0.3888151E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467939
  -exchange      EXHF   =        88.48731133
  -V(xc)+E(xc)   XCENC  =       114.18798971
  PAW double counting   =      3715.22639683    -3724.73314560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984691
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123219 eV

  energy without entropy =      -94.63123219  energy(sigma->0) =      -94.63123219
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.7228: real time    8.9280
    SETDIJ:  cpu time    0.0074: real time    0.0074
    TRIAL :  cpu time   66.7030: real time   67.2280
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9504: real time    0.9612
    --------------------------------------------
      LOOP:  cpu time   76.5114: real time   77.2536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2892602E-07  (-0.3475600E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035863 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76439789
  -exchange      EXHF   =        88.48730391
  -V(xc)+E(xc)   XCENC  =       114.18793096
  PAW double counting   =      3715.22596414    -3724.73271230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47006290
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123222 eV

  energy without entropy =      -94.63123222  energy(sigma->0) =      -94.63123222
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3242: real time    8.3447
    SETDIJ:  cpu time    0.2073: real time    0.2078
    TRIAL :  cpu time   66.4053: real time   66.9281
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9503: real time    0.9531
    --------------------------------------------
      LOOP:  cpu time   75.8896: real time   76.4362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4363101E-06  (-0.3473804E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76514983
  -exchange      EXHF   =        88.48732473
  -V(xc)+E(xc)   XCENC  =       114.18802879
  PAW double counting   =      3715.22698811    -3724.73373807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46942823
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123266 eV

  energy without entropy =      -94.63123266  energy(sigma->0) =      -94.63123266
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3248: real time    8.3449
    SETDIJ:  cpu time    0.2012: real time    0.2016
    TRIAL :  cpu time   66.6584: real time   66.9080
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   76.1435: real time   76.4164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1902249E-06  (-0.3109608E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76428217
  -exchange      EXHF   =        88.48730056
  -V(xc)+E(xc)   XCENC  =       114.18792536
  PAW double counting   =      3715.22569852    -3724.73244649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47017009
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123247 eV

  energy without entropy =      -94.63123247  energy(sigma->0) =      -94.63123247
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3297: real time    8.3510
    SETDIJ:  cpu time    0.1986: real time    0.1991
    TRIAL :  cpu time   66.7738: real time   66.9754
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9518: real time    0.9543
    --------------------------------------------
      LOOP:  cpu time   76.2563: real time   76.4821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2073693E-07  (-0.2753673E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76485488
  -exchange      EXHF   =        88.48731711
  -V(xc)+E(xc)   XCENC  =       114.18798916
  PAW double counting   =      3715.22655872    -3724.73330794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46967646
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3300: real time    8.3504
    SETDIJ:  cpu time    0.1914: real time    0.1919
    TRIAL :  cpu time   66.5816: real time   66.9497
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.0596: real time   76.4601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1985077E-06  (-0.3590804E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035855 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76479834
  -exchange      EXHF   =        88.48731474
  -V(xc)+E(xc)   XCENC  =       114.18799429
  PAW double counting   =      3715.22646605    -3724.73321514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46973608
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123265 eV

  energy without entropy =      -94.63123265  energy(sigma->0) =      -94.63123265
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1841: real time    8.3464
    SETDIJ:  cpu time    0.2000: real time    0.2005
    TRIAL :  cpu time   66.6690: real time   66.8425
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9527: real time    0.9551
    --------------------------------------------
      LOOP:  cpu time   76.0098: real time   76.3484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3139880E-06  (-0.3991520E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035862 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76430357
  -exchange      EXHF   =        88.48730093
  -V(xc)+E(xc)   XCENC  =       114.18793315
  PAW double counting   =      3715.22575413    -3724.73250196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47015687
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123233 eV

  energy without entropy =      -94.63123233  energy(sigma->0) =      -94.63123233
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3283: real time    8.3494
    SETDIJ:  cpu time    0.1975: real time    0.1980
    TRIAL :  cpu time   66.8420: real time   67.0376
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9530: real time    0.9554
    --------------------------------------------
      LOOP:  cpu time   76.3242: real time   76.5437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6446862E-07  (-0.3411079E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76500055
  -exchange      EXHF   =        88.48732141
  -V(xc)+E(xc)   XCENC  =       114.18800126
  PAW double counting   =      3715.22662645    -3724.73337618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46954650
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123227 eV

  energy without entropy =      -94.63123227  energy(sigma->0) =      -94.63123227
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3811: real time    8.4106
    SETDIJ:  cpu time    0.1393: real time    0.1397
    TRIAL :  cpu time   66.3156: real time   66.6787
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9525: real time    0.9549
    --------------------------------------------
      LOOP:  cpu time   75.7915: real time   76.1868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1742842E-06  (-0.3541565E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466487
  -exchange      EXHF   =        88.48731049
  -V(xc)+E(xc)   XCENC  =       114.18797015
  PAW double counting   =      3715.22628220    -3724.73303087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984139
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3125: real time    8.3403
    SETDIJ:  cpu time    0.2083: real time    0.2088
    TRIAL :  cpu time   66.5481: real time   66.8675
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9513: real time    0.9537
    --------------------------------------------
      LOOP:  cpu time   76.0233: real time   76.3733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3873261E-06  (-0.3311143E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76454954
  -exchange      EXHF   =        88.48730836
  -V(xc)+E(xc)   XCENC  =       114.18795535
  PAW double counting   =      3715.22602491    -3724.73277342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46993956
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123206 eV

  energy without entropy =      -94.63123206  energy(sigma->0) =      -94.63123206
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3299: real time    8.3505
    SETDIJ:  cpu time    0.1977: real time    0.1982
    TRIAL :  cpu time   66.5631: real time   66.7436
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9520: real time    0.9543
    --------------------------------------------
      LOOP:  cpu time   76.0465: real time   76.2504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1631488E-06  (-0.3187625E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76488778
  -exchange      EXHF   =        88.48731790
  -V(xc)+E(xc)   XCENC  =       114.18800445
  PAW double counting   =      3715.22656955    -3724.73331869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46965949
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123222 eV

  energy without entropy =      -94.63123222  energy(sigma->0) =      -94.63123222
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3285: real time    8.3563
    SETDIJ:  cpu time    0.1902: real time    0.1907
    TRIAL :  cpu time   66.3843: real time   66.7755
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9527: real time    0.9551
    --------------------------------------------
      LOOP:  cpu time   75.8605: real time   76.2824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4829099E-07  (-0.3724397E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76445286
  -exchange      EXHF   =        88.48730485
  -V(xc)+E(xc)   XCENC  =       114.18793675
  PAW double counting   =      3715.22590825    -3724.73265656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47001445
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123217 eV

  energy without entropy =      -94.63123217  energy(sigma->0) =      -94.63123217
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2774: real time    8.3436
    SETDIJ:  cpu time    0.2037: real time    0.2042
    TRIAL :  cpu time   66.2474: real time   66.6856
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9547
    --------------------------------------------
      LOOP:  cpu time   75.6843: real time   76.1916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2814468E-06  (-0.3376486E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76490759
  -exchange      EXHF   =        88.48731888
  -V(xc)+E(xc)   XCENC  =       114.18800341
  PAW double counting   =      3715.22649455    -3724.73324392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46963962
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3207: real time    8.3410
    SETDIJ:  cpu time    0.2079: real time    0.2084
    TRIAL :  cpu time   66.7738: real time   66.9456
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9496: real time    0.9520
    --------------------------------------------
      LOOP:  cpu time   76.2587: real time   76.4539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1469239E-06  (-0.2977358E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76460715
  -exchange      EXHF   =        88.48730918
  -V(xc)+E(xc)   XCENC  =       114.18794997
  PAW double counting   =      3715.22618141    -3724.73292992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46987764
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123230 eV

  energy without entropy =      -94.63123230  energy(sigma->0) =      -94.63123230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3143: real time    8.3429
    SETDIJ:  cpu time    0.2152: real time    0.2158
    TRIAL :  cpu time   66.5837: real time   66.9509
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9525: real time    0.9549
    --------------------------------------------
      LOOP:  cpu time   76.0719: real time   76.4705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7265771E-07  (-0.3572122E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035855 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76481970
  -exchange      EXHF   =        88.48731544
  -V(xc)+E(xc)   XCENC  =       114.18799348
  PAW double counting   =      3715.22639560    -3724.73314476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46971428
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123238 eV

  energy without entropy =      -94.63123238  energy(sigma->0) =      -94.63123238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3154: real time    8.3444
    SETDIJ:  cpu time    0.2207: real time    0.2212
    TRIAL :  cpu time   66.3718: real time   66.8039
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9515: real time    0.9538
    --------------------------------------------
      LOOP:  cpu time   75.8639: real time   76.3277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4258304E-06  (-0.3822806E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035863 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76442062
  -exchange      EXHF   =        88.48730415
  -V(xc)+E(xc)   XCENC  =       114.18793993
  PAW double counting   =      3715.22595548    -3724.73270337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47004937
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123195 eV

  energy without entropy =      -94.63123195  energy(sigma->0) =      -94.63123195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3205: real time    8.3409
    SETDIJ:  cpu time    0.2104: real time    0.2109
    TRIAL :  cpu time   66.6961: real time   66.8625
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.1859: real time   76.3757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6678329E-07  (-0.3194673E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76504122
  -exchange      EXHF   =        88.48732264
  -V(xc)+E(xc)   XCENC  =       114.18800626
  PAW double counting   =      3715.22667089    -3724.73342075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46951168
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123202 eV

  energy without entropy =      -94.63123202  energy(sigma->0) =      -94.63123202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3282: real time    8.3519
    SETDIJ:  cpu time    0.1991: real time    0.1996
    TRIAL :  cpu time   66.4840: real time   66.8573
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   75.9680: real time   76.3680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1439980E-06  (-0.3230714E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76457198
  -exchange      EXHF   =        88.48730819
  -V(xc)+E(xc)   XCENC  =       114.18794958
  PAW double counting   =      3715.22611793    -3724.73286634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46991109
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123187 eV

  energy without entropy =      -94.63123187  energy(sigma->0) =      -94.63123187
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3228: real time    8.3517
    SETDIJ:  cpu time    0.1928: real time    0.1933
    TRIAL :  cpu time   66.5417: real time   66.8829
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9522: real time    0.9545
    --------------------------------------------
      LOOP:  cpu time   76.0127: real time   76.3856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5597021E-06  (-0.3638255E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76476790
  -exchange      EXHF   =        88.48731374
  -V(xc)+E(xc)   XCENC  =       114.18799387
  PAW double counting   =      3715.22645614    -3724.73320485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46976527
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3727: real time    8.3930
    SETDIJ:  cpu time    0.1578: real time    0.1583
    TRIAL :  cpu time   66.7023: real time   66.8695
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   76.1934: real time   76.3838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9708401E-07  (-0.3865732E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035863 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76451292
  -exchange      EXHF   =        88.48730740
  -V(xc)+E(xc)   XCENC  =       114.18793855
  PAW double counting   =      3715.22592573    -3724.73267425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46995869
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123234 eV

  energy without entropy =      -94.63123234  energy(sigma->0) =      -94.63123234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3235: real time    8.3439
    SETDIJ:  cpu time    0.2065: real time    0.2070
    TRIAL :  cpu time   66.7586: real time   67.1210
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9513: real time    0.9536
    --------------------------------------------
      LOOP:  cpu time   76.2430: real time   76.6287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7113613E-08  (-0.3592181E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035854 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76510997
  -exchange      EXHF   =        88.48732394
  -V(xc)+E(xc)   XCENC  =       114.18802420
  PAW double counting   =      3715.22683269    -3724.73358251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46946251
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123233 eV

  energy without entropy =      -94.63123233  energy(sigma->0) =      -94.63123233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3170: real time    8.3491
    SETDIJ:  cpu time    0.2060: real time    0.2066
    TRIAL :  cpu time   66.4960: real time   66.8483
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9554
    --------------------------------------------
      LOOP:  cpu time   75.9755: real time   76.3628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3207788E-07  (-0.3642019E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76421230
  -exchange      EXHF   =        88.48729812
  -V(xc)+E(xc)   XCENC  =       114.18792099
  PAW double counting   =      3715.22563075    -3724.73237820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47023351
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123230 eV

  energy without entropy =      -94.63123230  energy(sigma->0) =      -94.63123230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3335: real time    8.3540
    SETDIJ:  cpu time    0.1973: real time    0.1978
    TRIAL :  cpu time   66.5844: real time   66.7509
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9522: real time    0.9546
    --------------------------------------------
      LOOP:  cpu time   76.0712: real time   76.2610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2015363E-06  (-0.2973897E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76499955
  -exchange      EXHF   =        88.48732097
  -V(xc)+E(xc)   XCENC  =       114.18800489
  PAW double counting   =      3715.22665850    -3724.73340804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46955111
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3312: real time    8.3515
    SETDIJ:  cpu time    0.2062: real time    0.2067
    TRIAL :  cpu time   66.8075: real time   67.0511
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9516: real time    0.9539
    --------------------------------------------
      LOOP:  cpu time   76.3011: real time   76.5678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4909571E-06  (-0.3042137E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76461613
  -exchange      EXHF   =        88.48730980
  -V(xc)+E(xc)   XCENC  =       114.18796578
  PAW double counting   =      3715.22611715    -3724.73286586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46988557
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123299 eV

  energy without entropy =      -94.63123299  energy(sigma->0) =      -94.63123299
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3297: real time    8.3499
    SETDIJ:  cpu time    0.2047: real time    0.2052
    TRIAL :  cpu time   66.3193: real time   66.8260
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9520: real time    0.9545
    --------------------------------------------
      LOOP:  cpu time   75.8107: real time   76.3406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7312487E-06  (-0.3503120E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035862 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76452995
  -exchange      EXHF   =        88.48730735
  -V(xc)+E(xc)   XCENC  =       114.18794883
  PAW double counting   =      3715.22608045    -3724.73282859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46995218
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123226 eV

  energy without entropy =      -94.63123226  energy(sigma->0) =      -94.63123226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3265: real time    8.3466
    SETDIJ:  cpu time    0.2125: real time    0.2130
    TRIAL :  cpu time   66.6625: real time   66.8290
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.1599: real time   76.3495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1319790E-06  (-0.3140811E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76507701
  -exchange      EXHF   =        88.48732304
  -V(xc)+E(xc)   XCENC  =       114.18800407
  PAW double counting   =      3715.22678790    -3724.73353755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46947442
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123213 eV

  energy without entropy =      -94.63123213  energy(sigma->0) =      -94.63123213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3274: real time    8.3479
    SETDIJ:  cpu time    0.2013: real time    0.2018
    TRIAL :  cpu time   66.8018: real time   66.9995
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9471: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   76.2808: real time   76.5101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2568268E-06  (-0.3191015E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76459640
  -exchange      EXHF   =        88.48730965
  -V(xc)+E(xc)   XCENC  =       114.18794395
  PAW double counting   =      3715.22608229    -3724.73283096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46988276
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123238 eV

  energy without entropy =      -94.63123238  energy(sigma->0) =      -94.63123238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3272: real time    8.3475
    SETDIJ:  cpu time    0.2035: real time    0.2041
    TRIAL :  cpu time   66.3996: real time   66.7707
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9530: real time    0.9555
    --------------------------------------------
      LOOP:  cpu time   75.8876: real time   76.2820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6656546E-07  (-0.3293741E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473861
  -exchange      EXHF   =        88.48731267
  -V(xc)+E(xc)   XCENC  =       114.18799925
  PAW double counting   =      3715.22654018    -3724.73328852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979926
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1886: real time    8.3505
    SETDIJ:  cpu time    0.1973: real time    0.1978
    TRIAL :  cpu time   66.5869: real time   66.7520
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9557
    --------------------------------------------
      LOOP:  cpu time   75.9293: real time   76.2593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1142052E-07  (-0.2773446E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467147
  -exchange      EXHF   =        88.48731226
  -V(xc)+E(xc)   XCENC  =       114.18794770
  PAW double counting   =      3715.22604359    -3724.73279291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981345
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3277: real time    8.3484
    SETDIJ:  cpu time    0.2013: real time    0.2018
    TRIAL :  cpu time   66.6257: real time   66.8210
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9516: real time    0.9539
    --------------------------------------------
      LOOP:  cpu time   76.1100: real time   76.3288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4884441E-08  (-0.2327797E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76487900
  -exchange      EXHF   =        88.48731710
  -V(xc)+E(xc)   XCENC  =       114.18799733
  PAW double counting   =      3715.22660947    -3724.73335845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46966072
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3870: real time    8.4156
    SETDIJ:  cpu time    0.1405: real time    0.1408
    TRIAL :  cpu time   66.4972: real time   66.8640
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   75.9846: real time   76.3828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5425227E-06  (-0.2342652E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76455315
  -exchange      EXHF   =        88.48730824
  -V(xc)+E(xc)   XCENC  =       114.18796925
  PAW double counting   =      3715.22605447    -3724.73280294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46994961
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123189 eV

  energy without entropy =      -94.63123189  energy(sigma->0) =      -94.63123189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3151: real time    8.3430
    SETDIJ:  cpu time    0.2089: real time    0.2094
    TRIAL :  cpu time   66.6644: real time   67.0058
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9555
    --------------------------------------------
      LOOP:  cpu time   76.1441: real time   76.5163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4419694E-06  (-0.2274452E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76462319
  -exchange      EXHF   =        88.48731021
  -V(xc)+E(xc)   XCENC  =       114.18794663
  PAW double counting   =      3715.22609370    -3724.73284246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985906
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123233 eV

  energy without entropy =      -94.63123233  energy(sigma->0) =      -94.63123233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3269: real time    8.3471
    SETDIJ:  cpu time    0.1970: real time    0.1975
    TRIAL :  cpu time   66.6638: real time   66.9016
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.1448: real time   76.4058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1500412E-06  (-0.2456512E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76501583
  -exchange      EXHF   =        88.48732031
  -V(xc)+E(xc)   XCENC  =       114.18801051
  PAW double counting   =      3715.22683591    -3724.73358515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46954008
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123248 eV

  energy without entropy =      -94.63123248  energy(sigma->0) =      -94.63123248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3098: real time    8.3398
    SETDIJ:  cpu time    0.2108: real time    0.2113
    TRIAL :  cpu time   66.4881: real time   66.8552
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9547
    --------------------------------------------
      LOOP:  cpu time   75.9651: real time   76.3651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3821833E-07  (-0.2304966E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76453784
  -exchange      EXHF   =        88.48730849
  -V(xc)+E(xc)   XCENC  =       114.18794438
  PAW double counting   =      3715.22589789    -3724.73264651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46994076
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3139: real time    8.3419
    SETDIJ:  cpu time    0.2165: real time    0.2170
    TRIAL :  cpu time   66.4428: real time   66.7871
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9515: real time    0.9539
    --------------------------------------------
      LOOP:  cpu time   75.9278: real time   76.3030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4541876E-06  (-0.1842583E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76476847
  -exchange      EXHF   =        88.48731391
  -V(xc)+E(xc)   XCENC  =       114.18798992
  PAW double counting   =      3715.22640540    -3724.73315417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46976050
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123207 eV

  energy without entropy =      -94.63123207  energy(sigma->0) =      -94.63123207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3222: real time    8.3427
    SETDIJ:  cpu time    0.2140: real time    0.2145
    TRIAL :  cpu time   66.8091: real time   66.9841
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9527: real time    0.9552
    --------------------------------------------
      LOOP:  cpu time   76.3020: real time   76.5004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2465017E-06  (-0.1812747E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464685
  -exchange      EXHF   =        88.48731091
  -V(xc)+E(xc)   XCENC  =       114.18795354
  PAW double counting   =      3715.22618004    -3724.73292873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984307
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123231 eV

  energy without entropy =      -94.63123231  energy(sigma->0) =      -94.63123231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3187: real time    8.3474
    SETDIJ:  cpu time    0.2062: real time    0.2067
    TRIAL :  cpu time   66.2469: real time   66.6923
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   75.7291: real time   76.2060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4338017E-07  (-0.2038143E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76490759
  -exchange      EXHF   =        88.48731826
  -V(xc)+E(xc)   XCENC  =       114.18801332
  PAW double counting   =      3715.22652993    -3724.73327924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46964889
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123236 eV

  energy without entropy =      -94.63123236  energy(sigma->0) =      -94.63123236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3209: real time    8.3515
    SETDIJ:  cpu time    0.1985: real time    0.1990
    TRIAL :  cpu time   66.3777: real time   66.7345
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   75.8575: real time   76.2477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1699086E-06  (-0.2190176E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76438633
  -exchange      EXHF   =        88.48730338
  -V(xc)+E(xc)   XCENC  =       114.18790912
  PAW double counting   =      3715.22579064    -3724.73253877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47005241
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123253 eV

  energy without entropy =      -94.63123253  energy(sigma->0) =      -94.63123253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3270: real time    8.3473
    SETDIJ:  cpu time    0.2050: real time    0.2055
    TRIAL :  cpu time   66.6330: real time   66.7970
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9525: real time    0.9548
    --------------------------------------------
      LOOP:  cpu time   76.1189: real time   76.3060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2385100E-06  (-0.1971040E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76512740
  -exchange      EXHF   =        88.48732406
  -V(xc)+E(xc)   XCENC  =       114.18803251
  PAW double counting   =      3715.22694860    -3724.73369812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46945378
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123229 eV

  energy without entropy =      -94.63123229  energy(sigma->0) =      -94.63123229
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3365: real time    8.3603
    SETDIJ:  cpu time    0.1947: real time    0.1952
    TRIAL :  cpu time   66.5549: real time   66.9239
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9559
    --------------------------------------------
      LOOP:  cpu time   76.0435: real time   76.4389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3047453E-06  (-0.2022730E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76445775
  -exchange      EXHF   =        88.48730586
  -V(xc)+E(xc)   XCENC  =       114.18792628
  PAW double counting   =      3715.22580189    -3724.73255030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47000042
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123259 eV

  energy without entropy =      -94.63123259  energy(sigma->0) =      -94.63123259
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3235: real time    8.3530
    SETDIJ:  cpu time    0.1992: real time    0.1997
    TRIAL :  cpu time   66.3574: real time   66.7361
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9519: real time    0.9543
    --------------------------------------------
      LOOP:  cpu time   75.8350: real time   76.2460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5906013E-06  (-0.1805881E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76481565
  -exchange      EXHF   =        88.48731514
  -V(xc)+E(xc)   XCENC  =       114.18800528
  PAW double counting   =      3715.22653802    -3724.73328677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46972985
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123200 eV

  energy without entropy =      -94.63123200  energy(sigma->0) =      -94.63123200
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3205: real time    8.3924
    SETDIJ:  cpu time    0.1703: real time    0.1707
    TRIAL :  cpu time   66.6033: real time   66.7677
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.0530: real time   76.2923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4301246E-06  (-0.1670242E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76462577
  -exchange      EXHF   =        88.48731033
  -V(xc)+E(xc)   XCENC  =       114.18793278
  PAW double counting   =      3715.22605565    -3724.73280456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984271
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3220: real time    8.3422
    SETDIJ:  cpu time    0.2016: real time    0.2020
    TRIAL :  cpu time   66.7788: real time   66.9473
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.2614: real time   76.4529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2903653E-06  (-0.1877766E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76497084
  -exchange      EXHF   =        88.48732004
  -V(xc)+E(xc)   XCENC  =       114.18802878
  PAW double counting   =      3715.22670814    -3724.73345736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46960274
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123214 eV

  energy without entropy =      -94.63123214  energy(sigma->0) =      -94.63123214
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3269: real time    8.3472
    SETDIJ:  cpu time    0.2043: real time    0.2049
    TRIAL :  cpu time   66.6909: real time   66.8781
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9518: real time    0.9541
    --------------------------------------------
      LOOP:  cpu time   76.1749: real time   76.3851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2789611E-06  (-0.1885664E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76440210
  -exchange      EXHF   =        88.48730383
  -V(xc)+E(xc)   XCENC  =       114.18790788
  PAW double counting   =      3715.22575776    -3724.73250607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47003556
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123242 eV

  energy without entropy =      -94.63123242  energy(sigma->0) =      -94.63123242
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3179: real time    8.3455
    SETDIJ:  cpu time    0.1958: real time    0.1963
    TRIAL :  cpu time   66.4973: real time   66.8635
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9551
    --------------------------------------------
      LOOP:  cpu time   75.9685: real time   76.3650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1843882E-06  (-0.1659282E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76500930
  -exchange      EXHF   =        88.48732125
  -V(xc)+E(xc)   XCENC  =       114.18804063
  PAW double counting   =      3715.22680758    -3724.73355675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46957750
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123224 eV

  energy without entropy =      -94.63123224  energy(sigma->0) =      -94.63123224
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3151: real time    8.3427
    SETDIJ:  cpu time    0.2081: real time    0.2086
    TRIAL :  cpu time   66.5404: real time   66.9150
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9524: real time    0.9548
    --------------------------------------------
      LOOP:  cpu time   76.0190: real time   76.4241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2766606E-06  (-0.1793083E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035862 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76432158
  -exchange      EXHF   =        88.48730141
  -V(xc)+E(xc)   XCENC  =       114.18788741
  PAW double counting   =      3715.22562880    -3724.73237705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47009279
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123196 eV

  energy without entropy =      -94.63123196  energy(sigma->0) =      -94.63123196
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3296: real time    8.3499
    SETDIJ:  cpu time    0.2094: real time    0.2099
    TRIAL :  cpu time   66.6845: real time   66.8532
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9521: real time    0.9545
    --------------------------------------------
      LOOP:  cpu time   76.1788: real time   76.3707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5679171E-06  (-0.1913797E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76525013
  -exchange      EXHF   =        88.48732785
  -V(xc)+E(xc)   XCENC  =       114.18805355
  PAW double counting   =      3715.22711029    -3724.73386016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46935577
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123253 eV

  energy without entropy =      -94.63123253  energy(sigma->0) =      -94.63123253
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3155: real time    8.3437
    SETDIJ:  cpu time    0.2124: real time    0.2129
    TRIAL :  cpu time   66.4995: real time   66.8616
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9546
    --------------------------------------------
      LOOP:  cpu time   75.9835: real time   76.3767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4056201E-06  (-0.1751873E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76432321
  -exchange      EXHF   =        88.48730125
  -V(xc)+E(xc)   XCENC  =       114.18791005
  PAW double counting   =      3715.22570873    -3724.73245668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47011412
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123212 eV

  energy without entropy =      -94.63123212  energy(sigma->0) =      -94.63123212
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3198: real time    8.3482
    SETDIJ:  cpu time    0.2032: real time    0.2037
    TRIAL :  cpu time   66.3697: real time   66.7079
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9554
    --------------------------------------------
      LOOP:  cpu time   75.8497: real time   76.2190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1864655E-06  (-0.1813541E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76493511
  -exchange      EXHF   =        88.48731909
  -V(xc)+E(xc)   XCENC  =       114.18799946
  PAW double counting   =      3715.22662787    -3724.73337710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46960799
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123194 eV

  energy without entropy =      -94.63123194  energy(sigma->0) =      -94.63123194
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3261: real time    8.3464
    SETDIJ:  cpu time    0.2068: real time    0.2073
    TRIAL :  cpu time   66.6040: real time   66.7674
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9547
    --------------------------------------------
      LOOP:  cpu time   76.0947: real time   76.2812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3215637E-06  (-0.1975710E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473993
  -exchange      EXHF   =        88.48731373
  -V(xc)+E(xc)   XCENC  =       114.18796030
  PAW double counting   =      3715.22627059    -3724.73301961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46975918
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123226 eV

  energy without entropy =      -94.63123226  energy(sigma->0) =      -94.63123226
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3270: real time    8.3508
    SETDIJ:  cpu time    0.2067: real time    0.2072
    TRIAL :  cpu time   66.3579: real time   66.7308
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   75.8501: real time   76.2498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5917846E-06  (-0.1915800E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76485869
  -exchange      EXHF   =        88.48731657
  -V(xc)+E(xc)   XCENC  =       114.18799200
  PAW double counting   =      3715.22654434    -3724.73329333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46967440
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123167 eV

  energy without entropy =      -94.63123167  energy(sigma->0) =      -94.63123167
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3139: real time    8.3427
    SETDIJ:  cpu time    0.2165: real time    0.2170
    TRIAL :  cpu time   66.3874: real time   66.7227
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9506: real time    0.9530
    --------------------------------------------
      LOOP:  cpu time   75.8713: real time   76.2382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7015815E-06  (-0.1980791E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76459479
  -exchange      EXHF   =        88.48730875
  -V(xc)+E(xc)   XCENC  =       114.18796503
  PAW double counting   =      3715.22619942    -3724.73294786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46990476
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123237 eV

  energy without entropy =      -94.63123237  energy(sigma->0) =      -94.63123237
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3775: real time    8.3977
    SETDIJ:  cpu time    0.1609: real time    0.1613
    TRIAL :  cpu time   66.5978: real time   66.7618
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.0956: real time   76.2827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6092569E-07  (-0.2129758E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464226
  -exchange      EXHF   =        88.48731079
  -V(xc)+E(xc)   XCENC  =       114.18797712
  PAW double counting   =      3715.22612695    -3724.73287568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46987106
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123231 eV

  energy without entropy =      -94.63123231  energy(sigma->0) =      -94.63123231
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3263: real time    8.3465
    SETDIJ:  cpu time    0.2106: real time    0.2111
    TRIAL :  cpu time   66.5192: real time   66.8777
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.0135: real time   76.3951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1190310E-06  (-0.2099333E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465591
  -exchange      EXHF   =        88.48731140
  -V(xc)+E(xc)   XCENC  =       114.18794023
  PAW double counting   =      3715.22612722    -3724.73287612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982109
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3218: real time    8.3421
    SETDIJ:  cpu time    0.1936: real time    0.2023
    TRIAL :  cpu time   66.5526: real time   66.9018
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9521: real time    0.9545
    --------------------------------------------
      LOOP:  cpu time   76.0226: real time   76.4033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390708E-06  (-0.2157272E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76501672
  -exchange      EXHF   =        88.48732086
  -V(xc)+E(xc)   XCENC  =       114.18802355
  PAW double counting   =      3715.22684856    -3724.73359773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46955293
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123257 eV

  energy without entropy =      -94.63123257  energy(sigma->0) =      -94.63123257
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3236: real time    8.3437
    SETDIJ:  cpu time    0.2047: real time    0.2051
    TRIAL :  cpu time   66.6804: real time   66.8440
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9527: real time    0.9550
    --------------------------------------------
      LOOP:  cpu time   76.1655: real time   76.3520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4224403E-06  (-0.2067352E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76446520
  -exchange      EXHF   =        88.48730608
  -V(xc)+E(xc)   XCENC  =       114.18789881
  PAW double counting   =      3715.22578573    -3724.73253431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46996510
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123214 eV

  energy without entropy =      -94.63123214  energy(sigma->0) =      -94.63123214
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3240: real time    8.3442
    SETDIJ:  cpu time    0.2097: real time    0.2102
    TRIAL :  cpu time   66.6092: real time   66.8211
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9484: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   76.0945: real time   76.3381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3387672E-06  (-0.2313112E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76516580
  -exchange      EXHF   =        88.48732517
  -V(xc)+E(xc)   XCENC  =       114.18805994
  PAW double counting   =      3715.22709925    -3724.73384860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46944429
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123248 eV

  energy without entropy =      -94.63123248  energy(sigma->0) =      -94.63123248
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3309: real time    8.3513
    SETDIJ:  cpu time    0.2002: real time    0.2007
    TRIAL :  cpu time   66.3936: real time   66.8946
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   75.8827: real time   76.4069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4175754E-06  (-0.2084312E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76426342
  -exchange      EXHF   =        88.48729964
  -V(xc)+E(xc)   XCENC  =       114.18790534
  PAW double counting   =      3715.22559958    -3724.73234758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47016746
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123206 eV

  energy without entropy =      -94.63123206  energy(sigma->0) =      -94.63123206
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3254: real time    8.3458
    SETDIJ:  cpu time    0.1999: real time    0.2003
    TRIAL :  cpu time   66.5304: real time   66.7038
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9548
    --------------------------------------------
      LOOP:  cpu time   76.0107: real time   76.2075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5881657E-07  (-0.1609571E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76487622
  -exchange      EXHF   =        88.48731770
  -V(xc)+E(xc)   XCENC  =       114.18800065
  PAW double counting   =      3715.22646645    -3724.73321580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46966664
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123201 eV

  energy without entropy =      -94.63123201  energy(sigma->0) =      -94.63123201
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3268: real time    8.3490
    SETDIJ:  cpu time    0.1957: real time    0.1962
    TRIAL :  cpu time   66.6360: real time   66.8419
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9557
    --------------------------------------------
      LOOP:  cpu time   76.1161: real time   76.3471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2837619E-06  (-0.1657713E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76462751
  -exchange      EXHF   =        88.48730995
  -V(xc)+E(xc)   XCENC  =       114.18795530
  PAW double counting   =      3715.22624204    -3724.73299052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46986339
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123229 eV

  energy without entropy =      -94.63123229  energy(sigma->0) =      -94.63123229
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3129: real time    8.3429
    SETDIJ:  cpu time    0.2006: real time    0.2011
    TRIAL :  cpu time   67.3574: real time   69.2560
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9530: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   76.8264: real time   78.7578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1023332E-06  (-0.1786166E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76492750
  -exchange      EXHF   =        88.48731871
  -V(xc)+E(xc)   XCENC  =       114.18799775
  PAW double counting   =      3715.22654317    -3724.73329257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46961380
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123239 eV

  energy without entropy =      -94.63123239  energy(sigma->0) =      -94.63123239
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1912: real time    8.3526
    SETDIJ:  cpu time    0.1962: real time    0.1966
    TRIAL :  cpu time   66.6569: real time   66.8200
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9556
    --------------------------------------------
      LOOP:  cpu time   76.0018: real time   76.3291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6210257E-07  (-0.1897892E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76454668
  -exchange      EXHF   =        88.48730793
  -V(xc)+E(xc)   XCENC  =       114.18793697
  PAW double counting   =      3715.22605968    -3724.73280801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46992407
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123233 eV

  energy without entropy =      -94.63123233  energy(sigma->0) =      -94.63123233
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3348: real time    8.3550
    SETDIJ:  cpu time    0.1910: real time    0.1914
    TRIAL :  cpu time   66.7991: real time   67.0638
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9508: real time    0.9531
    --------------------------------------------
      LOOP:  cpu time   76.2790: real time   76.5666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3077844E-06  (-0.1778789E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76493359
  -exchange      EXHF   =        88.48731848
  -V(xc)+E(xc)   XCENC  =       114.18800393
  PAW double counting   =      3715.22666022    -3724.73340935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46961355
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123202 eV

  energy without entropy =      -94.63123202  energy(sigma->0) =      -94.63123202
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3236: real time    8.3439
    SETDIJ:  cpu time    0.2062: real time    0.2067
    TRIAL :  cpu time   66.4472: real time   66.8154
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9555
    --------------------------------------------
      LOOP:  cpu time   75.9347: real time   76.3260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1941230E-06  (-0.1771132E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470633
  -exchange      EXHF   =        88.48731251
  -V(xc)+E(xc)   XCENC  =       114.18793838
  PAW double counting   =      3715.22619872    -3724.73294767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46976968
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123222 eV

  energy without entropy =      -94.63123222  energy(sigma->0) =      -94.63123222
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3180: real time    8.3457
    SETDIJ:  cpu time    0.2028: real time    0.2033
    TRIAL :  cpu time   66.6494: real time   66.9636
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9551
    --------------------------------------------
      LOOP:  cpu time   76.1276: real time   76.4722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2545221E-08  (-0.1746940E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76491921
  -exchange      EXHF   =        88.48731823
  -V(xc)+E(xc)   XCENC  =       114.18803044
  PAW double counting   =      3715.22668055    -3724.73342957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46965450
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123222 eV

  energy without entropy =      -94.63123222  energy(sigma->0) =      -94.63123222
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3265: real time    8.3467
    SETDIJ:  cpu time    0.2020: real time    0.2025
    TRIAL :  cpu time   66.5120: real time   66.6919
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9470: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   75.9907: real time   76.2019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3509713E-06  (-0.1818280E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76435788
  -exchange      EXHF   =        88.48730242
  -V(xc)+E(xc)   XCENC  =       114.18789639
  PAW double counting   =      3715.22570977    -3724.73245806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47006706
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123257 eV

  energy without entropy =      -94.63123257  energy(sigma->0) =      -94.63123257
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3252: real time    8.3455
    SETDIJ:  cpu time    0.1935: real time    0.1945
    TRIAL :  cpu time   66.3946: real time   66.7699
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9521: real time    0.9545
    --------------------------------------------
      LOOP:  cpu time   75.8670: real time   76.2660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2335332E-06  (-0.1796307E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76509159
  -exchange      EXHF   =        88.48732325
  -V(xc)+E(xc)   XCENC  =       114.18803367
  PAW double counting   =      3715.22692480    -3724.73367424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46949006
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123234 eV

  energy without entropy =      -94.63123234  energy(sigma->0) =      -94.63123234
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3330: real time    8.3619
    SETDIJ:  cpu time    0.1655: real time    0.1659
    TRIAL :  cpu time   66.6577: real time   66.9841
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9554
    --------------------------------------------
      LOOP:  cpu time   76.1315: real time   76.4895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2229963E-06  (-0.1588840E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76450615
  -exchange      EXHF   =        88.48730676
  -V(xc)+E(xc)   XCENC  =       114.18793687
  PAW double counting   =      3715.22593962    -3724.73268813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46996337
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123256 eV

  energy without entropy =      -94.63123256  energy(sigma->0) =      -94.63123256
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4256: real time    8.4461
    SETDIJ:  cpu time    0.1024: real time    0.1026
    TRIAL :  cpu time   66.6172: real time   66.7821
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.1024: real time   76.2904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3421278E-06  (-0.1336134E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76482505
  -exchange      EXHF   =        88.48731588
  -V(xc)+E(xc)   XCENC  =       114.18796703
  PAW double counting   =      3715.22645228    -3724.73320139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46968281
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123222 eV

  energy without entropy =      -94.63123222  energy(sigma->0) =      -94.63123222
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3273: real time    8.3477
    SETDIJ:  cpu time    0.1973: real time    0.1978
    TRIAL :  cpu time   66.8321: real time   66.9975
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.3140: real time   76.5026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4406998E-06  (-0.1786711E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76489638
  -exchange      EXHF   =        88.48731776
  -V(xc)+E(xc)   XCENC  =       114.18802272
  PAW double counting   =      3715.22661591    -3724.73336497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46966954
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123266 eV

  energy without entropy =      -94.63123266  energy(sigma->0) =      -94.63123266
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3242: real time    8.3450
    SETDIJ:  cpu time    0.2029: real time    0.2034
    TRIAL :  cpu time   66.7744: real time   66.9459
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9520: real time    0.9543
    --------------------------------------------
      LOOP:  cpu time   76.2563: real time   76.4513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1201072E-05  (-0.1864079E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035862 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76431921
  -exchange      EXHF   =        88.48730121
  -V(xc)+E(xc)   XCENC  =       114.18789235
  PAW double counting   =      3715.22569542    -3724.73244349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47009958
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123146 eV

  energy without entropy =      -94.63123146  energy(sigma->0) =      -94.63123146
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3264: real time    8.3467
    SETDIJ:  cpu time    0.2013: real time    0.2018
    TRIAL :  cpu time   66.9041: real time   67.0721
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9546
    --------------------------------------------
      LOOP:  cpu time   76.3880: real time   76.5791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395637E-05  (-0.1850197E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76520210
  -exchange      EXHF   =        88.48732651
  -V(xc)+E(xc)   XCENC  =       114.18804994
  PAW double counting   =      3715.22701988    -3724.73376968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46939925
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123285 eV

  energy without entropy =      -94.63123285  energy(sigma->0) =      -94.63123285
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3299: real time    8.3511
    SETDIJ:  cpu time    0.3058: real time    0.3067
    TRIAL :  cpu time   66.6162: real time   66.7831
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.2096: real time   76.4010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2013799E-06  (-0.1638013E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76434234
  -exchange      EXHF   =        88.48730250
  -V(xc)+E(xc)   XCENC  =       114.18790459
  PAW double counting   =      3715.22569484    -3724.73244295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47009113
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123265 eV

  energy without entropy =      -94.63123265  energy(sigma->0) =      -94.63123265
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3238: real time    8.3440
    SETDIJ:  cpu time    0.2081: real time    0.2086
    TRIAL :  cpu time   66.8958: real time   67.0678
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.3850: real time   76.5800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5023762E-06  (-0.1290256E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76498617
  -exchange      EXHF   =        88.48732043
  -V(xc)+E(xc)   XCENC  =       114.18801453
  PAW double counting   =      3715.22671274    -3724.73346203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46957349
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123215 eV

  energy without entropy =      -94.63123215  energy(sigma->0) =      -94.63123215
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3263: real time    8.3470
    SETDIJ:  cpu time    0.2051: real time    0.2056
    TRIAL :  cpu time   66.6617: real time   66.8345
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.1505: real time   76.3469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2321431E-06  (-0.1784972E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468674
  -exchange      EXHF   =        88.48731142
  -V(xc)+E(xc)   XCENC  =       114.18797465
  PAW double counting   =      3715.22626062    -3724.73300935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982482
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123238 eV

  energy without entropy =      -94.63123238  energy(sigma->0) =      -94.63123238
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3218: real time    8.3420
    SETDIJ:  cpu time    0.2112: real time    0.2117
    TRIAL :  cpu time   66.9825: real time   67.1544
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.4715: real time   76.6664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5590482E-06  (-0.1864441E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76449839
  -exchange      EXHF   =        88.48730654
  -V(xc)+E(xc)   XCENC  =       114.18793928
  PAW double counting   =      3715.22596911    -3724.73271745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46997275
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123182 eV

  energy without entropy =      -94.63123182  energy(sigma->0) =      -94.63123182
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3297: real time    8.3504
    SETDIJ:  cpu time    0.2008: real time    0.2013
    TRIAL :  cpu time   66.7862: real time   66.9548
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.2728: real time   76.4651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6008954E-06  (-0.1583129E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76491389
  -exchange      EXHF   =        88.48731848
  -V(xc)+E(xc)   XCENC  =       114.18801465
  PAW double counting   =      3715.22659957    -3724.73334877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46964430
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123242 eV

  energy without entropy =      -94.63123242  energy(sigma->0) =      -94.63123242
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3283: real time    8.3489
    SETDIJ:  cpu time    0.2011: real time    0.2015
    TRIAL :  cpu time   66.9354: real time   67.1050
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.4226: real time   76.6155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2672386E-06  (-0.1730513E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76458810
  -exchange      EXHF   =        88.48730925
  -V(xc)+E(xc)   XCENC  =       114.18794116
  PAW double counting   =      3715.22597280    -3724.73272160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46988750
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123215 eV

  energy without entropy =      -94.63123215  energy(sigma->0) =      -94.63123215
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3308: real time    8.3509
    SETDIJ:  cpu time    0.2036: real time    0.2041
    TRIAL :  cpu time   66.8097: real time   66.9771
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9522: real time    0.9545
    --------------------------------------------
      LOOP:  cpu time   76.2981: real time   76.4884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1533458E-06  (-0.1390783E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76476726
  -exchange      EXHF   =        88.48731412
  -V(xc)+E(xc)   XCENC  =       114.18797863
  PAW double counting   =      3715.22641881    -3724.73316754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46975091
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123231 eV

  energy without entropy =      -94.63123231  energy(sigma->0) =      -94.63123231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3236: real time    8.3438
    SETDIJ:  cpu time    0.2508: real time    0.2514
    TRIAL :  cpu time   66.7247: real time   66.8913
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9556
    --------------------------------------------
      LOOP:  cpu time   76.2567: real time   76.4465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2789902E-06  (-0.1498472E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76481344
  -exchange      EXHF   =        88.48731511
  -V(xc)+E(xc)   XCENC  =       114.18799833
  PAW double counting   =      3715.22646800    -3724.73321688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46972556
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123259 eV

  energy without entropy =      -94.63123259  energy(sigma->0) =      -94.63123259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3234: real time    8.3439
    SETDIJ:  cpu time    0.2040: real time    0.2045
    TRIAL :  cpu time   66.9064: real time   67.0711
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.3915: real time   76.5796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2240913E-06  (-0.1921728E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76458206
  -exchange      EXHF   =        88.48730917
  -V(xc)+E(xc)   XCENC  =       114.18793582
  PAW double counting   =      3715.22592650    -3724.73267535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46988829
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123236 eV

  energy without entropy =      -94.63123236  energy(sigma->0) =      -94.63123236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3280: real time    8.3484
    SETDIJ:  cpu time    0.2025: real time    0.2030
    TRIAL :  cpu time   66.8342: real time   66.9996
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9527: real time    0.9551
    --------------------------------------------
      LOOP:  cpu time   76.3197: real time   76.5084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3848027E-07  (-0.1832515E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76481786
  -exchange      EXHF   =        88.48731513
  -V(xc)+E(xc)   XCENC  =       114.18799170
  PAW double counting   =      3715.22656663    -3724.73331528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46971449
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123232 eV

  energy without entropy =      -94.63123232  energy(sigma->0) =      -94.63123232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3295: real time    8.3497
    SETDIJ:  cpu time    0.2063: real time    0.2068
    TRIAL :  cpu time   66.9024: real time   67.0669
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0860: real time    1.0890
    --------------------------------------------
      LOOP:  cpu time   76.5282: real time   76.7163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2950183E-06  (-0.1765476E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76477096
  -exchange      EXHF   =        88.48731470
  -V(xc)+E(xc)   XCENC  =       114.18799267
  PAW double counting   =      3715.22627345    -3724.73302255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46976178
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123262 eV

  energy without entropy =      -94.63123262  energy(sigma->0) =      -94.63123262
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3300: real time    8.3503
    SETDIJ:  cpu time    0.1998: real time    0.2002
    TRIAL :  cpu time   66.6076: real time   66.7716
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.0947: real time   76.2818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4934150E-06  (-0.1533601E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76444306
  -exchange      EXHF   =        88.48730474
  -V(xc)+E(xc)   XCENC  =       114.18791952
  PAW double counting   =      3715.22591496    -3724.73266315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47000697
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123213 eV

  energy without entropy =      -94.63123213  energy(sigma->0) =      -94.63123213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3291: real time    8.3493
    SETDIJ:  cpu time    0.2021: real time    0.2026
    TRIAL :  cpu time   66.8165: real time   66.9813
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.3048: real time   76.4928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3287096E-07  (-0.1564409E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76503152
  -exchange      EXHF   =        88.48732130
  -V(xc)+E(xc)   XCENC  =       114.18802900
  PAW double counting   =      3715.22679958    -3724.73354893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46954343
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123216 eV

  energy without entropy =      -94.63123216  energy(sigma->0) =      -94.63123216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3314: real time    8.3515
    SETDIJ:  cpu time    0.1966: real time    0.1971
    TRIAL :  cpu time   66.7561: real time   66.9200
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.2406: real time   76.4275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2758165E-06  (-0.1406070E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76453817
  -exchange      EXHF   =        88.48730799
  -V(xc)+E(xc)   XCENC  =       114.18792837
  PAW double counting   =      3715.22590629    -3724.73265495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46992381
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3289: real time    8.3493
    SETDIJ:  cpu time    0.1978: real time    0.1982
    TRIAL :  cpu time   66.9489: real time   67.1142
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9517: real time    0.9540
    --------------------------------------------
      LOOP:  cpu time   76.4295: real time   76.6180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3831974E-07  (-0.1403577E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76479126
  -exchange      EXHF   =        88.48731471
  -V(xc)+E(xc)   XCENC  =       114.18798399
  PAW double counting   =      3715.22647100    -3724.73321973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46973301
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123247 eV

  energy without entropy =      -94.63123247  energy(sigma->0) =      -94.63123247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3247: real time    8.3450
    SETDIJ:  cpu time    0.2083: real time    0.2088
    TRIAL :  cpu time   66.7858: real time   66.9628
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.2779: real time   76.4780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2736401E-06  (-0.1713914E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76485079
  -exchange      EXHF   =        88.48731658
  -V(xc)+E(xc)   XCENC  =       114.18800327
  PAW double counting   =      3715.22646170    -3724.73321086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46969394
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123220 eV

  energy without entropy =      -94.63123220  energy(sigma->0) =      -94.63123220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3272: real time    8.3474
    SETDIJ:  cpu time    0.2097: real time    0.2102
    TRIAL :  cpu time   66.7840: real time   66.9488
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.2792: real time   76.4670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1544572E-06  (-0.1598232E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76448822
  -exchange      EXHF   =        88.48730610
  -V(xc)+E(xc)   XCENC  =       114.18793807
  PAW double counting   =      3715.22590010    -3724.73264855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46998168
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123235 eV

  energy without entropy =      -94.63123235  energy(sigma->0) =      -94.63123235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3288: real time    8.3491
    SETDIJ:  cpu time    0.2007: real time    0.2012
    TRIAL :  cpu time   66.7583: real time   66.9226
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9530: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   76.2439: real time   76.4313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2636421E-06  (-0.1354260E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76476827
  -exchange      EXHF   =        88.48731438
  -V(xc)+E(xc)   XCENC  =       114.18797968
  PAW double counting   =      3715.22636200    -3724.73311091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46975134
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123262 eV

  energy without entropy =      -94.63123262  energy(sigma->0) =      -94.63123262
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3274: real time    8.3476
    SETDIJ:  cpu time    0.2559: real time    0.2565
    TRIAL :  cpu time   66.8129: real time   66.9773
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9555
    --------------------------------------------
      LOOP:  cpu time   76.3523: real time   76.5399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2480638E-06  (-0.1242092E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76478582
  -exchange      EXHF   =        88.48731420
  -V(xc)+E(xc)   XCENC  =       114.18798273
  PAW double counting   =      3715.22642413    -3724.73317296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46973649
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123237 eV

  energy without entropy =      -94.63123237  energy(sigma->0) =      -94.63123237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time    8.3312: real time    8.3513
    SETDIJ:  cpu time    0.2025: real time    0.2030
    TRIAL :  cpu time   66.8157: real time   66.9938
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9519: real time    0.9543
    --------------------------------------------
      LOOP:  cpu time   76.3045: real time   76.5056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7414428E-07  (-0.1178872E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471856
  -exchange      EXHF   =        88.48731276
  -V(xc)+E(xc)   XCENC  =       114.18795064
  PAW double counting   =      3715.22621485    -3724.73296382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977016
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time    8.3801: real time    8.4009
    SETDIJ:  cpu time    0.1555: real time    0.1559
    TRIAL :  cpu time   66.6434: real time   66.8133
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.1362: real time   76.3296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7415110E-08  (-0.1523053E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76482735
  -exchange      EXHF   =        88.48731614
  -V(xc)+E(xc)   XCENC  =       114.18801819
  PAW double counting   =      3715.22646494    -3724.73321385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46973236
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time    8.3275: real time    8.3477
    SETDIJ:  cpu time    0.2085: real time    0.2090
    TRIAL :  cpu time   66.9156: real time   67.0907
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9530: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   76.4082: real time   76.6063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4117146E-07  (-0.1372010E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76443543
  -exchange      EXHF   =        88.48730428
  -V(xc)+E(xc)   XCENC  =       114.18791411
  PAW double counting   =      3715.22586233    -3724.73261055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47000897
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123240 eV

  energy without entropy =      -94.63123240  energy(sigma->0) =      -94.63123240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time    8.3262: real time    8.3471
    SETDIJ:  cpu time    0.2120: real time    0.2125
    TRIAL :  cpu time   67.0706: real time   67.2664
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9547
    --------------------------------------------
      LOOP:  cpu time   76.5638: real time   76.7834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4679769E-06  (-0.1289417E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76494566
  -exchange      EXHF   =        88.48731936
  -V(xc)+E(xc)   XCENC  =       114.18802140
  PAW double counting   =      3715.22662894    -3724.73337822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46962052
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123286 eV

  energy without entropy =      -94.63123286  energy(sigma->0) =      -94.63123286
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time    8.3394: real time    8.3596
    SETDIJ:  cpu time    0.1936: real time    0.1940
    TRIAL :  cpu time   66.7235: real time   66.8908
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.2140: real time   76.4043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3538298E-06  (-0.1209027E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76453300
  -exchange      EXHF   =        88.48730752
  -V(xc)+E(xc)   XCENC  =       114.18792564
  PAW double counting   =      3715.22596103    -3724.73270951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46992604
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123251 eV

  energy without entropy =      -94.63123251  energy(sigma->0) =      -94.63123251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time    8.3218: real time    8.3423
    SETDIJ:  cpu time    0.2104: real time    0.2109
    TRIAL :  cpu time   66.6796: real time   66.8491
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.1688: real time   76.3617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1806361E-06  (-0.1050937E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76492605
  -exchange      EXHF   =        88.48731868
  -V(xc)+E(xc)   XCENC  =       114.18800310
  PAW double counting   =      3715.22661117    -3724.73336038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46962068
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123233 eV

  energy without entropy =      -94.63123233  energy(sigma->0) =      -94.63123233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time    8.3236: real time    8.3520
    SETDIJ:  cpu time    0.1975: real time    0.1980
    TRIAL :  cpu time   66.3644: real time   66.7315
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9525: real time    0.9549
    --------------------------------------------
      LOOP:  cpu time   75.8405: real time   76.2387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4136336E-07  (-0.1169879E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469323
  -exchange      EXHF   =        88.48731202
  -V(xc)+E(xc)   XCENC  =       114.18796768
  PAW double counting   =      3715.22624470    -3724.73299346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981193
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123237 eV

  energy without entropy =      -94.63123237  energy(sigma->0) =      -94.63123237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time    8.3121: real time    8.3413
    SETDIJ:  cpu time    0.2100: real time    0.2105
    TRIAL :  cpu time   66.3710: real time   66.7507
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9554
    --------------------------------------------
      LOOP:  cpu time   75.8501: real time   76.2618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3457794E-06  (-0.1172702E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467823
  -exchange      EXHF   =        88.48731158
  -V(xc)+E(xc)   XCENC  =       114.18796733
  PAW double counting   =      3715.22623253    -3724.73298122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982656
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123272 eV

  energy without entropy =      -94.63123272  energy(sigma->0) =      -94.63123272
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time    8.3214: real time    8.3415
    SETDIJ:  cpu time    0.2067: real time    0.2072
    TRIAL :  cpu time   66.5262: real time   66.7326
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.0114: real time   76.2407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7522249E-07  (-0.1163124E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474788
  -exchange      EXHF   =        88.48731370
  -V(xc)+E(xc)   XCENC  =       114.18798771
  PAW double counting   =      3715.22633085    -3724.73307973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977913
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123264 eV

  energy without entropy =      -94.63123264  energy(sigma->0) =      -94.63123264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time    8.3252: real time    8.3456
    SETDIJ:  cpu time    0.2040: real time    0.2045
    TRIAL :  cpu time   66.4686: real time   66.6838
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   75.9554: real time   76.1938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2220149E-06  (-0.1019803E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76460428
  -exchange      EXHF   =        88.48730941
  -V(xc)+E(xc)   XCENC  =       114.18795644
  PAW double counting   =      3715.22609916    -3724.73284776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46988722
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123242 eV

  energy without entropy =      -94.63123242  energy(sigma->0) =      -94.63123242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time    8.1888: real time    8.3506
    SETDIJ:  cpu time    0.2028: real time    0.2033
    TRIAL :  cpu time   66.2576: real time   66.6242
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9572
    --------------------------------------------
      LOOP:  cpu time   75.6064: real time   76.1377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2107481E-06  (-0.9449873E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76478922
  -exchange      EXHF   =        88.48731488
  -V(xc)+E(xc)   XCENC  =       114.18797362
  PAW double counting   =      3715.22635228    -3724.73310132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46972470
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123263 eV

  energy without entropy =      -94.63123263  energy(sigma->0) =      -94.63123263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time    8.3264: real time    8.3474
    SETDIJ:  cpu time    0.2021: real time    0.2026
    TRIAL :  cpu time   67.0511: real time   67.2378
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9510: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   76.5329: real time   76.7491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2995712E-06  (-0.1101768E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472082
  -exchange      EXHF   =        88.48731270
  -V(xc)+E(xc)   XCENC  =       114.18799532
  PAW double counting   =      3715.22634252    -3724.73309118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981271
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123233 eV

  energy without entropy =      -94.63123233  energy(sigma->0) =      -94.63123233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time    8.2800: real time    8.3959
    SETDIJ:  cpu time    0.1624: real time    0.1628
    TRIAL :  cpu time   66.5655: real time   66.8119
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   75.9642: real time   76.3292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1158514E-06  (-0.9756350E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76459368
  -exchange      EXHF   =        88.48730926
  -V(xc)+E(xc)   XCENC  =       114.18792944
  PAW double counting   =      3715.22601755    -3724.73276627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46987035
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123221 eV

  energy without entropy =      -94.63123221  energy(sigma->0) =      -94.63123221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time    8.3155: real time    8.3429
    SETDIJ:  cpu time    0.2132: real time    0.2137
    TRIAL :  cpu time   66.5377: real time   67.0574
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   76.0221: real time   76.5724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2562742E-06  (-0.8427874E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76493460
  -exchange      EXHF   =        88.48731909
  -V(xc)+E(xc)   XCENC  =       114.18801050
  PAW double counting   =      3715.22658986    -3724.73333911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46962004
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123247 eV

  energy without entropy =      -94.63123247  energy(sigma->0) =      -94.63123247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time    8.3226: real time    8.3445
    SETDIJ:  cpu time    0.2075: real time    0.2080
    TRIAL :  cpu time   66.6570: real time   66.8321
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.1444: real time   76.3445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7207927E-07  (-0.9410025E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465415
  -exchange      EXHF   =        88.48731065
  -V(xc)+E(xc)   XCENC  =       114.18796055
  PAW double counting   =      3715.22620865    -3724.73295728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984265
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123240 eV

  energy without entropy =      -94.63123240  energy(sigma->0) =      -94.63123240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time    8.3265: real time    8.3485
    SETDIJ:  cpu time    0.2082: real time    0.2093
    TRIAL :  cpu time   66.6492: real time   66.8493
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9556
    --------------------------------------------
      LOOP:  cpu time   76.1393: real time   76.3647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3222067E-07  (-0.1104629E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469373
  -exchange      EXHF   =        88.48731182
  -V(xc)+E(xc)   XCENC  =       114.18797989
  PAW double counting   =      3715.22621712    -3724.73296592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982346
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time    8.3194: real time    8.3469
    SETDIJ:  cpu time    0.2131: real time    0.2136
    TRIAL :  cpu time   66.4824: real time   66.8678
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   75.9723: real time   76.3880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2026813E-06  (-0.9080963E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465091
  -exchange      EXHF   =        88.48731081
  -V(xc)+E(xc)   XCENC  =       114.18795801
  PAW double counting   =      3715.22618869    -3724.73293733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984374
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123263 eV

  energy without entropy =      -94.63123263  energy(sigma->0) =      -94.63123263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time    8.3244: real time    8.3458
    SETDIJ:  cpu time    0.2058: real time    0.2063
    TRIAL :  cpu time   66.5068: real time   66.8318
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   75.9960: real time   76.3452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4331150E-07  (-0.7620992E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76480068
  -exchange      EXHF   =        88.48731510
  -V(xc)+E(xc)   XCENC  =       114.18798310
  PAW double counting   =      3715.22642012    -3724.73316908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46972299
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123259 eV

  energy without entropy =      -94.63123259  energy(sigma->0) =      -94.63123259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time    8.3313: real time    8.3529
    SETDIJ:  cpu time    0.1984: real time    0.1989
    TRIAL :  cpu time   66.5691: real time   66.8342
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.0547: real time   76.3442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3052901E-07  (-0.8785001E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474593
  -exchange      EXHF   =        88.48731348
  -V(xc)+E(xc)   XCENC  =       114.18798728
  PAW double counting   =      3715.22630323    -3724.73305217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978030
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123256 eV

  energy without entropy =      -94.63123256  energy(sigma->0) =      -94.63123256
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time    8.3188: real time    8.3471
    SETDIJ:  cpu time    0.2012: real time    0.2016
    TRIAL :  cpu time   66.3813: real time   66.7548
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9466: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   75.8503: real time   76.2644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2759830E-06  (-0.9076214E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76461972
  -exchange      EXHF   =        88.48730991
  -V(xc)+E(xc)   XCENC  =       114.18795612
  PAW double counting   =      3715.22610207    -3724.73285075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46987176
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123228 eV

  energy without entropy =      -94.63123228  energy(sigma->0) =      -94.63123228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time    8.3235: real time    8.3443
    SETDIJ:  cpu time    0.2119: real time    0.2124
    TRIAL :  cpu time   66.5178: real time   66.8421
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.0088: real time   76.3567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7475546E-07  (-0.8354650E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468631
  -exchange      EXHF   =        88.48731166
  -V(xc)+E(xc)   XCENC  =       114.18796579
  PAW double counting   =      3715.22625035    -3724.73299897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981657
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123221 eV

  energy without entropy =      -94.63123221  energy(sigma->0) =      -94.63123221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time    8.3285: real time    8.3487
    SETDIJ:  cpu time    0.2071: real time    0.2076
    TRIAL :  cpu time   66.4726: real time   66.6548
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9530: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   75.9635: real time   76.1687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4495337E-06  (-0.9591164E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76487860
  -exchange      EXHF   =        88.48731731
  -V(xc)+E(xc)   XCENC  =       114.18800742
  PAW double counting   =      3715.22646757    -3724.73321681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46967139
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123266 eV

  energy without entropy =      -94.63123266  energy(sigma->0) =      -94.63123266
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time    8.3145: real time    8.3451
    SETDIJ:  cpu time    0.2137: real time    0.2143
    TRIAL :  cpu time   66.5999: real time   66.9621
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.0859: real time   76.4817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4200720E-06  (-0.1016577E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76448656
  -exchange      EXHF   =        88.48730597
  -V(xc)+E(xc)   XCENC  =       114.18792185
  PAW double counting   =      3715.22594806    -3724.73269635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46996706
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123224 eV

  energy without entropy =      -94.63123224  energy(sigma->0) =      -94.63123224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time    8.3501: real time    8.3783
    SETDIJ:  cpu time    0.1764: real time    0.1768
    TRIAL :  cpu time   66.2589: real time   66.6067
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   75.7415: real time   76.1203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2359666E-06  (-0.1030444E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76489265
  -exchange      EXHF   =        88.48731788
  -V(xc)+E(xc)   XCENC  =       114.18801240
  PAW double counting   =      3715.22653874    -3724.73328782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46966287
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123247 eV

  energy without entropy =      -94.63123247  energy(sigma->0) =      -94.63123247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time    8.3274: real time    8.3477
    SETDIJ:  cpu time    0.2117: real time    0.2122
    TRIAL :  cpu time   66.6826: real time   66.8956
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9529: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   76.1770: real time   76.4130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1478870E-06  (-0.1022842E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466557
  -exchange      EXHF   =        88.48731112
  -V(xc)+E(xc)   XCENC  =       114.18794951
  PAW double counting   =      3715.22616516    -3724.73291396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982043
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123233 eV

  energy without entropy =      -94.63123233  energy(sigma->0) =      -94.63123233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time    8.3171: real time    8.3472
    SETDIJ:  cpu time    0.2027: real time    0.2032
    TRIAL :  cpu time   66.4777: real time   66.8334
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9529: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   75.9552: real time   76.3438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1549674E-06  (-0.9558326E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76478522
  -exchange      EXHF   =        88.48731468
  -V(xc)+E(xc)   XCENC  =       114.18798410
  PAW double counting   =      3715.22636717    -3724.73311614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46973859
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123217 eV

  energy without entropy =      -94.63123217  energy(sigma->0) =      -94.63123217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time    8.3148: real time    8.3436
    SETDIJ:  cpu time    0.2082: real time    0.2087
    TRIAL :  cpu time   66.4059: real time   66.7513
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   75.8857: real time   76.2628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8373399E-07  (-0.9007477E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470309
  -exchange      EXHF   =        88.48731215
  -V(xc)+E(xc)   XCENC  =       114.18797049
  PAW double counting   =      3715.22629255    -3724.73304125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980494
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123225 eV

  energy without entropy =      -94.63123225  energy(sigma->0) =      -94.63123225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time    8.3252: real time    8.3453
    SETDIJ:  cpu time    0.2092: real time    0.2097
    TRIAL :  cpu time   66.7192: real time   66.8904
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.2120: real time   76.4062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5933498E-07  (-0.1061106E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472295
  -exchange      EXHF   =        88.48731311
  -V(xc)+E(xc)   XCENC  =       114.18798737
  PAW double counting   =      3715.22627386    -3724.73302268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980275
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123220 eV

  energy without entropy =      -94.63123220  energy(sigma->0) =      -94.63123220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time    8.3244: real time    8.3445
    SETDIJ:  cpu time    0.2147: real time    0.2152
    TRIAL :  cpu time   66.4404: real time   66.8054
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9526: real time    0.9549
    --------------------------------------------
      LOOP:  cpu time   75.9360: real time   76.3240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1946801E-06  (-0.9757512E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76459892
  -exchange      EXHF   =        88.48730918
  -V(xc)+E(xc)   XCENC  =       114.18793538
  PAW double counting   =      3715.22611391    -3724.73286246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46987093
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123200 eV

  energy without entropy =      -94.63123200  energy(sigma->0) =      -94.63123200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time    8.3190: real time    8.3486
    SETDIJ:  cpu time    0.2069: real time    0.2074
    TRIAL :  cpu time   66.6390: real time   67.0100
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.1218: real time   76.5252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6206274E-06  (-0.9216469E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76493361
  -exchange      EXHF   =        88.48731886
  -V(xc)+E(xc)   XCENC  =       114.18802817
  PAW double counting   =      3715.22662189    -3724.73337111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46963866
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123262 eV

  energy without entropy =      -94.63123262  energy(sigma->0) =      -94.63123262
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time    8.3320: real time    8.3533
    SETDIJ:  cpu time    0.2016: real time    0.2021
    TRIAL :  cpu time   66.5655: real time   66.7396
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9530: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   76.0546: real time   76.2528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2981392E-06  (-0.9716329E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76449968
  -exchange      EXHF   =        88.48730636
  -V(xc)+E(xc)   XCENC  =       114.18792712
  PAW double counting   =      3715.22590639    -3724.73265487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46995948
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123232 eV

  energy without entropy =      -94.63123232  energy(sigma->0) =      -94.63123232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time    8.3241: real time    8.3445
    SETDIJ:  cpu time    0.2135: real time    0.2140
    TRIAL :  cpu time   66.4674: real time   66.6868
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9527: real time    0.9550
    --------------------------------------------
      LOOP:  cpu time   75.9606: real time   76.2032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1442140E-06  (-0.9887756E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76478493
  -exchange      EXHF   =        88.48731473
  -V(xc)+E(xc)   XCENC  =       114.18799149
  PAW double counting   =      3715.22637206    -3724.73312098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46974669
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123247 eV

  energy without entropy =      -94.63123247  energy(sigma->0) =      -94.63123247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time    8.1946: real time    8.3565
    SETDIJ:  cpu time    0.1929: real time    0.1933
    TRIAL :  cpu time   66.2797: real time   66.6389
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9532: real time    0.9556
    --------------------------------------------
      LOOP:  cpu time   75.6233: real time   76.1473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4445124E-06  (-0.1057107E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469905
  -exchange      EXHF   =        88.48731218
  -V(xc)+E(xc)   XCENC  =       114.18797232
  PAW double counting   =      3715.22624162    -3724.73299031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981061
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123202 eV

  energy without entropy =      -94.63123202  energy(sigma->0) =      -94.63123202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time    8.3301: real time    8.3510
    SETDIJ:  cpu time    0.1952: real time    0.1957
    TRIAL :  cpu time   66.7297: real time   66.8979
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.2113: real time   76.4034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3731257E-06  (-0.9000187E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471990
  -exchange      EXHF   =        88.48731281
  -V(xc)+E(xc)   XCENC  =       114.18797724
  PAW double counting   =      3715.22627586    -3724.73302467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979558
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123240 eV

  energy without entropy =      -94.63123240  energy(sigma->0) =      -94.63123240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time    8.2964: real time    8.4042
    SETDIJ:  cpu time    0.1493: real time    0.1496
    TRIAL :  cpu time   66.5111: real time   66.8178
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   75.9136: real time   76.3308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1950316E-06  (-0.9082246E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469047
  -exchange      EXHF   =        88.48731199
  -V(xc)+E(xc)   XCENC  =       114.18795647
  PAW double counting   =      3715.22620177    -3724.73295063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980317
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123220 eV

  energy without entropy =      -94.63123220  energy(sigma->0) =      -94.63123220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time    8.3227: real time    8.3508
    SETDIJ:  cpu time    0.2076: real time    0.2081
    TRIAL :  cpu time   66.4939: real time   67.1235
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   75.9842: real time   76.6448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4538088E-06  (-0.9122683E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76482204
  -exchange      EXHF   =        88.48731557
  -V(xc)+E(xc)   XCENC  =       114.18800562
  PAW double counting   =      3715.22641966    -3724.73316873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46972458
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123265 eV

  energy without entropy =      -94.63123265  energy(sigma->0) =      -94.63123265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time    8.3276: real time    8.3492
    SETDIJ:  cpu time    0.2045: real time    0.2049
    TRIAL :  cpu time   66.6008: real time   66.8682
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.0890: real time   76.3809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6070427E-06  (-0.9695835E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76454119
  -exchange      EXHF   =        88.48730759
  -V(xc)+E(xc)   XCENC  =       114.18793174
  PAW double counting   =      3715.22602317    -3724.73277159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46992361
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123205 eV

  energy without entropy =      -94.63123205  energy(sigma->0) =      -94.63123205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time    8.3342: real time    8.3550
    SETDIJ:  cpu time    0.1991: real time    0.1996
    TRIAL :  cpu time   66.5841: real time   66.8107
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.0752: real time   76.3255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4686326E-06  (-0.8139912E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76486961
  -exchange      EXHF   =        88.48731715
  -V(xc)+E(xc)   XCENC  =       114.18800734
  PAW double counting   =      3715.22650129    -3724.73325039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46968013
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time    8.3187: real time    8.3466
    SETDIJ:  cpu time    0.2139: real time    0.2145
    TRIAL :  cpu time   66.7282: real time   67.0942
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9470: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.2100: real time   76.6156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2391180E-06  (-0.7325732E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463246
  -exchange      EXHF   =        88.48731020
  -V(xc)+E(xc)   XCENC  =       114.18795284
  PAW double counting   =      3715.22613663    -3724.73288527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985605
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123228 eV

  energy without entropy =      -94.63123228  energy(sigma->0) =      -94.63123228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time    8.3239: real time    8.3441
    SETDIJ:  cpu time    0.2127: real time    0.2132
    TRIAL :  cpu time   66.4900: real time   66.8061
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   75.9861: real time   76.3253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2392344E-06  (-0.8185493E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76476770
  -exchange      EXHF   =        88.48731421
  -V(xc)+E(xc)   XCENC  =       114.18797279
  PAW double counting   =      3715.22629763    -3724.73304664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46974464
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time    8.3245: real time    8.3449
    SETDIJ:  cpu time    0.2076: real time    0.2081
    TRIAL :  cpu time   66.5117: real time   66.7024
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.0011: real time   76.2149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5517722E-07  (-0.9608899E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76479256
  -exchange      EXHF   =        88.48731457
  -V(xc)+E(xc)   XCENC  =       114.18798506
  PAW double counting   =      3715.22641576    -3724.73316466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46973248
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time    8.3197: real time    8.3491
    SETDIJ:  cpu time    0.2026: real time    0.2031
    TRIAL :  cpu time   66.5623: real time   66.9246
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.0408: real time   76.4360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1774761E-06  (-0.9356271E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465680
  -exchange      EXHF   =        88.48731107
  -V(xc)+E(xc)   XCENC  =       114.18797499
  PAW double counting   =      3715.22620058    -3724.73294923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985474
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123228 eV

  energy without entropy =      -94.63123228  energy(sigma->0) =      -94.63123228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time    8.3200: real time    8.3489
    SETDIJ:  cpu time    0.2024: real time    0.2029
    TRIAL :  cpu time   66.2817: real time   66.6735
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9532: real time    0.9556
    --------------------------------------------
      LOOP:  cpu time   75.7612: real time   76.1847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805925E-06  (-0.8900462E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467139
  -exchange      EXHF   =        88.48731138
  -V(xc)+E(xc)   XCENC  =       114.18795958
  PAW double counting   =      3715.22619402    -3724.73294279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982511
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time    8.3332: real time    8.3533
    SETDIJ:  cpu time    0.2030: real time    0.2036
    TRIAL :  cpu time   66.5197: real time   66.8099
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.0148: real time   76.3279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5682205E-07  (-0.9396433E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473901
  -exchange      EXHF   =        88.48731329
  -V(xc)+E(xc)   XCENC  =       114.18799285
  PAW double counting   =      3715.22630312    -3724.73305201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979262
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time    8.3199: real time    8.3499
    SETDIJ:  cpu time    0.2095: real time    0.2100
    TRIAL :  cpu time   66.3187: real time   66.7902
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   75.8058: real time   76.3102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5606171E-07  (-0.9373775E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466461
  -exchange      EXHF   =        88.48731132
  -V(xc)+E(xc)   XCENC  =       114.18795101
  PAW double counting   =      3715.22615219    -3724.73290099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982323
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123247 eV

  energy without entropy =      -94.63123247  energy(sigma->0) =      -94.63123247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time    8.3120: real time    8.4073
    SETDIJ:  cpu time    0.1463: real time    0.1466
    TRIAL :  cpu time   66.5190: real time   66.8512
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   75.9346: real time   76.3648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7927792E-07  (-0.8689446E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470194
  -exchange      EXHF   =        88.48731227
  -V(xc)+E(xc)   XCENC  =       114.18799278
  PAW double counting   =      3715.22627980    -3724.73302849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982881
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123254 eV

  energy without entropy =      -94.63123254  energy(sigma->0) =      -94.63123254
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time    8.3257: real time    8.3459
    SETDIJ:  cpu time    0.2139: real time    0.2144
    TRIAL :  cpu time   66.8575: real time   67.0295
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9522: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.3527: real time   76.5489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5358243E-07  (-0.7716887E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467257
  -exchange      EXHF   =        88.48731145
  -V(xc)+E(xc)   XCENC  =       114.18793561
  PAW double counting   =      3715.22613503    -3724.73288395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979990
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time    8.3294: real time    8.3503
    SETDIJ:  cpu time    0.1958: real time    0.2051
    TRIAL :  cpu time   66.4660: real time   66.8381
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   75.9497: real time   76.3544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1831581E-06  (-0.7386865E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76487839
  -exchange      EXHF   =        88.48731721
  -V(xc)+E(xc)   XCENC  =       114.18801173
  PAW double counting   =      3715.22656570    -3724.73331471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46967605
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123267 eV

  energy without entropy =      -94.63123267  energy(sigma->0) =      -94.63123267
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time    8.3174: real time    8.3463
    SETDIJ:  cpu time    0.2118: real time    0.2123
    TRIAL :  cpu time   66.5603: real time   66.9056
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   76.0473: real time   76.4243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2361071E-06  (-0.8553384E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76462258
  -exchange      EXHF   =        88.48731022
  -V(xc)+E(xc)   XCENC  =       114.18795302
  PAW double counting   =      3715.22610402    -3724.73285264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46986631
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time    8.3279: real time    8.3494
    SETDIJ:  cpu time    0.2085: real time    0.2090
    TRIAL :  cpu time   66.5889: real time   66.7636
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9627: real time    0.9651
    --------------------------------------------
      LOOP:  cpu time   76.0906: real time   76.2897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2192792E-06  (-0.8221016E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473939
  -exchange      EXHF   =        88.48731334
  -V(xc)+E(xc)   XCENC  =       114.18797735
  PAW double counting   =      3715.22631622    -3724.73306507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977650
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123222 eV

  energy without entropy =      -94.63123222  energy(sigma->0) =      -94.63123222
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time    8.3245: real time    8.3452
    SETDIJ:  cpu time    0.2110: real time    0.2115
    TRIAL :  cpu time   66.4555: real time   66.8281
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   75.9485: real time   76.3446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2707307E-06  (-0.8626654E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470814
  -exchange      EXHF   =        88.48731242
  -V(xc)+E(xc)   XCENC  =       114.18798345
  PAW double counting   =      3715.22625196    -3724.73300078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981323
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time    8.3175: real time    8.3470
    SETDIJ:  cpu time    0.2090: real time    0.2095
    TRIAL :  cpu time   66.4367: real time   66.8035
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   75.9215: real time   76.3208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1647541E-06  (-0.7095597E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466360
  -exchange      EXHF   =        88.48731124
  -V(xc)+E(xc)   XCENC  =       114.18795722
  PAW double counting   =      3715.22618286    -3724.73293163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983025
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123232 eV

  energy without entropy =      -94.63123232  energy(sigma->0) =      -94.63123232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time    8.3216: real time    8.3434
    SETDIJ:  cpu time    0.2125: real time    0.2130
    TRIAL :  cpu time   66.8732: real time   67.0425
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.3629: real time   76.5570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2087063E-06  (-0.7867436E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475023
  -exchange      EXHF   =        88.48731370
  -V(xc)+E(xc)   XCENC  =       114.18798265
  PAW double counting   =      3715.22628991    -3724.73303884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977157
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123253 eV

  energy without entropy =      -94.63123253  energy(sigma->0) =      -94.63123253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time    8.3285: real time    8.3486
    SETDIJ:  cpu time    0.2081: real time    0.2086
    TRIAL :  cpu time   66.5957: real time   66.8182
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.0895: real time   76.3349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2956972E-06  (-0.7484016E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465096
  -exchange      EXHF   =        88.48731072
  -V(xc)+E(xc)   XCENC  =       114.18796467
  PAW double counting   =      3715.22621034    -3724.73295889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984995
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123224 eV

  energy without entropy =      -94.63123224  energy(sigma->0) =      -94.63123224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time    8.1873: real time    8.3488
    SETDIJ:  cpu time    0.1999: real time    0.2004
    TRIAL :  cpu time   66.5972: real time   66.9541
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   75.9420: real time   76.4632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3865675E-06  (-0.6168006E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76479252
  -exchange      EXHF   =        88.48731489
  -V(xc)+E(xc)   XCENC  =       114.18798189
  PAW double counting   =      3715.22634073    -3724.73308975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46972970
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123262 eV

  energy without entropy =      -94.63123262  energy(sigma->0) =      -94.63123262
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time    8.3114: real time    8.3316
    SETDIJ:  cpu time    0.2217: real time    0.2223
    TRIAL :  cpu time   66.4759: real time   66.7865
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   75.9650: real time   76.2988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3025320E-06  (-0.6995344E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468964
  -exchange      EXHF   =        88.48731186
  -V(xc)+E(xc)   XCENC  =       114.18797952
  PAW double counting   =      3715.22622122    -3724.73296996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982716
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123232 eV

  energy without entropy =      -94.63123232  energy(sigma->0) =      -94.63123232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time    8.3260: real time    8.3568
    SETDIJ:  cpu time    0.2063: real time    0.2068
    TRIAL :  cpu time   66.4067: real time   66.7387
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   75.8984: real time   76.2651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2963225E-07  (-0.6849913E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463569
  -exchange      EXHF   =        88.48731038
  -V(xc)+E(xc)   XCENC  =       114.18795360
  PAW double counting   =      3715.22613575    -3724.73288440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985384
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123235 eV

  energy without entropy =      -94.63123235  energy(sigma->0) =      -94.63123235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time    8.3275: real time    8.3477
    SETDIJ:  cpu time    0.2086: real time    0.2092
    TRIAL :  cpu time   66.8214: real time   66.9928
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.3138: real time   76.5097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9637915E-07  (-0.6935304E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76476053
  -exchange      EXHF   =        88.48731405
  -V(xc)+E(xc)   XCENC  =       114.18799009
  PAW double counting   =      3715.22633334    -3724.73308221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46976902
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time    8.3184: real time    8.3480
    SETDIJ:  cpu time    0.2062: real time    0.2067
    TRIAL :  cpu time   66.3368: real time   66.7556
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   75.8171: real time   76.2685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7499330E-07  (-0.7685716E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470482
  -exchange      EXHF   =        88.48731224
  -V(xc)+E(xc)   XCENC  =       114.18796273
  PAW double counting   =      3715.22623854    -3724.73298736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979569
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time    8.3167: real time    8.3450
    SETDIJ:  cpu time    0.2158: real time    0.2164
    TRIAL :  cpu time   66.3701: real time   66.7287
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   75.8596: real time   76.2494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2481329E-07  (-0.7607276E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473630
  -exchange      EXHF   =        88.48731336
  -V(xc)+E(xc)   XCENC  =       114.18797354
  PAW double counting   =      3715.22627401    -3724.73302289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977606
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time    8.3238: real time    8.3448
    SETDIJ:  cpu time    0.2130: real time    0.2135
    TRIAL :  cpu time   66.5945: real time   66.7649
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   76.0912: real time   76.2863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5612446E-07  (-0.7300214E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474997
  -exchange      EXHF   =        88.48731359
  -V(xc)+E(xc)   XCENC  =       114.18798018
  PAW double counting   =      3715.22631327    -3724.73306213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46976923
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time    8.3235: real time    8.3443
    SETDIJ:  cpu time    0.2067: real time    0.2072
    TRIAL :  cpu time   66.6105: real time   66.9814
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9557
    --------------------------------------------
      LOOP:  cpu time   76.0969: real time   76.4916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1385565E-06  (-0.7339790E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470215
  -exchange      EXHF   =        88.48731226
  -V(xc)+E(xc)   XCENC  =       114.18797073
  PAW double counting   =      3715.22623791    -3724.73298669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980621
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123230 eV

  energy without entropy =      -94.63123230  energy(sigma->0) =      -94.63123230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time    8.3173: real time    8.3456
    SETDIJ:  cpu time    0.2112: real time    0.2117
    TRIAL :  cpu time   66.4042: real time   66.7551
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9552
    --------------------------------------------
      LOOP:  cpu time   75.8890: real time   76.2711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1848566E-06  (-0.8249361E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471461
  -exchange      EXHF   =        88.48731256
  -V(xc)+E(xc)   XCENC  =       114.18796140
  PAW double counting   =      3715.22624020    -3724.73298904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978484
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time    8.3248: real time    8.3450
    SETDIJ:  cpu time    0.2102: real time    0.2107
    TRIAL :  cpu time   66.6642: real time   66.8709
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   76.1578: real time   76.3877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1038561E-06  (-0.8424482E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76479199
  -exchange      EXHF   =        88.48731474
  -V(xc)+E(xc)   XCENC  =       114.18799387
  PAW double counting   =      3715.22639661    -3724.73314552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46974194
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123238 eV

  energy without entropy =      -94.63123238  energy(sigma->0) =      -94.63123238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time    8.3261: real time    8.3462
    SETDIJ:  cpu time    0.2057: real time    0.2062
    TRIAL :  cpu time   66.5866: real time   66.8332
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.0744: real time   76.3441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6557639E-07  (-0.7478881E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465142
  -exchange      EXHF   =        88.48731081
  -V(xc)+E(xc)   XCENC  =       114.18795245
  PAW double counting   =      3715.22616343    -3724.73291213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983730
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123232 eV

  energy without entropy =      -94.63123232  energy(sigma->0) =      -94.63123232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time    8.1843: real time    8.3501
    SETDIJ:  cpu time    0.2041: real time    0.2046
    TRIAL :  cpu time   66.4516: real time   66.8650
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   75.7979: real time   76.3799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1249796E-06  (-0.7038818E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76477718
  -exchange      EXHF   =        88.48731441
  -V(xc)+E(xc)   XCENC  =       114.18798593
  PAW double counting   =      3715.22635917    -3724.73310813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46974848
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time    8.3260: real time    8.3463
    SETDIJ:  cpu time    0.2029: real time    0.2034
    TRIAL :  cpu time   66.6405: real time   66.8138
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.1252: real time   76.3217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1463468E-07  (-0.7274985E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469263
  -exchange      EXHF   =        88.48731208
  -V(xc)+E(xc)   XCENC  =       114.18798182
  PAW double counting   =      3715.22623945    -3724.73298824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982678
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time    8.3612: real time    8.3815
    SETDIJ:  cpu time    0.1792: real time    0.1796
    TRIAL :  cpu time   66.4698: real time   66.7149
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   75.9673: real time   76.2354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2635611E-06  (-0.7568618E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76461309
  -exchange      EXHF   =        88.48730987
  -V(xc)+E(xc)   XCENC  =       114.18794986
  PAW double counting   =      3715.22609283    -3724.73284146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46987204
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123219 eV

  energy without entropy =      -94.63123219  energy(sigma->0) =      -94.63123219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time    8.3290: real time    8.3565
    SETDIJ:  cpu time    0.2061: real time    0.2066
    TRIAL :  cpu time   66.2282: real time   66.8470
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9567
    --------------------------------------------
      LOOP:  cpu time   75.7204: real time   76.3695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4581957E-06  (-0.7856549E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76478826
  -exchange      EXHF   =        88.48731482
  -V(xc)+E(xc)   XCENC  =       114.18799445
  PAW double counting   =      3715.22637794    -3724.73312684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46974660
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123265 eV

  energy without entropy =      -94.63123265  energy(sigma->0) =      -94.63123265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time    8.3313: real time    8.3520
    SETDIJ:  cpu time    0.2023: real time    0.2034
    TRIAL :  cpu time   66.5635: real time   66.8390
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.0564: real time   76.3563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4248845E-06  (-0.8160621E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469465
  -exchange      EXHF   =        88.48731187
  -V(xc)+E(xc)   XCENC  =       114.18797187
  PAW double counting   =      3715.22621796    -3724.73296677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981435
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123223 eV

  energy without entropy =      -94.63123223  energy(sigma->0) =      -94.63123223
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time    8.3288: real time    8.3505
    SETDIJ:  cpu time    0.2100: real time    0.2111
    TRIAL :  cpu time   66.4813: real time   66.6950
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   75.9787: real time   76.2175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2703473E-07  (-0.7533262E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465381
  -exchange      EXHF   =        88.48731096
  -V(xc)+E(xc)   XCENC  =       114.18795956
  PAW double counting   =      3715.22614328    -3724.73289196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984212
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123225 eV

  energy without entropy =      -94.63123225  energy(sigma->0) =      -94.63123225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time    8.3258: real time    8.3542
    SETDIJ:  cpu time    0.2041: real time    0.2046
    TRIAL :  cpu time   66.3647: real time   66.7205
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9480: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   75.8452: real time   76.2416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2691409E-06  (-0.7473073E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475419
  -exchange      EXHF   =        88.48731380
  -V(xc)+E(xc)   XCENC  =       114.18798909
  PAW double counting   =      3715.22633419    -3724.73308300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977426
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time    8.3281: real time    8.3487
    SETDIJ:  cpu time    0.2134: real time    0.2139
    TRIAL :  cpu time   66.4501: real time   66.7699
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9574: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   75.9493: real time   76.2925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3184105E-06  (-0.8130963E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465802
  -exchange      EXHF   =        88.48731092
  -V(xc)+E(xc)   XCENC  =       114.18794577
  PAW double counting   =      3715.22615587    -3724.73290464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982395
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123221 eV

  energy without entropy =      -94.63123221  energy(sigma->0) =      -94.63123221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time    8.3326: real time    8.3528
    SETDIJ:  cpu time    0.2045: real time    0.2050
    TRIAL :  cpu time   66.5855: real time   66.7719
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   76.0797: real time   76.2891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3924474E-06  (-0.7955366E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76484804
  -exchange      EXHF   =        88.48731631
  -V(xc)+E(xc)   XCENC  =       114.18800561
  PAW double counting   =      3715.22648083    -3724.73322989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46969926
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123260 eV

  energy without entropy =      -94.63123260  energy(sigma->0) =      -94.63123260
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time    8.3280: real time    8.3565
    SETDIJ:  cpu time    0.1977: real time    0.1982
    TRIAL :  cpu time   66.5541: real time   66.9207
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   76.0394: real time   76.4373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1717840E-06  (-0.7535754E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76460534
  -exchange      EXHF   =        88.48730980
  -V(xc)+E(xc)   XCENC  =       114.18793919
  PAW double counting   =      3715.22608441    -3724.73283300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46986933
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time    8.3189: real time    8.3466
    SETDIJ:  cpu time    0.2068: real time    0.2073
    TRIAL :  cpu time   66.6741: real time   66.9922
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.1557: real time   76.5043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1817034E-07  (-0.7607905E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76483960
  -exchange      EXHF   =        88.48731605
  -V(xc)+E(xc)   XCENC  =       114.18800062
  PAW double counting   =      3715.22646996    -3724.73321896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46970236
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time    8.3362: real time    8.3562
    SETDIJ:  cpu time    0.2007: real time    0.2012
    TRIAL :  cpu time   66.7549: real time   66.9185
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.2494: real time   76.4359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1623994E-06  (-0.6945051E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467816
  -exchange      EXHF   =        88.48731167
  -V(xc)+E(xc)   XCENC  =       114.18796675
  PAW double counting   =      3715.22621290    -3724.73296168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982593
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123261 eV

  energy without entropy =      -94.63123261  energy(sigma->0) =      -94.63123261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time    8.3345: real time    8.3546
    SETDIJ:  cpu time    0.2081: real time    0.2086
    TRIAL :  cpu time   66.5323: real time   66.6964
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.0313: real time   76.2186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2411944E-06  (-0.6678520E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465658
  -exchange      EXHF   =        88.48731111
  -V(xc)+E(xc)   XCENC  =       114.18796078
  PAW double counting   =      3715.22616629    -3724.73291499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984082
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123237 eV

  energy without entropy =      -94.63123237  energy(sigma->0) =      -94.63123237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time    8.3427: real time    8.3628
    SETDIJ:  cpu time    0.1936: real time    0.1941
    TRIAL :  cpu time   66.6921: real time   66.8960
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.1846: real time   76.4114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2274064E-06  (-0.6780528E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76477888
  -exchange      EXHF   =        88.48731438
  -V(xc)+E(xc)   XCENC  =       114.18798186
  PAW double counting   =      3715.22638331    -3724.73313219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46974293
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123259 eV

  energy without entropy =      -94.63123259  energy(sigma->0) =      -94.63123259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time    8.3219: real time    8.3494
    SETDIJ:  cpu time    0.2133: real time    0.2138
    TRIAL :  cpu time   66.5736: real time   67.0836
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.0660: real time   76.6064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1355174E-06  (-0.6751959E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475082
  -exchange      EXHF   =        88.48731355
  -V(xc)+E(xc)   XCENC  =       114.18798805
  PAW double counting   =      3715.22630152    -3724.73305044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977616
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time    8.3283: real time    8.3484
    SETDIJ:  cpu time    0.2164: real time    0.2169
    TRIAL :  cpu time   66.6802: real time   66.8445
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   76.1838: real time   76.3710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5433685E-07  (-0.6397321E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76460917
  -exchange      EXHF   =        88.48730961
  -V(xc)+E(xc)   XCENC  =       114.18794651
  PAW double counting   =      3715.22609480    -3724.73284339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46987261
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123240 eV

  energy without entropy =      -94.63123240  energy(sigma->0) =      -94.63123240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time    8.3311: real time    8.3514
    SETDIJ:  cpu time    0.2067: real time    0.2072
    TRIAL :  cpu time   66.6505: real time   66.8467
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.1481: real time   76.3673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2339830E-06  (-0.7843699E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76479242
  -exchange      EXHF   =        88.48731483
  -V(xc)+E(xc)   XCENC  =       114.18799956
  PAW double counting   =      3715.22637251    -3724.73312149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46974746
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123264 eV

  energy without entropy =      -94.63123264  energy(sigma->0) =      -94.63123264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time    8.3282: real time    8.3556
    SETDIJ:  cpu time    0.2091: real time    0.2096
    TRIAL :  cpu time   66.5292: real time   66.8835
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9515: real time    0.9623
    --------------------------------------------
      LOOP:  cpu time   76.0198: real time   76.4129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4558869E-06  (-0.7753636E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464262
  -exchange      EXHF   =        88.48731049
  -V(xc)+E(xc)   XCENC  =       114.18795395
  PAW double counting   =      3715.22614504    -3724.73289372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984718
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123218 eV

  energy without entropy =      -94.63123218  energy(sigma->0) =      -94.63123218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time    8.3330: real time    8.3533
    SETDIJ:  cpu time    0.2028: real time    0.2033
    TRIAL :  cpu time   66.5468: real time   66.8576
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.0400: real time   76.3739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3968958E-06  (-0.7596162E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473097
  -exchange      EXHF   =        88.48731310
  -V(xc)+E(xc)   XCENC  =       114.18798572
  PAW double counting   =      3715.22628456    -3724.73303338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979346
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123258 eV

  energy without entropy =      -94.63123258  energy(sigma->0) =      -94.63123258
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time    8.3304: real time    8.3506
    SETDIJ:  cpu time    0.2069: real time    0.2074
    TRIAL :  cpu time   66.5980: real time   66.7862
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.0927: real time   76.3039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2197157E-06  (-0.6682748E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469436
  -exchange      EXHF   =        88.48731178
  -V(xc)+E(xc)   XCENC  =       114.18795616
  PAW double counting   =      3715.22624004    -3724.73298874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979908
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123236 eV

  energy without entropy =      -94.63123236  energy(sigma->0) =      -94.63123236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time    8.3199: real time    8.3494
    SETDIJ:  cpu time    0.2131: real time    0.2136
    TRIAL :  cpu time   66.5006: real time   66.8614
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.9934: real time   76.3867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1534954E-06  (-0.6795668E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76479383
  -exchange      EXHF   =        88.48731476
  -V(xc)+E(xc)   XCENC  =       114.18800423
  PAW double counting   =      3715.22639104    -3724.73313996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46975059
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123251 eV

  energy without entropy =      -94.63123251  energy(sigma->0) =      -94.63123251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time    8.3200: real time    8.3493
    SETDIJ:  cpu time    0.2050: real time    0.2055
    TRIAL :  cpu time   66.5004: real time   66.8187
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   75.9817: real time   76.3321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1834073E-06  (-0.7545104E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76460872
  -exchange      EXHF   =        88.48730976
  -V(xc)+E(xc)   XCENC  =       114.18794745
  PAW double counting   =      3715.22608462    -3724.73283325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46987404
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123233 eV

  energy without entropy =      -94.63123233  energy(sigma->0) =      -94.63123233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time    8.3367: real time    8.3568
    SETDIJ:  cpu time    0.2027: real time    0.2032
    TRIAL :  cpu time   66.6499: real time   66.8273
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.1462: real time   76.3465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3133346E-07  (-0.7394918E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471484
  -exchange      EXHF   =        88.48731275
  -V(xc)+E(xc)   XCENC  =       114.18796615
  PAW double counting   =      3715.22624446    -3724.73299329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978943
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123236 eV

  energy without entropy =      -94.63123236  energy(sigma->0) =      -94.63123236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time    8.3231: real time    8.3530
    SETDIJ:  cpu time    0.2065: real time    0.2070
    TRIAL :  cpu time   66.3909: real time   66.7431
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9546
    --------------------------------------------
      LOOP:  cpu time   75.8755: real time   76.2604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177605E-06  (-0.6556613E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76479394
  -exchange      EXHF   =        88.48731489
  -V(xc)+E(xc)   XCENC  =       114.18800184
  PAW double counting   =      3715.22641639    -3724.73316532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46974819
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123248 eV

  energy without entropy =      -94.63123248  energy(sigma->0) =      -94.63123248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time    8.3068: real time    8.3796
    SETDIJ:  cpu time    0.1779: real time    0.1783
    TRIAL :  cpu time   66.4154: real time   66.8390
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   75.8569: real time   76.3560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1494436E-07  (-0.6287251E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464155
  -exchange      EXHF   =        88.48731047
  -V(xc)+E(xc)   XCENC  =       114.18794299
  PAW double counting   =      3715.22614500    -3724.73289370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983752
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time    8.3318: real time    8.3520
    SETDIJ:  cpu time    0.2053: real time    0.2058
    TRIAL :  cpu time   66.7746: real time   66.9795
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.2687: real time   76.4981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1402432E-06  (-0.5973487E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76478569
  -exchange      EXHF   =        88.48731471
  -V(xc)+E(xc)   XCENC  =       114.18798320
  PAW double counting   =      3715.22636227    -3724.73311126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46973767
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123260 eV

  energy without entropy =      -94.63123260  energy(sigma->0) =      -94.63123260
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time    8.3312: real time    8.3514
    SETDIJ:  cpu time    0.1995: real time    0.2000
    TRIAL :  cpu time   66.9168: real time   67.2827
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9520: real time    0.9545
    --------------------------------------------
      LOOP:  cpu time   76.4023: real time   76.7913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8735424E-07  (-0.5670541E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473051
  -exchange      EXHF   =        88.48731306
  -V(xc)+E(xc)   XCENC  =       114.18798514
  PAW double counting   =      3715.22631416    -3724.73306293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979328
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time    8.3232: real time    8.3505
    SETDIJ:  cpu time    0.2082: real time    0.2087
    TRIAL :  cpu time   66.3930: real time   66.7311
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   75.8813: real time   76.2497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1644612E-06  (-0.6021888E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465129
  -exchange      EXHF   =        88.48731089
  -V(xc)+E(xc)   XCENC  =       114.18795937
  PAW double counting   =      3715.22614474    -3724.73289347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984444
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123235 eV

  energy without entropy =      -94.63123235  energy(sigma->0) =      -94.63123235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time    8.3269: real time    8.3471
    SETDIJ:  cpu time    0.2143: real time    0.2148
    TRIAL :  cpu time   66.7050: real time   66.9308
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9594: real time    0.9617
    --------------------------------------------
      LOOP:  cpu time   76.2088: real time   76.4576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1588724E-06  (-0.6873068E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473485
  -exchange      EXHF   =        88.48731325
  -V(xc)+E(xc)   XCENC  =       114.18797819
  PAW double counting   =      3715.22627028    -3724.73301922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978201
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123251 eV

  energy without entropy =      -94.63123251  energy(sigma->0) =      -94.63123251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time    8.3266: real time    8.3468
    SETDIJ:  cpu time    0.2090: real time    0.2095
    TRIAL :  cpu time   66.4547: real time   66.8133
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9567
    --------------------------------------------
      LOOP:  cpu time   75.9466: real time   76.3282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8726465E-07  (-0.5563190E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470835
  -exchange      EXHF   =        88.48731247
  -V(xc)+E(xc)   XCENC  =       114.18797757
  PAW double counting   =      3715.22627418    -3724.73302292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980722
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123242 eV

  energy without entropy =      -94.63123242  energy(sigma->0) =      -94.63123242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time    8.3166: real time    8.3447
    SETDIJ:  cpu time    0.2146: real time    0.2151
    TRIAL :  cpu time   66.4689: real time   66.8159
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   75.9578: real time   76.3358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1240865E-06  (-0.4924117E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465121
  -exchange      EXHF   =        88.48731081
  -V(xc)+E(xc)   XCENC  =       114.18796428
  PAW double counting   =      3715.22617343    -3724.73292211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984936
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123230 eV

  energy without entropy =      -94.63123230  energy(sigma->0) =      -94.63123230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time    8.3329: real time    8.3532
    SETDIJ:  cpu time    0.2060: real time    0.2065
    TRIAL :  cpu time   66.7300: real time   66.9138
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.2254: real time   76.4323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1990693E-06  (-0.5196235E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474707
  -exchange      EXHF   =        88.48731361
  -V(xc)+E(xc)   XCENC  =       114.18798184
  PAW double counting   =      3715.22628918    -3724.73303810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977380
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time    8.3288: real time    8.3491
    SETDIJ:  cpu time    0.2164: real time    0.2169
    TRIAL :  cpu time   66.6474: real time   66.8597
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   76.1520: real time   76.3874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1109825E-06  (-0.4476278E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472790
  -exchange      EXHF   =        88.48731286
  -V(xc)+E(xc)   XCENC  =       114.18796431
  PAW double counting   =      3715.22627645    -3724.73302529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977488
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123261 eV

  energy without entropy =      -94.63123261  energy(sigma->0) =      -94.63123261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time    8.1939: real time    8.3557
    SETDIJ:  cpu time    0.1986: real time    0.1991
    TRIAL :  cpu time   66.5912: real time   66.9520
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   75.9418: real time   76.4672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4943058E-07  (-0.6044616E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474701
  -exchange      EXHF   =        88.48731354
  -V(xc)+E(xc)   XCENC  =       114.18799161
  PAW double counting   =      3715.22629960    -3724.73304847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978377
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123266 eV

  energy without entropy =      -94.63123266  energy(sigma->0) =      -94.63123266
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time    8.3314: real time    8.3516
    SETDIJ:  cpu time    0.2088: real time    0.2093
    TRIAL :  cpu time   66.5608: real time   66.7246
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.0591: real time   76.2460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1264693E-06  (-0.6422647E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463421
  -exchange      EXHF   =        88.48731043
  -V(xc)+E(xc)   XCENC  =       114.18795358
  PAW double counting   =      3715.22612859    -3724.73287725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985551
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123253 eV

  energy without entropy =      -94.63123253  energy(sigma->0) =      -94.63123253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time    8.3543: real time    8.3744
    SETDIJ:  cpu time    0.1858: real time    0.1863
    TRIAL :  cpu time   66.5363: real time   66.7400
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9567
    --------------------------------------------
      LOOP:  cpu time   76.0333: real time   76.2600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3436890E-07  (-0.5822796E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475204
  -exchange      EXHF   =        88.48731353
  -V(xc)+E(xc)   XCENC  =       114.18797834
  PAW double counting   =      3715.22630792    -3724.73305678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46976531
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time    8.3256: real time    8.3532
    SETDIJ:  cpu time    0.2050: real time    0.2055
    TRIAL :  cpu time   66.3571: real time   66.8605
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   75.8481: real time   76.3820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5910397E-07  (-0.5862266E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475594
  -exchange      EXHF   =        88.48731368
  -V(xc)+E(xc)   XCENC  =       114.18797467
  PAW double counting   =      3715.22631589    -3724.73306478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46975792
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123256 eV

  energy without entropy =      -94.63123256  energy(sigma->0) =      -94.63123256
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time    8.3339: real time    8.3539
    SETDIJ:  cpu time    0.2024: real time    0.2029
    TRIAL :  cpu time   66.6261: real time   66.7897
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.1206: real time   76.3071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1054518E-06  (-0.6551321E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474210
  -exchange      EXHF   =        88.48731336
  -V(xc)+E(xc)   XCENC  =       114.18798335
  PAW double counting   =      3715.22627721    -3724.73302610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978000
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time    8.3269: real time    8.3472
    SETDIJ:  cpu time    0.2087: real time    0.2092
    TRIAL :  cpu time   66.6190: real time   66.8146
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9557
    --------------------------------------------
      LOOP:  cpu time   76.1111: real time   76.3297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1053231E-06  (-0.7448651E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463890
  -exchange      EXHF   =        88.48731046
  -V(xc)+E(xc)   XCENC  =       114.18796892
  PAW double counting   =      3715.22616097    -3724.73290960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46986604
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123235 eV

  energy without entropy =      -94.63123235  energy(sigma->0) =      -94.63123235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time    8.3451: real time    8.3725
    SETDIJ:  cpu time    0.1850: real time    0.1854
    TRIAL :  cpu time   66.4427: real time   66.7932
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9478: real time    0.9609
    --------------------------------------------
      LOOP:  cpu time   75.9264: real time   76.3179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8821189E-08  (-0.7374607E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465904
  -exchange      EXHF   =        88.48731107
  -V(xc)+E(xc)   XCENC  =       114.18797505
  PAW double counting   =      3715.22616210    -3724.73291075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985262
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123235 eV

  energy without entropy =      -94.63123235  energy(sigma->0) =      -94.63123235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time    8.3337: real time    8.3539
    SETDIJ:  cpu time    0.2032: real time    0.2036
    TRIAL :  cpu time   66.5755: real time   66.8844
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.0701: real time   76.4019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809121E-06  (-0.5950680E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473534
  -exchange      EXHF   =        88.48731311
  -V(xc)+E(xc)   XCENC  =       114.18796759
  PAW double counting   =      3715.22627247    -3724.73302140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977082
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123254 eV

  energy without entropy =      -94.63123254  energy(sigma->0) =      -94.63123254
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time    8.3296: real time    8.3498
    SETDIJ:  cpu time    0.2145: real time    0.2150
    TRIAL :  cpu time   66.5872: real time   66.7734
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9556
    --------------------------------------------
      LOOP:  cpu time   76.0877: real time   76.2968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7405333E-07  (-0.5625185E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469364
  -exchange      EXHF   =        88.48731197
  -V(xc)+E(xc)   XCENC  =       114.18798878
  PAW double counting   =      3715.22622224    -3724.73297094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983287
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123261 eV

  energy without entropy =      -94.63123261  energy(sigma->0) =      -94.63123261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time    8.3197: real time    8.3481
    SETDIJ:  cpu time    0.2169: real time    0.2174
    TRIAL :  cpu time   66.4466: real time   66.8339
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   75.9431: real time   76.3630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3589535E-06  (-0.4571269E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464173
  -exchange      EXHF   =        88.48731056
  -V(xc)+E(xc)   XCENC  =       114.18794389
  PAW double counting   =      3715.22610424    -3724.73285295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983809
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123225 eV

  energy without entropy =      -94.63123225  energy(sigma->0) =      -94.63123225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time    8.3181: real time    8.3505
    SETDIJ:  cpu time    0.2140: real time    0.2148
    TRIAL :  cpu time   66.6357: real time   66.9737
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   76.1267: real time   76.5000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4566991E-06  (-0.4894837E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76480734
  -exchange      EXHF   =        88.48731521
  -V(xc)+E(xc)   XCENC  =       114.18801127
  PAW double counting   =      3715.22638559    -3724.73313460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46974467
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123271 eV

  energy without entropy =      -94.63123271  energy(sigma->0) =      -94.63123271
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time    8.3341: real time    8.3542
    SETDIJ:  cpu time    0.2061: real time    0.2066
    TRIAL :  cpu time   66.6643: real time   66.8413
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   76.1618: real time   76.3618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2649053E-06  (-0.5268318E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76460236
  -exchange      EXHF   =        88.48730917
  -V(xc)+E(xc)   XCENC  =       114.18792601
  PAW double counting   =      3715.22609692    -3724.73284545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985857
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time    8.3187: real time    8.3485
    SETDIJ:  cpu time    0.2110: real time    0.2115
    TRIAL :  cpu time   66.4438: real time   66.8008
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9572
    --------------------------------------------
      LOOP:  cpu time   75.9314: real time   76.3209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2386273E-06  (-0.5289581E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76484144
  -exchange      EXHF   =        88.48731637
  -V(xc)+E(xc)   XCENC  =       114.18802667
  PAW double counting   =      3715.22642712    -3724.73317621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46972703
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123268 eV

  energy without entropy =      -94.63123268  energy(sigma->0) =      -94.63123268
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time    8.3710: real time    8.4011
    SETDIJ:  cpu time    0.1635: real time    0.1639
    TRIAL :  cpu time   66.4070: real time   66.7318
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   75.8978: real time   76.2555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3627292E-06  (-0.5116359E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76455702
  -exchange      EXHF   =        88.48730793
  -V(xc)+E(xc)   XCENC  =       114.18792783
  PAW double counting   =      3715.22601592    -3724.73276444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46990438
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123232 eV

  energy without entropy =      -94.63123232  energy(sigma->0) =      -94.63123232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time    8.3315: real time    8.3515
    SETDIJ:  cpu time    0.2120: real time    0.2126
    TRIAL :  cpu time   66.8569: real time   67.0250
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.3582: real time   76.5491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2927281E-06  (-0.5226844E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76478193
  -exchange      EXHF   =        88.48731435
  -V(xc)+E(xc)   XCENC  =       114.18798758
  PAW double counting   =      3715.22635274    -3724.73310170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46974549
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123261 eV

  energy without entropy =      -94.63123261  energy(sigma->0) =      -94.63123261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time    8.2919: real time    8.3503
    SETDIJ:  cpu time    0.2128: real time    0.2133
    TRIAL :  cpu time   66.5731: real time   66.7363
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   76.0383: real time   76.2627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1369081E-06  (-0.5754851E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472866
  -exchange      EXHF   =        88.48731316
  -V(xc)+E(xc)   XCENC  =       114.18797982
  PAW double counting   =      3715.22626337    -3724.73301221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978980
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123247 eV

  energy without entropy =      -94.63123247  energy(sigma->0) =      -94.63123247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time    8.3290: real time    8.3492
    SETDIJ:  cpu time    0.2022: real time    0.2027
    TRIAL :  cpu time   66.6845: real time   66.8557
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.1728: real time   76.3670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1167809E-06  (-0.5624012E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466461
  -exchange      EXHF   =        88.48731120
  -V(xc)+E(xc)   XCENC  =       114.18797012
  PAW double counting   =      3715.22619491    -3724.73294358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984225
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123236 eV

  energy without entropy =      -94.63123236  energy(sigma->0) =      -94.63123236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time    8.3269: real time    8.3473
    SETDIJ:  cpu time    0.2059: real time    0.2064
    TRIAL :  cpu time   66.7255: real time   66.8902
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9597: real time    0.9620
    --------------------------------------------
      LOOP:  cpu time   76.2202: real time   76.4081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1345084E-06  (-0.5306591E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472990
  -exchange      EXHF   =        88.48731286
  -V(xc)+E(xc)   XCENC  =       114.18796655
  PAW double counting   =      3715.22627350    -3724.73302239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977495
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time    8.3271: real time    8.3473
    SETDIJ:  cpu time    0.2102: real time    0.2107
    TRIAL :  cpu time   66.7384: real time   66.9103
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.2325: real time   76.4275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4946469E-07  (-0.5580740E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471839
  -exchange      EXHF   =        88.48731285
  -V(xc)+E(xc)   XCENC  =       114.18799335
  PAW double counting   =      3715.22625531    -3724.73300412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981328
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time    8.3301: real time    8.3511
    SETDIJ:  cpu time    0.2001: real time    0.2006
    TRIAL :  cpu time   66.7486: real time   66.9436
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.2367: real time   76.4555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2236325E-06  (-0.5435254E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76462942
  -exchange      EXHF   =        88.48731008
  -V(xc)+E(xc)   XCENC  =       114.18794235
  PAW double counting   =      3715.22611115    -3724.73285981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984841
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123222 eV

  energy without entropy =      -94.63123222  energy(sigma->0) =      -94.63123222
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time    8.3235: real time    8.3548
    SETDIJ:  cpu time    0.2032: real time    0.2037
    TRIAL :  cpu time   66.3383: real time   66.7927
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.8249: real time   76.3134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3764922E-06  (-0.4382592E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76481223
  -exchange      EXHF   =        88.48731543
  -V(xc)+E(xc)   XCENC  =       114.18800455
  PAW double counting   =      3715.22640648    -3724.73315550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46973317
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123260 eV

  energy without entropy =      -94.63123260  energy(sigma->0) =      -94.63123260
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time    8.3287: real time    8.3578
    SETDIJ:  cpu time    0.2008: real time    0.2013
    TRIAL :  cpu time   66.4465: real time   66.8662
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   75.9342: real time   76.3857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2348183E-06  (-0.5260337E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464748
  -exchange      EXHF   =        88.48731063
  -V(xc)+E(xc)   XCENC  =       114.18796064
  PAW double counting   =      3715.22613633    -3724.73288497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984935
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123236 eV

  energy without entropy =      -94.63123236  energy(sigma->0) =      -94.63123236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time    8.3361: real time    8.3567
    SETDIJ:  cpu time    0.2000: real time    0.2005
    TRIAL :  cpu time   66.7025: real time   66.8851
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   76.1963: real time   76.4022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1993521E-07  (-0.5336768E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469930
  -exchange      EXHF   =        88.48731199
  -V(xc)+E(xc)   XCENC  =       114.18797433
  PAW double counting   =      3715.22623419    -3724.73298295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981245
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123234 eV

  energy without entropy =      -94.63123234  energy(sigma->0) =      -94.63123234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time    8.3335: real time    8.3617
    SETDIJ:  cpu time    0.1947: real time    0.1952
    TRIAL :  cpu time   66.3892: real time   66.7412
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   75.8744: real time   76.2576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2292327E-06  (-0.4398972E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470616
  -exchange      EXHF   =        88.48731243
  -V(xc)+E(xc)   XCENC  =       114.18796785
  PAW double counting   =      3715.22622860    -3724.73297738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979975
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123257 eV

  energy without entropy =      -94.63123257  energy(sigma->0) =      -94.63123257
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time    8.3534: real time    8.3819
    SETDIJ:  cpu time    0.1733: real time    0.1737
    TRIAL :  cpu time   66.2674: real time   66.6330
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   75.7504: real time   76.1473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5158836E-07  (-0.4543999E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473284
  -exchange      EXHF   =        88.48731309
  -V(xc)+E(xc)   XCENC  =       114.18798041
  PAW double counting   =      3715.22626981    -3724.73301867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978616
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time    8.3307: real time    8.3508
    SETDIJ:  cpu time    0.2005: real time    0.2010
    TRIAL :  cpu time   66.6891: real time   66.9071
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   76.1779: real time   76.4201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1832314E-07  (-0.5010924E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473636
  -exchange      EXHF   =        88.48731315
  -V(xc)+E(xc)   XCENC  =       114.18798335
  PAW double counting   =      3715.22627506    -3724.73302393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978565
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123254 eV

  energy without entropy =      -94.63123254  energy(sigma->0) =      -94.63123254
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time    8.3258: real time    8.3460
    SETDIJ:  cpu time    0.2038: real time    0.2127
    TRIAL :  cpu time   66.4564: real time   66.8120
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.9460: real time   76.3331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1919161E-06  (-0.4749958E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464178
  -exchange      EXHF   =        88.48731038
  -V(xc)+E(xc)   XCENC  =       114.18795682
  PAW double counting   =      3715.22615137    -3724.73290001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985098
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123234 eV

  energy without entropy =      -94.63123234  energy(sigma->0) =      -94.63123234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time    8.3256: real time    8.3531
    SETDIJ:  cpu time    0.2067: real time    0.2072
    TRIAL :  cpu time   66.4182: real time   66.7577
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   75.9097: real time   76.2795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2899774E-06  (-0.3976425E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475010
  -exchange      EXHF   =        88.48731364
  -V(xc)+E(xc)   XCENC  =       114.18797988
  PAW double counting   =      3715.22629156    -3724.73304046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46976900
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123263 eV

  energy without entropy =      -94.63123263  energy(sigma->0) =      -94.63123263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time    8.3274: real time    8.3475
    SETDIJ:  cpu time    0.2052: real time    0.2057
    TRIAL :  cpu time   66.6836: real time   66.8469
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9601: real time    0.9625
    --------------------------------------------
      LOOP:  cpu time   76.1788: real time   76.3650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9366249E-07  (-0.3838342E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471111
  -exchange      EXHF   =        88.48731240
  -V(xc)+E(xc)   XCENC  =       114.18798035
  PAW double counting   =      3715.22624504    -3724.73299383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980724
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123254 eV

  energy without entropy =      -94.63123254  energy(sigma->0) =      -94.63123254
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time    8.3285: real time    8.3486
    SETDIJ:  cpu time    0.2042: real time    0.2047
    TRIAL :  cpu time   66.3849: real time   66.8230
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   75.8761: real time   76.3373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6726805E-07  (-0.4260637E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468574
  -exchange      EXHF   =        88.48731166
  -V(xc)+E(xc)   XCENC  =       114.18796778
  PAW double counting   =      3715.22620303    -3724.73295175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981930
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123247 eV

  energy without entropy =      -94.63123247  energy(sigma->0) =      -94.63123247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time    8.3236: real time    8.3517
    SETDIJ:  cpu time    0.2050: real time    0.2054
    TRIAL :  cpu time   66.3881: real time   66.8341
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   75.8756: real time   76.3525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1878470E-07  (-0.4462141E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469701
  -exchange      EXHF   =        88.48731217
  -V(xc)+E(xc)   XCENC  =       114.18797760
  PAW double counting   =      3715.22621542    -3724.73296416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981834
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time    8.3311: real time    8.3511
    SETDIJ:  cpu time    0.2023: real time    0.2028
    TRIAL :  cpu time   66.6636: real time   66.8523
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9554
    --------------------------------------------
      LOOP:  cpu time   76.1523: real time   76.3637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108174E-07  (-0.4224864E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470073
  -exchange      EXHF   =        88.48731213
  -V(xc)+E(xc)   XCENC  =       114.18797858
  PAW double counting   =      3715.22620680    -3724.73295559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981553
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time    8.3270: real time    8.3470
    SETDIJ:  cpu time    0.2054: real time    0.2059
    TRIAL :  cpu time   66.6376: real time   66.8505
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9603
    --------------------------------------------
      LOOP:  cpu time   76.1317: real time   76.3674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1382841E-07  (-0.4251267E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464994
  -exchange      EXHF   =        88.48731073
  -V(xc)+E(xc)   XCENC  =       114.18796413
  PAW double counting   =      3715.22614132    -3724.73289000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985057
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time    8.1949: real time    8.3563
    SETDIJ:  cpu time    0.1947: real time    0.1952
    TRIAL :  cpu time   66.4342: real time   66.7859
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   75.7810: real time   76.2968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407216E-07  (-0.4736138E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472782
  -exchange      EXHF   =        88.48731302
  -V(xc)+E(xc)   XCENC  =       114.18798720
  PAW double counting   =      3715.22624986    -3724.73299873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979789
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time    8.3301: real time    8.3503
    SETDIJ:  cpu time    0.1974: real time    0.1979
    TRIAL :  cpu time   66.5503: real time   66.7151
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.0360: real time   76.2238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8183770E-07  (-0.4220489E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463672
  -exchange      EXHF   =        88.48731017
  -V(xc)+E(xc)   XCENC  =       114.18794814
  PAW double counting   =      3715.22612153    -3724.73287018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984722
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123242 eV

  energy without entropy =      -94.63123242  energy(sigma->0) =      -94.63123242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time    8.3792: real time    8.3998
    SETDIJ:  cpu time    0.1513: real time    0.1517
    TRIAL :  cpu time   66.5662: real time   66.7715
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9516: real time    0.9540
    --------------------------------------------
      LOOP:  cpu time   76.0518: real time   76.2804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2240072E-06  (-0.3851114E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76478836
  -exchange      EXHF   =        88.48731484
  -V(xc)+E(xc)   XCENC  =       114.18800113
  PAW double counting   =      3715.22634067    -3724.73308968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46975310
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123265 eV

  energy without entropy =      -94.63123265  energy(sigma->0) =      -94.63123265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time    8.3197: real time    8.3474
    SETDIJ:  cpu time    0.2037: real time    0.2043
    TRIAL :  cpu time   66.7950: real time   66.9959
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.2772: real time   76.5085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1693279E-06  (-0.4081542E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465224
  -exchange      EXHF   =        88.48731076
  -V(xc)+E(xc)   XCENC  =       114.18794721
  PAW double counting   =      3715.22614077    -3724.73288939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983143
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123248 eV

  energy without entropy =      -94.63123248  energy(sigma->0) =      -94.63123248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time    8.3219: real time    8.3432
    SETDIJ:  cpu time    0.2111: real time    0.2116
    TRIAL :  cpu time   66.3662: real time   66.7328
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   75.8562: real time   76.2471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6972459E-07  (-0.4666848E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473846
  -exchange      EXHF   =        88.48731326
  -V(xc)+E(xc)   XCENC  =       114.18799635
  PAW double counting   =      3715.22629279    -3724.73304163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979670
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123255 eV

  energy without entropy =      -94.63123255  energy(sigma->0) =      -94.63123255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time    8.3229: real time    8.3503
    SETDIJ:  cpu time    0.2043: real time    0.2048
    TRIAL :  cpu time   66.4698: real time   66.8075
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   75.9525: real time   76.3204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1424846E-06  (-0.4158532E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467432
  -exchange      EXHF   =        88.48731156
  -V(xc)+E(xc)   XCENC  =       114.18795306
  PAW double counting   =      3715.22616550    -3724.73291426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981579
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123240 eV

  energy without entropy =      -94.63123240  energy(sigma->0) =      -94.63123240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time    8.3252: real time    8.3458
    SETDIJ:  cpu time    0.2043: real time    0.2048
    TRIAL :  cpu time   66.7466: real time   66.9120
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9594: real time    0.9617
    --------------------------------------------
      LOOP:  cpu time   76.2379: real time   76.4267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2105121E-06  (-0.3667840E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474539
  -exchange      EXHF   =        88.48731345
  -V(xc)+E(xc)   XCENC  =       114.18799812
  PAW double counting   =      3715.22629100    -3724.73303986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979178
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123261 eV

  energy without entropy =      -94.63123261  energy(sigma->0) =      -94.63123261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time    8.3253: real time    8.3457
    SETDIJ:  cpu time    0.2059: real time    0.2063
    TRIAL :  cpu time   66.3362: real time   66.6945
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   75.8249: real time   76.2064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1700500E-06  (-0.4096536E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463796
  -exchange      EXHF   =        88.48731037
  -V(xc)+E(xc)   XCENC  =       114.18795522
  PAW double counting   =      3715.22613376    -3724.73288238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985330
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time    8.3187: real time    8.3471
    SETDIJ:  cpu time    0.2078: real time    0.2083
    TRIAL :  cpu time   66.5735: real time   66.8223
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.0563: real time   76.3363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8292864E-07  (-0.4196613E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472427
  -exchange      EXHF   =        88.48731278
  -V(xc)+E(xc)   XCENC  =       114.18798506
  PAW double counting   =      3715.22625265    -3724.73300149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979910
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123253 eV

  energy without entropy =      -94.63123253  energy(sigma->0) =      -94.63123253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time    8.3184: real time    8.3486
    SETDIJ:  cpu time    0.2068: real time    0.2073
    TRIAL :  cpu time   66.4531: real time   66.8160
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   75.9369: real time   76.3329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7625340E-07  (-0.3947252E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467994
  -exchange      EXHF   =        88.48731162
  -V(xc)+E(xc)   XCENC  =       114.18796244
  PAW double counting   =      3715.22617558    -3724.73292437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981962
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time    8.3167: real time    8.3458
    SETDIJ:  cpu time    0.2104: real time    0.2109
    TRIAL :  cpu time   66.3987: real time   66.7291
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   75.8832: real time   76.2457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409903E-06  (-0.4210921E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472463
  -exchange      EXHF   =        88.48731275
  -V(xc)+E(xc)   XCENC  =       114.18799407
  PAW double counting   =      3715.22626682    -3724.73301562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980783
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123259 eV

  energy without entropy =      -94.63123259  energy(sigma->0) =      -94.63123259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time    8.3311: real time    8.3514
    SETDIJ:  cpu time    0.1943: real time    0.1947
    TRIAL :  cpu time   66.6270: real time   66.8073
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.1089: real time   76.3124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1395060E-06  (-0.3997999E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463395
  -exchange      EXHF   =        88.48731032
  -V(xc)+E(xc)   XCENC  =       114.18795036
  PAW double counting   =      3715.22611166    -3724.73286035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985234
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time    8.3253: real time    8.3535
    SETDIJ:  cpu time    0.1995: real time    0.2000
    TRIAL :  cpu time   66.6492: real time   66.8683
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9600: real time    0.9623
    --------------------------------------------
      LOOP:  cpu time   76.1375: real time   76.3875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1506714E-06  (-0.3789440E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472842
  -exchange      EXHF   =        88.48731311
  -V(xc)+E(xc)   XCENC  =       114.18798334
  PAW double counting   =      3715.22625253    -3724.73300138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979362
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123260 eV

  energy without entropy =      -94.63123260  energy(sigma->0) =      -94.63123260
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time    8.3263: real time    8.3467
    SETDIJ:  cpu time    0.1658: real time    0.2082
    TRIAL :  cpu time   66.7690: real time   66.9748
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   76.2204: real time   76.4914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7527842E-07  (-0.3267573E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470887
  -exchange      EXHF   =        88.48731226
  -V(xc)+E(xc)   XCENC  =       114.18797563
  PAW double counting   =      3715.22624494    -3724.73299374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980459
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123253 eV

  energy without entropy =      -94.63123253  energy(sigma->0) =      -94.63123253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time    8.3211: real time    8.3488
    SETDIJ:  cpu time    0.2008: real time    0.2013
    TRIAL :  cpu time   66.4064: real time   66.7619
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9424: real time    1.0943
    --------------------------------------------
      LOOP:  cpu time   75.8736: real time   76.4092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3781361E-07  (-0.3149919E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468771
  -exchange      EXHF   =        88.48731189
  -V(xc)+E(xc)   XCENC  =       114.18795672
  PAW double counting   =      3715.22617858    -3724.73292736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980646
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time    8.3283: real time    8.3486
    SETDIJ:  cpu time    0.2047: real time    0.2052
    TRIAL :  cpu time   66.5228: real time   66.6877
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.0157: real time   76.2037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1631252E-06  (-0.3549724E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76477001
  -exchange      EXHF   =        88.48731424
  -V(xc)+E(xc)   XCENC  =       114.18799980
  PAW double counting   =      3715.22632878    -3724.73307779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46976952
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123265 eV

  energy without entropy =      -94.63123265  energy(sigma->0) =      -94.63123265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time    8.3301: real time    8.3504
    SETDIJ:  cpu time    0.2014: real time    0.2018
    TRIAL :  cpu time   66.6196: real time   66.8167
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.1084: real time   76.3286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4429739E-07  (-0.3775141E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467121
  -exchange      EXHF   =        88.48731121
  -V(xc)+E(xc)   XCENC  =       114.18796143
  PAW double counting   =      3715.22617138    -3724.73292011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982715
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123261 eV

  energy without entropy =      -94.63123261  energy(sigma->0) =      -94.63123261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time    8.3216: real time    8.3512
    SETDIJ:  cpu time    0.1990: real time    0.1995
    TRIAL :  cpu time   66.4680: real time   66.8232
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   75.9466: real time   76.3344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4140020E-08  (-0.3494172E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468749
  -exchange      EXHF   =        88.48731178
  -V(xc)+E(xc)   XCENC  =       114.18796460
  PAW double counting   =      3715.22619292    -3724.73294173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981454
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123261 eV

  energy without entropy =      -94.63123261  energy(sigma->0) =      -94.63123261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time    8.3199: real time    8.3484
    SETDIJ:  cpu time    0.2097: real time    0.2102
    TRIAL :  cpu time   66.5296: real time   66.8398
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9572
    --------------------------------------------
      LOOP:  cpu time   76.0163: real time   76.3578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4529102E-07  (-0.3278249E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472822
  -exchange      EXHF   =        88.48731304
  -V(xc)+E(xc)   XCENC  =       114.18798940
  PAW double counting   =      3715.22626784    -3724.73301665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979991
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123266 eV

  energy without entropy =      -94.63123266  energy(sigma->0) =      -94.63123266
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time    8.3262: real time    8.3463
    SETDIJ:  cpu time    0.2142: real time    0.2147
    TRIAL :  cpu time   66.5433: real time   66.7325
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.0442: real time   76.2564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1337962E-06  (-0.4035100E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468531
  -exchange      EXHF   =        88.48731164
  -V(xc)+E(xc)   XCENC  =       114.18796781
  PAW double counting   =      3715.22620697    -3724.73295567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981981
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time    8.3166: real time    8.3461
    SETDIJ:  cpu time    0.2110: real time    0.2115
    TRIAL :  cpu time   66.5837: real time   66.9481
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.0678: real time   76.4645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5088623E-07  (-0.4314178E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470587
  -exchange      EXHF   =        88.48731237
  -V(xc)+E(xc)   XCENC  =       114.18798441
  PAW double counting   =      3715.22621930    -3724.73296807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981655
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123258 eV

  energy without entropy =      -94.63123258  energy(sigma->0) =      -94.63123258
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time    8.3195: real time    8.3505
    SETDIJ:  cpu time    0.2030: real time    0.2034
    TRIAL :  cpu time   66.4351: real time   66.8220
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   75.9172: real time   76.3379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1245007E-06  (-0.3321913E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464962
  -exchange      EXHF   =        88.48731053
  -V(xc)+E(xc)   XCENC  =       114.18794591
  PAW double counting   =      3715.22613281    -3724.73288149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983244
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time    8.3332: real time    8.3534
    SETDIJ:  cpu time    0.2039: real time    0.2044
    TRIAL :  cpu time   66.5129: real time   66.7861
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.0078: real time   76.3042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1651620E-06  (-0.3544079E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035857 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76476774
  -exchange      EXHF   =        88.48731411
  -V(xc)+E(xc)   XCENC  =       114.18802122
  PAW double counting   =      3715.22633036    -3724.73307928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979312
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123262 eV

  energy without entropy =      -94.63123262  energy(sigma->0) =      -94.63123262
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time    8.3310: real time    8.3512
    SETDIJ:  cpu time    0.1976: real time    0.2056
    TRIAL :  cpu time   66.3890: real time   66.8371
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   75.8760: real time   76.3547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3780301E-06  (-0.3991638E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76455412
  -exchange      EXHF   =        88.48730794
  -V(xc)+E(xc)   XCENC  =       114.18792226
  PAW double counting   =      3715.22598891    -3724.73273738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46990170
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123224 eV

  energy without entropy =      -94.63123224  energy(sigma->0) =      -94.63123224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time    8.3215: real time    8.3490
    SETDIJ:  cpu time    0.2035: real time    0.2040
    TRIAL :  cpu time   66.4623: real time   66.7984
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.9501: real time   76.3166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3570094E-06  (-0.3642385E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76476580
  -exchange      EXHF   =        88.48731417
  -V(xc)+E(xc)   XCENC  =       114.18800156
  PAW double counting   =      3715.22630209    -3724.73305105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977540
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123259 eV

  energy without entropy =      -94.63123259  energy(sigma->0) =      -94.63123259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time    8.3302: real time    8.3503
    SETDIJ:  cpu time    0.2032: real time    0.2037
    TRIAL :  cpu time   66.7691: real time   66.9378
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0912: real time    1.0981
    --------------------------------------------
      LOOP:  cpu time   76.3961: real time   76.5924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9398991E-07  (-0.3276975E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469187
  -exchange      EXHF   =        88.48731183
  -V(xc)+E(xc)   XCENC  =       114.18795822
  PAW double counting   =      3715.22620329    -3724.73295209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980373
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time    8.3212: real time    8.3414
    SETDIJ:  cpu time    0.2087: real time    0.2092
    TRIAL :  cpu time   69.0637: real time   69.4625
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   78.5508: real time   78.9726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9181076E-07  (-0.3396954E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473807
  -exchange      EXHF   =        88.48731326
  -V(xc)+E(xc)   XCENC  =       114.18799580
  PAW double counting   =      3715.22628347    -3724.73303236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979654
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123259 eV

  energy without entropy =      -94.63123259  energy(sigma->0) =      -94.63123259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time    8.3129: real time    8.3431
    SETDIJ:  cpu time    0.2096: real time    0.2101
    TRIAL :  cpu time   66.4954: real time   66.8328
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   75.9770: real time   76.3476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1340113E-06  (-0.3635483E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464547
  -exchange      EXHF   =        88.48731049
  -V(xc)+E(xc)   XCENC  =       114.18794719
  PAW double counting   =      3715.22611951    -3724.73286821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983781
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time    8.3230: real time    8.3432
    SETDIJ:  cpu time    0.2072: real time    0.2077
    TRIAL :  cpu time   66.8918: real time   67.0619
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.3806: real time   76.5738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364274E-06  (-0.3735767E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473756
  -exchange      EXHF   =        88.48731328
  -V(xc)+E(xc)   XCENC  =       114.18800124
  PAW double counting   =      3715.22626694    -3724.73301582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980252
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123260 eV

  energy without entropy =      -94.63123260  energy(sigma->0) =      -94.63123260
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time    8.4626: real time    8.4855
    SETDIJ:  cpu time    0.0628: real time    0.0629
    TRIAL :  cpu time   66.3360: real time   66.7287
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   75.8180: real time   76.2362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1303156E-06  (-0.4124254E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464151
  -exchange      EXHF   =        88.48731050
  -V(xc)+E(xc)   XCENC  =       114.18794422
  PAW double counting   =      3715.22611244    -3724.73286115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983881
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time    8.3117: real time    8.3424
    SETDIJ:  cpu time    0.2053: real time    0.2058
    TRIAL :  cpu time   66.4142: real time   66.7695
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   75.8907: real time   76.2796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1653220E-06  (-0.3741772E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474468
  -exchange      EXHF   =        88.48731344
  -V(xc)+E(xc)   XCENC  =       114.18799643
  PAW double counting   =      3715.22628514    -3724.73303400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979082
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123263 eV

  energy without entropy =      -94.63123263  energy(sigma->0) =      -94.63123263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time    8.3235: real time    8.3437
    SETDIJ:  cpu time    0.2074: real time    0.2079
    TRIAL :  cpu time   66.5187: real time   66.6828
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   76.0085: real time   76.1957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1358344E-06  (-0.3291370E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467992
  -exchange      EXHF   =        88.48731159
  -V(xc)+E(xc)   XCENC  =       114.18797177
  PAW double counting   =      3715.22618101    -3724.73292976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982903
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time    8.3241: real time    8.3450
    SETDIJ:  cpu time    0.2081: real time    0.2086
    TRIAL :  cpu time   66.7885: real time   67.0033
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9529: real time    0.9552
    --------------------------------------------
      LOOP:  cpu time   76.2759: real time   76.5143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4855201E-07  (-0.3748858E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464567
  -exchange      EXHF   =        88.48731061
  -V(xc)+E(xc)   XCENC  =       114.18795157
  PAW double counting   =      3715.22612098    -3724.73286964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984214
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time    8.1875: real time    8.3489
    SETDIJ:  cpu time    0.2039: real time    0.2044
    TRIAL :  cpu time   66.3350: real time   66.6923
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   75.6850: real time   76.2067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2673610E-06  (-0.4188465E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76476993
  -exchange      EXHF   =        88.48731412
  -V(xc)+E(xc)   XCENC  =       114.18801412
  PAW double counting   =      3715.22632040    -3724.73306934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978392
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123271 eV

  energy without entropy =      -94.63123271  energy(sigma->0) =      -94.63123271
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time    8.3273: real time    8.3475
    SETDIJ:  cpu time    0.2083: real time    0.2088
    TRIAL :  cpu time   66.6611: real time   66.8787
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9594: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   76.1587: real time   76.3992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3235705E-06  (-0.3902308E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76461184
  -exchange      EXHF   =        88.48730956
  -V(xc)+E(xc)   XCENC  =       114.18794538
  PAW double counting   =      3715.22606036    -3724.73280894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46986874
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123239 eV

  energy without entropy =      -94.63123239  energy(sigma->0) =      -94.63123239
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time    8.2414: real time    8.3418
    SETDIJ:  cpu time    0.2092: real time    0.2097
    TRIAL :  cpu time   66.3241: real time   66.6144
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9588
    --------------------------------------------
      LOOP:  cpu time   75.7345: real time   76.1280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2542265E-07  (-0.3388457E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468713
  -exchange      EXHF   =        88.48731184
  -V(xc)+E(xc)   XCENC  =       114.18798199
  PAW double counting   =      3715.22619095    -3724.73293970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983220
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123241 eV

  energy without entropy =      -94.63123241  energy(sigma->0) =      -94.63123241
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time    8.3183: real time    8.3459
    SETDIJ:  cpu time    0.2013: real time    0.2018
    TRIAL :  cpu time   66.4811: real time   67.0151
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   75.9585: real time   76.5229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2886054E-07  (-0.3437705E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467806
  -exchange      EXHF   =        88.48731162
  -V(xc)+E(xc)   XCENC  =       114.18797122
  PAW double counting   =      3715.22617039    -3724.73291919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983027
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time    8.3228: real time    8.3431
    SETDIJ:  cpu time    0.2123: real time    0.2129
    TRIAL :  cpu time   66.6889: real time   66.8538
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9567
    --------------------------------------------
      LOOP:  cpu time   76.1811: real time   76.3691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6136816E-07  (-0.3261859E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471531
  -exchange      EXHF   =        88.48731245
  -V(xc)+E(xc)   XCENC  =       114.18796850
  PAW double counting   =      3715.22621893    -3724.73296772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979120
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123251 eV

  energy without entropy =      -94.63123251  energy(sigma->0) =      -94.63123251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time    8.3238: real time    8.3439
    SETDIJ:  cpu time    0.2164: real time    0.2170
    TRIAL :  cpu time   66.6798: real time   66.8796
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9526: real time    0.9551
    --------------------------------------------
      LOOP:  cpu time   76.1755: real time   76.3984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9020823E-08  (-0.3333592E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470858
  -exchange      EXHF   =        88.48731250
  -V(xc)+E(xc)   XCENC  =       114.18798965
  PAW double counting   =      3715.22623854    -3724.73298732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981912
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time    8.2830: real time    8.3759
    SETDIJ:  cpu time    0.1753: real time    0.1758
    TRIAL :  cpu time   66.4562: real time   66.9142
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   75.8732: real time   76.4268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6095115E-07  (-0.2986169E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465476
  -exchange      EXHF   =        88.48731087
  -V(xc)+E(xc)   XCENC  =       114.18795383
  PAW double counting   =      3715.22613029    -3724.73287898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983553
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time    8.2810: real time    8.4535
    SETDIJ:  cpu time    0.0997: real time    0.0999
    TRIAL :  cpu time   66.4075: real time   66.6625
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   75.7444: real time   76.1745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2505126E-06  (-0.3220443E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474969
  -exchange      EXHF   =        88.48731352
  -V(xc)+E(xc)   XCENC  =       114.18798811
  PAW double counting   =      3715.22626856    -3724.73301747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977756
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123269 eV

  energy without entropy =      -94.63123269  energy(sigma->0) =      -94.63123269
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time    8.3268: real time    8.3471
    SETDIJ:  cpu time    0.2054: real time    0.2059
    TRIAL :  cpu time   66.6515: real time   66.8397
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.1408: real time   76.3521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1468543E-06  (-0.3219652E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468002
  -exchange      EXHF   =        88.48731150
  -V(xc)+E(xc)   XCENC  =       114.18797112
  PAW double counting   =      3715.22619249    -3724.73294121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982825
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123254 eV

  energy without entropy =      -94.63123254  energy(sigma->0) =      -94.63123254
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time    8.3221: real time    8.3497
    SETDIJ:  cpu time    0.2021: real time    0.2026
    TRIAL :  cpu time   66.4895: real time   66.8544
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   75.9719: real time   76.3672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4902176E-07  (-0.2851013E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469310
  -exchange      EXHF   =        88.48731181
  -V(xc)+E(xc)   XCENC  =       114.18796631
  PAW double counting   =      3715.22620035    -3724.73294911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981059
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time    8.3256: real time    8.3459
    SETDIJ:  cpu time    0.2076: real time    0.2081
    TRIAL :  cpu time   66.4136: real time   66.7428
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   75.9038: real time   76.2562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6595064E-07  (-0.2547976E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472398
  -exchange      EXHF   =        88.48731294
  -V(xc)+E(xc)   XCENC  =       114.18798807
  PAW double counting   =      3715.22624991    -3724.73299872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980262
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123256 eV

  energy without entropy =      -94.63123256  energy(sigma->0) =      -94.63123256
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time    8.3316: real time    8.3517
    SETDIJ:  cpu time    0.2022: real time    0.2027
    TRIAL :  cpu time   66.5845: real time   66.7627
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9522: real time    0.9545
    --------------------------------------------
      LOOP:  cpu time   76.0737: real time   76.2749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1063681E-06  (-0.2706002E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468005
  -exchange      EXHF   =        88.48731154
  -V(xc)+E(xc)   XCENC  =       114.18797573
  PAW double counting   =      3715.22617700    -3724.73292579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983271
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time    8.3166: real time    8.3446
    SETDIJ:  cpu time    0.2030: real time    0.2034
    TRIAL :  cpu time   66.3471: real time   66.7067
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9465: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.8185: real time   76.2201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3615378E-07  (-0.2404953E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465009
  -exchange      EXHF   =        88.48731060
  -V(xc)+E(xc)   XCENC  =       114.18794596
  PAW double counting   =      3715.22611840    -3724.73286705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983215
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time    8.3313: real time    8.3515
    SETDIJ:  cpu time    0.2008: real time    0.2013
    TRIAL :  cpu time   66.4207: real time   66.7579
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   75.9083: real time   76.2685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2297820E-06  (-0.2889713E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76477660
  -exchange      EXHF   =        88.48731442
  -V(xc)+E(xc)   XCENC  =       114.18801710
  PAW double counting   =      3715.22631950    -3724.73306847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978051
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123272 eV

  energy without entropy =      -94.63123272  energy(sigma->0) =      -94.63123272
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time    8.3255: real time    8.3456
    SETDIJ:  cpu time    0.2074: real time    0.2079
    TRIAL :  cpu time   66.8435: real time   67.0132
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.3328: real time   76.5255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3516702E-06  (-0.3083107E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76459087
  -exchange      EXHF   =        88.48730894
  -V(xc)+E(xc)   XCENC  =       114.18793145
  PAW double counting   =      3715.22604407    -3724.73279265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46987514
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123236 eV

  energy without entropy =      -94.63123236  energy(sigma->0) =      -94.63123236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time    8.3188: real time    8.3501
    SETDIJ:  cpu time    0.2002: real time    0.2007
    TRIAL :  cpu time   66.5301: real time   66.8824
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.0076: real time   76.3939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2497309E-06  (-0.2565334E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475607
  -exchange      EXHF   =        88.48731378
  -V(xc)+E(xc)   XCENC  =       114.18799550
  PAW double counting   =      3715.22628714    -3724.73303609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977871
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123261 eV

  energy without entropy =      -94.63123261  energy(sigma->0) =      -94.63123261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time    8.3124: real time    8.3430
    SETDIJ:  cpu time    0.2107: real time    0.2113
    TRIAL :  cpu time   66.4755: real time   66.8126
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   75.9558: real time   76.3264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1762091E-06  (-0.2727621E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468177
  -exchange      EXHF   =        88.48731167
  -V(xc)+E(xc)   XCENC  =       114.18797995
  PAW double counting   =      3715.22618023    -3724.73292901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983535
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time    8.3413: real time    8.3615
    SETDIJ:  cpu time    0.1865: real time    0.1870
    TRIAL :  cpu time   66.5835: real time   66.7484
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   76.0708: real time   76.2587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2211027E-07  (-0.2657846E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465253
  -exchange      EXHF   =        88.48731079
  -V(xc)+E(xc)   XCENC  =       114.18794614
  PAW double counting   =      3715.22613570    -3724.73288437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983002
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time    8.4458: real time    8.4690
    SETDIJ:  cpu time    0.0730: real time    0.0732
    TRIAL :  cpu time   66.4527: real time   66.8164
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   75.9280: real time   76.3175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2134871E-06  (-0.2276052E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475525
  -exchange      EXHF   =        88.48731374
  -V(xc)+E(xc)   XCENC  =       114.18798859
  PAW double counting   =      3715.22628406    -3724.73303301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977264
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123267 eV

  energy without entropy =      -94.63123267  energy(sigma->0) =      -94.63123267
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time    8.3164: real time    8.3444
    SETDIJ:  cpu time    0.2012: real time    0.2017
    TRIAL :  cpu time   66.5010: real time   66.8469
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   75.9767: real time   76.3534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8618008E-07  (-0.2685315E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473711
  -exchange      EXHF   =        88.48731315
  -V(xc)+E(xc)   XCENC  =       114.18800474
  PAW double counting   =      3715.22625842    -3724.73300731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980632
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123259 eV

  energy without entropy =      -94.63123259  energy(sigma->0) =      -94.63123259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time    8.3212: real time    8.3415
    SETDIJ:  cpu time    0.2070: real time    0.2075
    TRIAL :  cpu time   66.9006: real time   67.0660
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9530: real time    0.9554
    --------------------------------------------
      LOOP:  cpu time   76.3833: real time   76.5717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2841803E-06  (-0.2185878E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76457607
  -exchange      EXHF   =        88.48730848
  -V(xc)+E(xc)   XCENC  =       114.18792319
  PAW double counting   =      3715.22602248    -3724.73277098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46988125
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123230 eV

  energy without entropy =      -94.63123230  energy(sigma->0) =      -94.63123230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time    8.3251: real time    8.3451
    SETDIJ:  cpu time    0.2031: real time    0.2036
    TRIAL :  cpu time   66.5164: real time   66.7291
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   76.0049: real time   76.2405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3343844E-06  (-0.2295821E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475022
  -exchange      EXHF   =        88.48731366
  -V(xc)+E(xc)   XCENC  =       114.18800792
  PAW double counting   =      3715.22627870    -3724.73302760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979695
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123264 eV

  energy without entropy =      -94.63123264  energy(sigma->0) =      -94.63123264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time    8.1904: real time    8.3521
    SETDIJ:  cpu time    0.1999: real time    0.2004
    TRIAL :  cpu time   66.3660: real time   66.7192
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   75.7145: real time   76.2322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1778772E-06  (-0.2461968E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466270
  -exchange      EXHF   =        88.48731097
  -V(xc)+E(xc)   XCENC  =       114.18794431
  PAW double counting   =      3715.22614093    -3724.73288959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981822
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time    8.3264: real time    8.3467
    SETDIJ:  cpu time    0.2053: real time    0.2058
    TRIAL :  cpu time   66.6732: real time   66.8384
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.1592: real time   76.3476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4336789E-07  (-0.2540974E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473966
  -exchange      EXHF   =        88.48731349
  -V(xc)+E(xc)   XCENC  =       114.18799943
  PAW double counting   =      3715.22626245    -3724.73301136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979870
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time    8.3646: real time    8.3848
    SETDIJ:  cpu time    0.1682: real time    0.1686
    TRIAL :  cpu time   66.5823: real time   66.7860
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.0725: real time   76.2991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2502475E-08  (-0.2876663E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468280
  -exchange      EXHF   =        88.48731152
  -V(xc)+E(xc)   XCENC  =       114.18797230
  PAW double counting   =      3715.22617945    -3724.73292821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982662
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time    8.3204: real time    8.3478
    SETDIJ:  cpu time    0.2061: real time    0.2066
    TRIAL :  cpu time   66.3649: real time   66.8721
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   75.8489: real time   76.3864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7604240E-07  (-0.2604671E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465142
  -exchange      EXHF   =        88.48731069
  -V(xc)+E(xc)   XCENC  =       114.18795138
  PAW double counting   =      3715.22612994    -3724.73287860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983626
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time    8.3288: real time    8.3491
    SETDIJ:  cpu time    0.2008: real time    0.2013
    TRIAL :  cpu time   66.7637: real time   66.9292
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.2523: real time   76.4408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446624E-06  (-0.2238561E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474067
  -exchange      EXHF   =        88.48731342
  -V(xc)+E(xc)   XCENC  =       114.18799951
  PAW double counting   =      3715.22626560    -3724.73301450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979778
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123257 eV

  energy without entropy =      -94.63123257  energy(sigma->0) =      -94.63123257
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time    8.3305: real time    8.3508
    SETDIJ:  cpu time    0.2067: real time    0.2072
    TRIAL :  cpu time   66.5321: real time   66.7293
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.0272: real time   76.2476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1257758E-06  (-0.2371236E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466669
  -exchange      EXHF   =        88.48731112
  -V(xc)+E(xc)   XCENC  =       114.18796615
  PAW double counting   =      3715.22615676    -3724.73290546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983618
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time    8.3137: real time    8.3412
    SETDIJ:  cpu time    0.2149: real time    0.2154
    TRIAL :  cpu time   66.4472: real time   66.8241
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   75.9344: real time   76.3417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1211220E-07  (-0.2226020E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467820
  -exchange      EXHF   =        88.48731144
  -V(xc)+E(xc)   XCENC  =       114.18795437
  PAW double counting   =      3715.22617111    -3724.73291984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981318
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time    8.3346: real time    8.3549
    SETDIJ:  cpu time    0.0620: real time    0.2041
    TRIAL :  cpu time   66.6700: real time   66.8359
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.0244: real time   76.3549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1481349E-06  (-0.2403852E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475671
  -exchange      EXHF   =        88.48731383
  -V(xc)+E(xc)   XCENC  =       114.18800481
  PAW double counting   =      3715.22630027    -3724.73304919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978746
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123261 eV

  energy without entropy =      -94.63123261  energy(sigma->0) =      -94.63123261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time    8.3311: real time    8.3516
    SETDIJ:  cpu time    0.2034: real time    0.2038
    TRIAL :  cpu time   66.5698: real time   66.7557
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.0618: real time   76.2709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1657927E-06  (-0.2435096E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464586
  -exchange      EXHF   =        88.48731057
  -V(xc)+E(xc)   XCENC  =       114.18796199
  PAW double counting   =      3715.22611202    -3724.73286072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985228
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time    8.3234: real time    8.3510
    SETDIJ:  cpu time    0.2048: real time    0.2053
    TRIAL :  cpu time   66.3541: real time   66.7126
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9472: real time    0.9603
    --------------------------------------------
      LOOP:  cpu time   75.8326: real time   76.2322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2586921E-07  (-0.2317689E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467090
  -exchange      EXHF   =        88.48731133
  -V(xc)+E(xc)   XCENC  =       114.18795363
  PAW double counting   =      3715.22615394    -3724.73290266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981959
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123242 eV

  energy without entropy =      -94.63123242  energy(sigma->0) =      -94.63123242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time    8.3289: real time    8.3490
    SETDIJ:  cpu time    0.2069: real time    0.2073
    TRIAL :  cpu time   66.3917: real time   66.7101
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   75.8852: real time   76.2265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1451854E-06  (-0.2487933E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474774
  -exchange      EXHF   =        88.48731355
  -V(xc)+E(xc)   XCENC  =       114.18800807
  PAW double counting   =      3715.22627905    -3724.73302796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979938
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123256 eV

  energy without entropy =      -94.63123256  energy(sigma->0) =      -94.63123256
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time    8.3375: real time    8.3575
    SETDIJ:  cpu time    0.1957: real time    0.1961
    TRIAL :  cpu time   66.6172: real time   66.7937
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.1073: real time   76.3066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1014582E-06  (-0.2480954E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465465
  -exchange      EXHF   =        88.48731087
  -V(xc)+E(xc)   XCENC  =       114.18794625
  PAW double counting   =      3715.22612532    -3724.73287401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982808
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time    8.3160: real time    8.3455
    SETDIJ:  cpu time    0.2042: real time    0.2046
    TRIAL :  cpu time   66.3100: real time   66.6699
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   75.7873: real time   76.1796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1252315E-06  (-0.2066859E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472133
  -exchange      EXHF   =        88.48731275
  -V(xc)+E(xc)   XCENC  =       114.18799103
  PAW double counting   =      3715.22624521    -3724.73299402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980807
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123259 eV

  energy without entropy =      -94.63123259  energy(sigma->0) =      -94.63123259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time    8.3301: real time    8.3580
    SETDIJ:  cpu time    0.1905: real time    0.1910
    TRIAL :  cpu time   66.4790: real time   66.8087
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   75.9577: real time   76.3182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1721646E-06  (-0.2343714E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466946
  -exchange      EXHF   =        88.48731124
  -V(xc)+E(xc)   XCENC  =       114.18796832
  PAW double counting   =      3715.22616709    -3724.73291584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983561
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123241 eV

  energy without entropy =      -94.63123241  energy(sigma->0) =      -94.63123241
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time    8.3275: real time    8.3475
    SETDIJ:  cpu time    0.2129: real time    0.2134
    TRIAL :  cpu time   66.5357: real time   66.7771
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.0344: real time   76.2986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7678955E-07  (-0.2255814E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468307
  -exchange      EXHF   =        88.48731173
  -V(xc)+E(xc)   XCENC  =       114.18797070
  PAW double counting   =      3715.22617075    -3724.73291950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982495
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time    8.3230: real time    8.3537
    SETDIJ:  cpu time    0.1952: real time    0.1956
    TRIAL :  cpu time   66.5650: real time   67.0094
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.0396: real time   76.5174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6054597E-07  (-0.2230461E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472035
  -exchange      EXHF   =        88.48731268
  -V(xc)+E(xc)   XCENC  =       114.18799016
  PAW double counting   =      3715.22622917    -3724.73297803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980802
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123255 eV

  energy without entropy =      -94.63123255  energy(sigma->0) =      -94.63123255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time    8.3184: real time    8.3459
    SETDIJ:  cpu time    0.2081: real time    0.2086
    TRIAL :  cpu time   66.4071: real time   66.7549
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   75.8919: real time   76.2706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2360894E-06  (-0.1984987E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463822
  -exchange      EXHF   =        88.48731037
  -V(xc)+E(xc)   XCENC  =       114.18794463
  PAW double counting   =      3715.22610946    -3724.73285809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984230
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123231 eV

  energy without entropy =      -94.63123231  energy(sigma->0) =      -94.63123231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time    8.3378: real time    8.3587
    SETDIJ:  cpu time    0.1943: real time    0.1948
    TRIAL :  cpu time   66.5942: real time   66.7616
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   76.0893: real time   76.2804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2287811E-06  (-0.2311168E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474421
  -exchange      EXHF   =        88.48731345
  -V(xc)+E(xc)   XCENC  =       114.18799748
  PAW double counting   =      3715.22627572    -3724.73302457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979226
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123254 eV

  energy without entropy =      -94.63123254  energy(sigma->0) =      -94.63123254
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time    8.3275: real time    8.3483
    SETDIJ:  cpu time    0.2020: real time    0.2025
    TRIAL :  cpu time   66.3805: real time   66.8223
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   75.8658: real time   76.3311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4681397E-07  (-0.2712495E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468419
  -exchange      EXHF   =        88.48731171
  -V(xc)+E(xc)   XCENC  =       114.18795989
  PAW double counting   =      3715.22618544    -3724.73293421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981298
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time    8.3211: real time    8.3492
    SETDIJ:  cpu time    0.2050: real time    0.2054
    TRIAL :  cpu time   66.3253: real time   66.7774
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   75.8084: real time   76.2915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5697848E-07  (-0.2628939E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472077
  -exchange      EXHF   =        88.48731271
  -V(xc)+E(xc)   XCENC  =       114.18799247
  PAW double counting   =      3715.22622923    -3724.73297809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980995
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123255 eV

  energy without entropy =      -94.63123255  energy(sigma->0) =      -94.63123255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time    8.3316: real time    8.3520
    SETDIJ:  cpu time    0.2005: real time    0.2010
    TRIAL :  cpu time   66.5693: real time   66.8075
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.0591: real time   76.3206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1926801E-06  (-0.2273447E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465122
  -exchange      EXHF   =        88.48731068
  -V(xc)+E(xc)   XCENC  =       114.18794880
  PAW double counting   =      3715.22612890    -3724.73287758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983378
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123236 eV

  energy without entropy =      -94.63123236  energy(sigma->0) =      -94.63123236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time    8.3247: real time    8.3462
    SETDIJ:  cpu time    0.2013: real time    0.2017
    TRIAL :  cpu time   66.5988: real time   66.8490
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.0838: real time   76.3583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1786548E-06  (-0.2438692E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472636
  -exchange      EXHF   =        88.48731287
  -V(xc)+E(xc)   XCENC  =       114.18800086
  PAW double counting   =      3715.22624981    -3724.73299860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981296
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123254 eV

  energy without entropy =      -94.63123254  energy(sigma->0) =      -94.63123254
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time    8.1889: real time    8.3505
    SETDIJ:  cpu time    0.1998: real time    0.2003
    TRIAL :  cpu time   66.5482: real time   66.8243
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   75.8939: real time   76.3345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1205390E-06  (-0.2320891E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465549
  -exchange      EXHF   =        88.48731092
  -V(xc)+E(xc)   XCENC  =       114.18795103
  PAW double counting   =      3715.22612567    -3724.73287436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983203
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123242 eV

  energy without entropy =      -94.63123242  energy(sigma->0) =      -94.63123242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time    8.3194: real time    8.3495
    SETDIJ:  cpu time    0.2078: real time    0.2083
    TRIAL :  cpu time   66.3014: real time   66.7582
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9605: real time    0.9629
    --------------------------------------------
      LOOP:  cpu time   75.7925: real time   76.2823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9588757E-07  (-0.2134023E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471901
  -exchange      EXHF   =        88.48731279
  -V(xc)+E(xc)   XCENC  =       114.18798981
  PAW double counting   =      3715.22622808    -3724.73297691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980913
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123251 eV

  energy without entropy =      -94.63123251  energy(sigma->0) =      -94.63123251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time    8.2799: real time    8.3868
    SETDIJ:  cpu time    0.1691: real time    0.1695
    TRIAL :  cpu time   66.4360: real time   66.7666
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   75.8427: real time   76.2830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1382432E-08  (-0.2462632E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468370
  -exchange      EXHF   =        88.48731159
  -V(xc)+E(xc)   XCENC  =       114.18797111
  PAW double counting   =      3715.22617105    -3724.73291981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982459
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time    8.3307: real time    8.3508
    SETDIJ:  cpu time    0.2013: real time    0.2018
    TRIAL :  cpu time   66.7151: real time   66.8843
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9518: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.2014: real time   76.3958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212493E-07  (-0.2503973E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468798
  -exchange      EXHF   =        88.48731171
  -V(xc)+E(xc)   XCENC  =       114.18796925
  PAW double counting   =      3715.22618033    -3724.73292910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981859
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123253 eV

  energy without entropy =      -94.63123253  energy(sigma->0) =      -94.63123253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time    8.3279: real time    8.3480
    SETDIJ:  cpu time    0.2094: real time    0.2099
    TRIAL :  cpu time   66.3496: real time   66.7265
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   75.8447: real time   76.2446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2458501E-07  (-0.2283450E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469257
  -exchange      EXHF   =        88.48731187
  -V(xc)+E(xc)   XCENC  =       114.18796698
  PAW double counting   =      3715.22619327    -3724.73294200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981196
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123255 eV

  energy without entropy =      -94.63123255  energy(sigma->0) =      -94.63123255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time    8.3256: real time    8.3530
    SETDIJ:  cpu time    0.2043: real time    0.2048
    TRIAL :  cpu time   66.5840: real time   66.9343
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.0708: real time   76.4512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7895051E-07  (-0.2274616E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472981
  -exchange      EXHF   =        88.48731312
  -V(xc)+E(xc)   XCENC  =       114.18799171
  PAW double counting   =      3715.22624557    -3724.73299443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980064
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123263 eV

  energy without entropy =      -94.63123263  energy(sigma->0) =      -94.63123263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time    8.3300: real time    8.3507
    SETDIJ:  cpu time    0.2045: real time    0.2050
    TRIAL :  cpu time   66.7544: real time   66.9180
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9593: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   76.2516: real time   76.4388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8234065E-07  (-0.2457739E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466952
  -exchange      EXHF   =        88.48731120
  -V(xc)+E(xc)   XCENC  =       114.18798271
  PAW double counting   =      3715.22615545    -3724.73290418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985005
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123255 eV

  energy without entropy =      -94.63123255  energy(sigma->0) =      -94.63123255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time    8.3287: real time    8.3494
    SETDIJ:  cpu time    0.2045: real time    0.2049
    TRIAL :  cpu time   66.5054: real time   66.8730
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   75.9954: real time   76.3864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1039575E-06  (-0.2537269E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76461975
  -exchange      EXHF   =        88.48730979
  -V(xc)+E(xc)   XCENC  =       114.18794003
  PAW double counting   =      3715.22607197    -3724.73282055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985578
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time    8.3275: real time    8.3560
    SETDIJ:  cpu time    0.1960: real time    0.1965
    TRIAL :  cpu time   66.3743: real time   66.7241
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   75.8552: real time   76.2363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2308943E-06  (-0.2333800E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473301
  -exchange      EXHF   =        88.48731308
  -V(xc)+E(xc)   XCENC  =       114.18799991
  PAW double counting   =      3715.22625009    -3724.73299894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980565
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123268 eV

  energy without entropy =      -94.63123268  energy(sigma->0) =      -94.63123268
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time    8.3308: real time    8.3515
    SETDIJ:  cpu time    0.2053: real time    0.2058
    TRIAL :  cpu time   66.7066: real time   66.8698
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.2028: real time   76.3895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1427029E-06  (-0.2010543E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467495
  -exchange      EXHF   =        88.48731144
  -V(xc)+E(xc)   XCENC  =       114.18797445
  PAW double counting   =      3715.22615738    -3724.73290611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983658
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123253 eV

  energy without entropy =      -94.63123253  energy(sigma->0) =      -94.63123253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time    8.3268: real time    8.3472
    SETDIJ:  cpu time    0.2077: real time    0.2082
    TRIAL :  cpu time   66.5990: real time   66.8134
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.0889: real time   76.3265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1478611E-07  (-0.1933216E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466406
  -exchange      EXHF   =        88.48731099
  -V(xc)+E(xc)   XCENC  =       114.18795350
  PAW double counting   =      3715.22613951    -3724.73288824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982606
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time    8.1944: real time    8.3561
    SETDIJ:  cpu time    0.2022: real time    0.2027
    TRIAL :  cpu time   66.7231: real time   67.0827
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.0764: real time   76.6011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1170970E-06  (-0.2064214E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472269
  -exchange      EXHF   =        88.48731279
  -V(xc)+E(xc)   XCENC  =       114.18799005
  PAW double counting   =      3715.22623104    -3724.73297984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980583
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123264 eV

  energy without entropy =      -94.63123264  energy(sigma->0) =      -94.63123264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time    8.3276: real time    8.3477
    SETDIJ:  cpu time    0.2088: real time    0.2093
    TRIAL :  cpu time   66.5727: real time   66.7366
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.0755: real time   76.2623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1117082E-06  (-0.2162607E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469070
  -exchange      EXHF   =        88.48731190
  -V(xc)+E(xc)   XCENC  =       114.18797056
  PAW double counting   =      3715.22618294    -3724.73293173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981734
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time    8.3594: real time    8.3798
    SETDIJ:  cpu time    0.1681: real time    0.1685
    TRIAL :  cpu time   66.6346: real time   66.8422
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   76.1187: real time   76.3494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5581569E-07  (-0.2471753E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467544
  -exchange      EXHF   =        88.48731147
  -V(xc)+E(xc)   XCENC  =       114.18797362
  PAW double counting   =      3715.22615660    -3724.73290539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983517
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123247 eV

  energy without entropy =      -94.63123247  energy(sigma->0) =      -94.63123247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time    8.3239: real time    8.3516
    SETDIJ:  cpu time    0.2010: real time    0.2015
    TRIAL :  cpu time   66.3824: real time   66.8874
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   75.8647: real time   76.4002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4171852E-07  (-0.1982130E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469110
  -exchange      EXHF   =        88.48731184
  -V(xc)+E(xc)   XCENC  =       114.18796660
  PAW double counting   =      3715.22618934    -3724.73293810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981294
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123251 eV

  energy without entropy =      -94.63123251  energy(sigma->0) =      -94.63123251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time    8.3275: real time    8.3475
    SETDIJ:  cpu time    0.2043: real time    0.2048
    TRIAL :  cpu time   66.6856: real time   66.8489
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.1750: real time   76.3612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4818639E-07  (-0.2281301E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471753
  -exchange      EXHF   =        88.48731271
  -V(xc)+E(xc)   XCENC  =       114.18800075
  PAW double counting   =      3715.22623204    -3724.73298084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982144
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time    8.3305: real time    8.3506
    SETDIJ:  cpu time    0.2032: real time    0.2037
    TRIAL :  cpu time   66.8209: real time   66.9853
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9567
    --------------------------------------------
      LOOP:  cpu time   76.3121: real time   76.4994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1609092E-06  (-0.2181232E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76462457
  -exchange      EXHF   =        88.48730998
  -V(xc)+E(xc)   XCENC  =       114.18793524
  PAW double counting   =      3715.22607451    -3724.73282321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984609
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123230 eV

  energy without entropy =      -94.63123230  energy(sigma->0) =      -94.63123230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time    8.3354: real time    8.3556
    SETDIJ:  cpu time    0.1985: real time    0.1990
    TRIAL :  cpu time   66.8184: real time   66.9817
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9572
    --------------------------------------------
      LOOP:  cpu time   76.3096: real time   76.4959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2968968E-06  (-0.2102961E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474949
  -exchange      EXHF   =        88.48731359
  -V(xc)+E(xc)   XCENC  =       114.18799881
  PAW double counting   =      3715.22627995    -3724.73302883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978847
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123260 eV

  energy without entropy =      -94.63123260  energy(sigma->0) =      -94.63123260
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time    8.3376: real time    8.3577
    SETDIJ:  cpu time    0.1985: real time    0.1990
    TRIAL :  cpu time   66.9844: real time   67.1491
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.4809: real time   76.6685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8636925E-07  (-0.2187253E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468965
  -exchange      EXHF   =        88.48731187
  -V(xc)+E(xc)   XCENC  =       114.18796970
  PAW double counting   =      3715.22619133    -3724.73294009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981750
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123251 eV

  energy without entropy =      -94.63123251  energy(sigma->0) =      -94.63123251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time    8.3366: real time    8.3567
    SETDIJ:  cpu time    0.1980: real time    0.1985
    TRIAL :  cpu time   66.8743: real time   67.0380
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9567
    --------------------------------------------
      LOOP:  cpu time   76.3662: real time   76.5526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1065132E-06  (-0.2391173E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468737
  -exchange      EXHF   =        88.48731185
  -V(xc)+E(xc)   XCENC  =       114.18797258
  PAW double counting   =      3715.22617983    -3724.73292858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982256
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123240 eV

  energy without entropy =      -94.63123240  energy(sigma->0) =      -94.63123240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time    8.3368: real time    8.3568
    SETDIJ:  cpu time    0.2003: real time    0.2008
    TRIAL :  cpu time   66.8437: real time   67.0066
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9603
    --------------------------------------------
      LOOP:  cpu time   76.3427: real time   76.5284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4855019E-07  (-0.2768138E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468302
  -exchange      EXHF   =        88.48731163
  -V(xc)+E(xc)   XCENC  =       114.18795968
  PAW double counting   =      3715.22618997    -3724.73293872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981384
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time    8.3318: real time    8.3519
    SETDIJ:  cpu time    0.2068: real time    0.2073
    TRIAL :  cpu time   66.7405: real time   66.9053
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.2371: real time   76.4248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1865742E-06  (-0.2519899E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76476369
  -exchange      EXHF   =        88.48731399
  -V(xc)+E(xc)   XCENC  =       114.18799880
  PAW double counting   =      3715.22629848    -3724.73304742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46977465
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123264 eV

  energy without entropy =      -94.63123264  energy(sigma->0) =      -94.63123264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time    8.3337: real time    8.3539
    SETDIJ:  cpu time    0.2396: real time    0.2402
    TRIAL :  cpu time   66.7761: real time   66.9409
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9572
    --------------------------------------------
      LOOP:  cpu time   76.3068: real time   76.4946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2238821E-06  (-0.2583347E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463807
  -exchange      EXHF   =        88.48731034
  -V(xc)+E(xc)   XCENC  =       114.18795853
  PAW double counting   =      3715.22610893    -3724.73285757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985641
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123242 eV

  energy without entropy =      -94.63123242  energy(sigma->0) =      -94.63123242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time    8.3324: real time    8.3525
    SETDIJ:  cpu time    0.2079: real time    0.2084
    TRIAL :  cpu time   66.9028: real time   67.0674
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.4019: real time   76.5894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1122098E-06  (-0.2533564E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470550
  -exchange      EXHF   =        88.48731230
  -V(xc)+E(xc)   XCENC  =       114.18797532
  PAW double counting   =      3715.22622178    -3724.73297057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980771
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123253 eV

  energy without entropy =      -94.63123253  energy(sigma->0) =      -94.63123253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time    8.3474: real time    8.3675
    SETDIJ:  cpu time    0.1889: real time    0.1894
    TRIAL :  cpu time   66.7318: real time   66.8973
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.2242: real time   76.4127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1804165E-07  (-0.2447853E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470269
  -exchange      EXHF   =        88.48731218
  -V(xc)+E(xc)   XCENC  =       114.18797231
  PAW double counting   =      3715.22620478    -3724.73295355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980738
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123251 eV

  energy without entropy =      -94.63123251  energy(sigma->0) =      -94.63123251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time    8.3374: real time    8.3575
    SETDIJ:  cpu time    0.1950: real time    0.1955
    TRIAL :  cpu time   66.7391: real time   66.9194
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.2299: real time   76.4331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2735896E-07  (-0.2343708E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468902
  -exchange      EXHF   =        88.48731192
  -V(xc)+E(xc)   XCENC  =       114.18800321
  PAW double counting   =      3715.22619274    -3724.73294151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46985167
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123248 eV

  energy without entropy =      -94.63123248  energy(sigma->0) =      -94.63123248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time    8.3322: real time    8.3522
    SETDIJ:  cpu time    0.1988: real time    0.1993
    TRIAL :  cpu time   66.7004: real time   66.8628
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   76.1910: real time   76.3762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9438918E-07  (-0.2564613E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76459863
  -exchange      EXHF   =        88.48730917
  -V(xc)+E(xc)   XCENC  =       114.18791090
  PAW double counting   =      3715.22604464    -3724.73279324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984708
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123239 eV

  energy without entropy =      -94.63123239  energy(sigma->0) =      -94.63123239
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time    8.3354: real time    8.3554
    SETDIJ:  cpu time    0.1944: real time    0.1949
    TRIAL :  cpu time   66.8478: real time   67.0119
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   76.3373: real time   76.5241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3635241E-06  (-0.2508850E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76482762
  -exchange      EXHF   =        88.48731591
  -V(xc)+E(xc)   XCENC  =       114.18802777
  PAW double counting   =      3715.22639531    -3724.73314440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46974157
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123275 eV

  energy without entropy =      -94.63123275  energy(sigma->0) =      -94.63123275
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time    8.3485: real time    8.3686
    SETDIJ:  cpu time    0.1816: real time    0.1820
    TRIAL :  cpu time   66.8339: real time   66.9970
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   76.3210: real time   76.5069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3445921E-06  (-0.2419095E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464555
  -exchange      EXHF   =        88.48731070
  -V(xc)+E(xc)   XCENC  =       114.18795155
  PAW double counting   =      3715.22612428    -3724.73287296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984226
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123241 eV

  energy without entropy =      -94.63123241  energy(sigma->0) =      -94.63123241
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time    8.3376: real time    8.3580
    SETDIJ:  cpu time    0.3193: real time    0.3200
    TRIAL :  cpu time   66.7912: real time   66.9541
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.4050: real time   76.5913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8885308E-07  (-0.2534461E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469234
  -exchange      EXHF   =        88.48731189
  -V(xc)+E(xc)   XCENC  =       114.18797721
  PAW double counting   =      3715.22618973    -3724.73293850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982232
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time    8.3319: real time    8.3521
    SETDIJ:  cpu time    0.2015: real time    0.2020
    TRIAL :  cpu time   66.7149: real time   66.8788
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.2045: real time   76.3914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1046283E-07  (-0.2211083E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469924
  -exchange      EXHF   =        88.48731206
  -V(xc)+E(xc)   XCENC  =       114.18797113
  PAW double counting   =      3715.22620963    -3724.73295838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980953
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time    8.3300: real time    8.3504
    SETDIJ:  cpu time    0.2037: real time    0.2042
    TRIAL :  cpu time   66.8493: real time   67.0126
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.3423: real time   76.5288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3052901E-07  (-0.2419523E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469566
  -exchange      EXHF   =        88.48731213
  -V(xc)+E(xc)   XCENC  =       114.18798347
  PAW double counting   =      3715.22620084    -3724.73294964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982543
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time    8.3341: real time    8.3543
    SETDIJ:  cpu time    0.2079: real time    0.2084
    TRIAL :  cpu time   66.9569: real time   67.1220
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.4550: real time   76.6430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5425591E-08  (-0.2447934E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466963
  -exchange      EXHF   =        88.48731121
  -V(xc)+E(xc)   XCENC  =       114.18795135
  PAW double counting   =      3715.22616050    -3724.73290924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981851
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time    8.3294: real time    8.3495
    SETDIJ:  cpu time    0.2457: real time    0.2463
    TRIAL :  cpu time   66.9270: real time   67.0921
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   76.4605: real time   76.6486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1059425E-06  (-0.2649510E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474059
  -exchange      EXHF   =        88.48731331
  -V(xc)+E(xc)   XCENC  =       114.18800336
  PAW double counting   =      3715.22626805    -3724.73301691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980163
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123257 eV

  energy without entropy =      -94.63123257  energy(sigma->0) =      -94.63123257
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time    8.3298: real time    8.3499
    SETDIJ:  cpu time    0.2040: real time    0.2045
    TRIAL :  cpu time   66.7391: real time   66.9037
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9567
    --------------------------------------------
      LOOP:  cpu time   76.2319: real time   76.4194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1639301E-06  (-0.2569748E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464104
  -exchange      EXHF   =        88.48731048
  -V(xc)+E(xc)   XCENC  =       114.18794058
  PAW double counting   =      3715.22610960    -3724.73285831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983556
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123240 eV

  energy without entropy =      -94.63123240  energy(sigma->0) =      -94.63123240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time    8.3286: real time    8.3492
    SETDIJ:  cpu time    0.2091: real time    0.2096
    TRIAL :  cpu time   66.7912: real time   66.9547
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.2858: real time   76.4727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1796061E-06  (-0.2135789E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474207
  -exchange      EXHF   =        88.48731339
  -V(xc)+E(xc)   XCENC  =       114.18800957
  PAW double counting   =      3715.22627671    -3724.73302557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980646
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123258 eV

  energy without entropy =      -94.63123258  energy(sigma->0) =      -94.63123258
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time    8.3275: real time    8.3476
    SETDIJ:  cpu time    0.2061: real time    0.2066
    TRIAL :  cpu time   67.2612: real time   67.4261
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.7529: real time   76.9407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1455160E-06  (-0.2153227E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465127
  -exchange      EXHF   =        88.48731069
  -V(xc)+E(xc)   XCENC  =       114.18794386
  PAW double counting   =      3715.22612911    -3724.73287778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982888
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time    8.3306: real time    8.3508
    SETDIJ:  cpu time    0.2030: real time    0.2035
    TRIAL :  cpu time   66.7683: real time   66.9326
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.2575: real time   76.4449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5466836E-07  (-0.1893650E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470579
  -exchange      EXHF   =        88.48731236
  -V(xc)+E(xc)   XCENC  =       114.18798549
  PAW double counting   =      3715.22621704    -3724.73296584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981758
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time    8.3253: real time    8.3453
    SETDIJ:  cpu time    0.2102: real time    0.2107
    TRIAL :  cpu time   66.8589: real time   67.1035
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.3533: real time   76.6207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6076289E-07  (-0.1906608E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470339
  -exchange      EXHF   =        88.48731220
  -V(xc)+E(xc)   XCENC  =       114.18796253
  PAW double counting   =      3715.22620979    -3724.73295856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979697
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123255 eV

  energy without entropy =      -94.63123255  energy(sigma->0) =      -94.63123255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time    8.3277: real time    8.3477
    SETDIJ:  cpu time    0.2045: real time    0.2050
    TRIAL :  cpu time   66.6384: real time   66.8004
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.1273: real time   76.3121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3444302E-07  (-0.2042219E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473417
  -exchange      EXHF   =        88.48731325
  -V(xc)+E(xc)   XCENC  =       114.18799902
  PAW double counting   =      3715.22625680    -3724.73300564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980362
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123252 eV

  energy without entropy =      -94.63123252  energy(sigma->0) =      -94.63123252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time    8.3292: real time    8.3495
    SETDIJ:  cpu time    0.2490: real time    0.2496
    TRIAL :  cpu time   66.8087: real time   66.9715
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.3453: real time   76.5313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7206927E-07  (-0.2049720E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464565
  -exchange      EXHF   =        88.48731052
  -V(xc)+E(xc)   XCENC  =       114.18794669
  PAW double counting   =      3715.22612208    -3724.73287073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983720
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time    8.3294: real time    8.3494
    SETDIJ:  cpu time    0.2037: real time    0.2042
    TRIAL :  cpu time   66.8485: real time   67.0129
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9527: real time    0.9550
    --------------------------------------------
      LOOP:  cpu time   76.3380: real time   76.5252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1988897E-06  (-0.1848413E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472936
  -exchange      EXHF   =        88.48731297
  -V(xc)+E(xc)   XCENC  =       114.18799249
  PAW double counting   =      3715.22625482    -3724.73300366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980175
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123264 eV

  energy without entropy =      -94.63123264  energy(sigma->0) =      -94.63123264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time    8.3265: real time    8.3467
    SETDIJ:  cpu time    0.2130: real time    0.2135
    TRIAL :  cpu time   66.7749: real time   66.9613
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.2734: real time   76.4828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1510339E-06  (-0.1924537E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467926
  -exchange      EXHF   =        88.48731148
  -V(xc)+E(xc)   XCENC  =       114.18796776
  PAW double counting   =      3715.22616944    -3724.73291817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982558
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time    8.3352: real time    8.3559
    SETDIJ:  cpu time    0.2040: real time    0.2045
    TRIAL :  cpu time   66.9224: real time   67.0874
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0867: real time    1.0893
    --------------------------------------------
      LOOP:  cpu time   76.5510: real time   76.7397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1318540E-07  (-0.2047397E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468494
  -exchange      EXHF   =        88.48731173
  -V(xc)+E(xc)   XCENC  =       114.18797971
  PAW double counting   =      3715.22617817    -3724.73292688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983212
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123248 eV

  energy without entropy =      -94.63123248  energy(sigma->0) =      -94.63123248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time    8.3305: real time    8.3506
    SETDIJ:  cpu time    0.2037: real time    0.2042
    TRIAL :  cpu time   66.8323: real time   66.9973
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.3258: real time   76.5137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2295519E-07  (-0.2081566E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467225
  -exchange      EXHF   =        88.48731138
  -V(xc)+E(xc)   XCENC  =       114.18797873
  PAW double counting   =      3715.22615582    -3724.73290456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984342
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time    8.3359: real time    8.3561
    SETDIJ:  cpu time    0.2015: real time    0.2020
    TRIAL :  cpu time   66.8274: real time   66.9917
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.3212: real time   76.5085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2109573E-08  (-0.2145644E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466129
  -exchange      EXHF   =        88.48731093
  -V(xc)+E(xc)   XCENC  =       114.18795567
  PAW double counting   =      3715.22613732    -3724.73288598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983094
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time    8.3340: real time    8.3541
    SETDIJ:  cpu time    0.2063: real time    0.2068
    TRIAL :  cpu time   66.8610: real time   67.0708
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.3596: real time   76.5922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1005687E-06  (-0.2209198E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472426
  -exchange      EXHF   =        88.48731281
  -V(xc)+E(xc)   XCENC  =       114.18798507
  PAW double counting   =      3715.22624002    -3724.73298883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979922
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123256 eV

  energy without entropy =      -94.63123256  energy(sigma->0) =      -94.63123256
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time    8.3269: real time    8.3470
    SETDIJ:  cpu time    0.2127: real time    0.2132
    TRIAL :  cpu time   67.0402: real time   67.2062
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.5378: real time   76.7268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1393310E-06  (-0.2051358E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468374
  -exchange      EXHF   =        88.48731176
  -V(xc)+E(xc)   XCENC  =       114.18797132
  PAW double counting   =      3715.22617851    -3724.73292722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982488
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123242 eV

  energy without entropy =      -94.63123242  energy(sigma->0) =      -94.63123242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time    8.3303: real time    8.3503
    SETDIJ:  cpu time    0.2095: real time    0.2100
    TRIAL :  cpu time   66.8703: real time   67.0337
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.3678: real time   76.5541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7470362E-07  (-0.1715065E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470838
  -exchange      EXHF   =        88.48731242
  -V(xc)+E(xc)   XCENC  =       114.18795973
  PAW double counting   =      3715.22621249    -3724.73296129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978930
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time    8.3282: real time    8.3482
    SETDIJ:  cpu time    0.2128: real time    0.2133
    TRIAL :  cpu time   66.7968: real time   66.9622
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.2948: real time   76.4831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5679794E-07  (-0.1749604E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475050
  -exchange      EXHF   =        88.48731366
  -V(xc)+E(xc)   XCENC  =       114.18801231
  PAW double counting   =      3715.22628190    -3724.73303081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980094
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123255 eV

  energy without entropy =      -94.63123255  energy(sigma->0) =      -94.63123255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time    8.3342: real time    8.3542
    SETDIJ:  cpu time    0.2051: real time    0.2055
    TRIAL :  cpu time   67.0439: real time   67.2338
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.5415: real time   76.7543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1468979E-06  (-0.1752553E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463391
  -exchange      EXHF   =        88.48731017
  -V(xc)+E(xc)   XCENC  =       114.18793518
  PAW double counting   =      3715.22610377    -3724.73285242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983703
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123240 eV

  energy without entropy =      -94.63123240  energy(sigma->0) =      -94.63123240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time    8.3343: real time    8.3547
    SETDIJ:  cpu time    0.2435: real time    0.2441
    TRIAL :  cpu time   66.7103: real time   66.8734
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   76.2487: real time   76.4351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1522030E-06  (-0.1674585E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471955
  -exchange      EXHF   =        88.48731270
  -V(xc)+E(xc)   XCENC  =       114.18798339
  PAW double counting   =      3715.22623333    -3724.73298217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980210
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123255 eV

  energy without entropy =      -94.63123255  energy(sigma->0) =      -94.63123255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time    8.3338: real time    8.3539
    SETDIJ:  cpu time    0.2038: real time    0.2043
    TRIAL :  cpu time   66.7466: real time   66.9101
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.2409: real time   76.4274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4857975E-07  (-0.1884729E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472201
  -exchange      EXHF   =        88.48731282
  -V(xc)+E(xc)   XCENC  =       114.18799402
  PAW double counting   =      3715.22623657    -3724.73298541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981034
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time    8.3600: real time    8.3801
    SETDIJ:  cpu time    0.1759: real time    0.1763
    TRIAL :  cpu time   66.8258: real time   66.9901
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   76.3213: real time   76.5084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1289823E-06  (-0.1760365E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76464109
  -exchange      EXHF   =        88.48731047
  -V(xc)+E(xc)   XCENC  =       114.18794553
  PAW double counting   =      3715.22610752    -3724.73285621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984044
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123238 eV

  energy without entropy =      -94.63123238  energy(sigma->0) =      -94.63123238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time    8.3369: real time    8.3571
    SETDIJ:  cpu time    0.1967: real time    0.1972
    TRIAL :  cpu time   66.9983: real time   67.1629
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.4893: real time   76.6768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1323592E-06  (-0.1800266E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473127
  -exchange      EXHF   =        88.48731299
  -V(xc)+E(xc)   XCENC  =       114.18798907
  PAW double counting   =      3715.22625550    -3724.73300434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979630
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123251 eV

  energy without entropy =      -94.63123251  energy(sigma->0) =      -94.63123251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time    8.3310: real time    8.3511
    SETDIJ:  cpu time    0.2104: real time    0.2109
    TRIAL :  cpu time   66.6718: real time   66.8355
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9556
    --------------------------------------------
      LOOP:  cpu time   76.1696: real time   76.3562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2777551E-07  (-0.1753653E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469496
  -exchange      EXHF   =        88.48731202
  -V(xc)+E(xc)   XCENC  =       114.18797251
  PAW double counting   =      3715.22619637    -3724.73294513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981513
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123248 eV

  energy without entropy =      -94.63123248  energy(sigma->0) =      -94.63123248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time    8.3310: real time    8.3516
    SETDIJ:  cpu time    0.2046: real time    0.2051
    TRIAL :  cpu time   66.8070: real time   66.9703
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.2993: real time   76.4860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1131275E-07  (-0.1703576E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469305
  -exchange      EXHF   =        88.48731199
  -V(xc)+E(xc)   XCENC  =       114.18797896
  PAW double counting   =      3715.22619221    -3724.73294096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982349
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time    8.3587: real time    8.3793
    SETDIJ:  cpu time    0.1790: real time    0.1794
    TRIAL :  cpu time   66.6498: real time   66.8130
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.1458: real time   76.3323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9016185E-07  (-0.1679300E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466732
  -exchange      EXHF   =        88.48731116
  -V(xc)+E(xc)   XCENC  =       114.18796352
  PAW double counting   =      3715.22615856    -3724.73290727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983290
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123240 eV

  energy without entropy =      -94.63123240  energy(sigma->0) =      -94.63123240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time    8.3327: real time    8.3532
    SETDIJ:  cpu time    0.2945: real time    0.2953
    TRIAL :  cpu time   66.9401: real time   67.1034
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.5267: real time   76.7135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8553525E-07  (-0.1677755E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470628
  -exchange      EXHF   =        88.48731230
  -V(xc)+E(xc)   XCENC  =       114.18799228
  PAW double counting   =      3715.22620976    -3724.73295857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982382
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time    8.3315: real time    8.3520
    SETDIJ:  cpu time    0.2042: real time    0.2047
    TRIAL :  cpu time   66.9881: real time   67.1516
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.4822: real time   76.6691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9512132E-07  (-0.1717606E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465526
  -exchange      EXHF   =        88.48731076
  -V(xc)+E(xc)   XCENC  =       114.18795713
  PAW double counting   =      3715.22612715    -3724.73287582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983819
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123239 eV

  energy without entropy =      -94.63123239  energy(sigma->0) =      -94.63123239
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time    8.3345: real time    8.3554
    SETDIJ:  cpu time    0.2061: real time    0.2066
    TRIAL :  cpu time   66.7688: real time   66.9331
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.2663: real time   76.4546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7167364E-07  (-0.1391673E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469340
  -exchange      EXHF   =        88.48731199
  -V(xc)+E(xc)   XCENC  =       114.18797286
  PAW double counting   =      3715.22618890    -3724.73293767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981700
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time    8.3320: real time    8.3523
    SETDIJ:  cpu time    0.2131: real time    0.2136
    TRIAL :  cpu time   67.0359: real time   67.1995
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9532: real time    0.9555
    --------------------------------------------
      LOOP:  cpu time   76.5361: real time   76.7228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1655644E-07  (-0.1846508E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471713
  -exchange      EXHF   =        88.48731265
  -V(xc)+E(xc)   XCENC  =       114.18800157
  PAW double counting   =      3715.22622365    -3724.73297249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982257
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123248 eV

  energy without entropy =      -94.63123248  energy(sigma->0) =      -94.63123248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time    8.3322: real time    8.3524
    SETDIJ:  cpu time    0.2287: real time    0.2293
    TRIAL :  cpu time   66.8710: real time   67.0335
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.3888: real time   76.5744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1071389E-06  (-0.1837549E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76462878
  -exchange      EXHF   =        88.48731002
  -V(xc)+E(xc)   XCENC  =       114.18794182
  PAW double counting   =      3715.22608560    -3724.73283422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984864
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123237 eV

  energy without entropy =      -94.63123237  energy(sigma->0) =      -94.63123237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time    8.3284: real time    8.3484
    SETDIJ:  cpu time    0.2061: real time    0.2066
    TRIAL :  cpu time   66.7207: real time   66.8844
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9525: real time    0.9551
    --------------------------------------------
      LOOP:  cpu time   76.2104: real time   76.3971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8297184E-07  (-0.1814582E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470913
  -exchange      EXHF   =        88.48731248
  -V(xc)+E(xc)   XCENC  =       114.18798480
  PAW double counting   =      3715.22621101    -3724.73295983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981363
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 399)  ---------------------------------------


    POTLOK:  cpu time    8.3333: real time    8.3534
    SETDIJ:  cpu time    0.2057: real time    0.2062
    TRIAL :  cpu time   66.8809: real time   67.0452
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.3772: real time   76.5643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3202513E-07  (-0.1952902E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471065
  -exchange      EXHF   =        88.48731255
  -V(xc)+E(xc)   XCENC  =       114.18799404
  PAW double counting   =      3715.22621335    -3724.73296213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982149
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 400)  ---------------------------------------


    POTLOK:  cpu time    8.3271: real time    8.3472
    SETDIJ:  cpu time    0.2034: real time    0.2039
    TRIAL :  cpu time   66.8695: real time   67.0346
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9567
    --------------------------------------------
      LOOP:  cpu time   76.3579: real time   76.5459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1282788E-06  (-0.1868276E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76462678
  -exchange      EXHF   =        88.48730997
  -V(xc)+E(xc)   XCENC  =       114.18793330
  PAW double counting   =      3715.22608147    -3724.73283009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984208
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123236 eV

  energy without entropy =      -94.63123236  energy(sigma->0) =      -94.63123236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 401)  ---------------------------------------


    POTLOK:  cpu time    8.3316: real time    8.3517
    SETDIJ:  cpu time    0.1975: real time    0.1980
    TRIAL :  cpu time   66.8402: real time   67.0055
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.3271: real time   76.5153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805006E-06  (-0.1698617E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475365
  -exchange      EXHF   =        88.48731367
  -V(xc)+E(xc)   XCENC  =       114.18800149
  PAW double counting   =      3715.22628187    -3724.73303082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978695
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123254 eV

  energy without entropy =      -94.63123254  energy(sigma->0) =      -94.63123254
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 402)  ---------------------------------------


    POTLOK:  cpu time    8.3270: real time    8.3472
    SETDIJ:  cpu time    0.1970: real time    0.1976
    TRIAL :  cpu time   67.0664: real time   67.3169
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   76.5483: real time   76.8218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1074759E-06  (-0.1740877E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468719
  -exchange      EXHF   =        88.48731181
  -V(xc)+E(xc)   XCENC  =       114.18796153
  PAW double counting   =      3715.22617990    -3724.73292864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981167
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 403)  ---------------------------------------


    POTLOK:  cpu time    8.3304: real time    8.3507
    SETDIJ:  cpu time    0.2030: real time    0.2034
    TRIAL :  cpu time   66.8813: real time   67.1374
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.3713: real time   76.6505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9428277E-08  (-0.1608180E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471552
  -exchange      EXHF   =        88.48731254
  -V(xc)+E(xc)   XCENC  =       114.18797827
  PAW double counting   =      3715.22622846    -3724.73297728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980076
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 404)  ---------------------------------------


    POTLOK:  cpu time    8.3297: real time    8.3497
    SETDIJ:  cpu time    0.2479: real time    0.2485
    TRIAL :  cpu time   66.7842: real time   67.0393
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.3194: real time   76.5974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2696743E-07  (-0.1536184E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469566
  -exchange      EXHF   =        88.48731203
  -V(xc)+E(xc)   XCENC  =       114.18796798
  PAW double counting   =      3715.22619706    -3724.73294581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980990
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123247 eV

  energy without entropy =      -94.63123247  energy(sigma->0) =      -94.63123247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 405)  ---------------------------------------


    POTLOK:  cpu time    8.3315: real time    8.3515
    SETDIJ:  cpu time    0.2039: real time    0.2045
    TRIAL :  cpu time   66.8842: real time   67.0482
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9525: real time    0.9548
    --------------------------------------------
      LOOP:  cpu time   76.3750: real time   76.5618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3361674E-07  (-0.1664476E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471475
  -exchange      EXHF   =        88.48731267
  -V(xc)+E(xc)   XCENC  =       114.18797927
  PAW double counting   =      3715.22622393    -3724.73297274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980272
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 406)  ---------------------------------------


    POTLOK:  cpu time    8.3267: real time    8.3468
    SETDIJ:  cpu time    0.2058: real time    0.2063
    TRIAL :  cpu time   66.9049: real time   67.0688
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   76.3989: real time   76.5856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3595778E-07  (-0.1684109E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470829
  -exchange      EXHF   =        88.48731238
  -V(xc)+E(xc)   XCENC  =       114.18798621
  PAW double counting   =      3715.22622305    -3724.73297187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981578
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123247 eV

  energy without entropy =      -94.63123247  energy(sigma->0) =      -94.63123247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 407)  ---------------------------------------


    POTLOK:  cpu time    8.3325: real time    8.3526
    SETDIJ:  cpu time    0.1975: real time    0.1980
    TRIAL :  cpu time   66.5747: real time   66.7378
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0924: real time    1.0954
    --------------------------------------------
      LOOP:  cpu time   76.2004: real time   76.3872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1235794E-06  (-0.1886142E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465516
  -exchange      EXHF   =        88.48731082
  -V(xc)+E(xc)   XCENC  =       114.18795174
  PAW double counting   =      3715.22613315    -3724.73288189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983284
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123234 eV

  energy without entropy =      -94.63123234  energy(sigma->0) =      -94.63123234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 408)  ---------------------------------------


    POTLOK:  cpu time    8.3326: real time    8.3527
    SETDIJ:  cpu time    0.1976: real time    0.1981
    TRIAL :  cpu time   66.8064: real time   67.0310
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.2928: real time   76.5403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1436624E-06  (-0.1780004E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471834
  -exchange      EXHF   =        88.48731276
  -V(xc)+E(xc)   XCENC  =       114.18799400
  PAW double counting   =      3715.22622796    -3724.73297680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981390
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 409)  ---------------------------------------


    POTLOK:  cpu time    8.3241: real time    8.3464
    SETDIJ:  cpu time    0.2076: real time    0.2081
    TRIAL :  cpu time   66.7612: real time   66.9627
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.2513: real time   76.4780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5420043E-07  (-0.1645090E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467982
  -exchange      EXHF   =        88.48731157
  -V(xc)+E(xc)   XCENC  =       114.18796442
  PAW double counting   =      3715.22617272    -3724.73292143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982173
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 410)  ---------------------------------------


    POTLOK:  cpu time    8.3291: real time    8.3524
    SETDIJ:  cpu time    0.2041: real time    0.2045
    TRIAL :  cpu time   66.7632: real time   66.9687
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.2538: real time   76.4860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3545210E-08  (-0.1801837E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468881
  -exchange      EXHF   =        88.48731178
  -V(xc)+E(xc)   XCENC  =       114.18798302
  PAW double counting   =      3715.22617778    -3724.73292656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983148
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 411)  ---------------------------------------


    POTLOK:  cpu time    8.3273: real time    8.3489
    SETDIJ:  cpu time    0.2016: real time    0.2021
    TRIAL :  cpu time   66.6878: real time   66.8927
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.1746: real time   76.4039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2416800E-07  (-0.1573210E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467389
  -exchange      EXHF   =        88.48731134
  -V(xc)+E(xc)   XCENC  =       114.18795086
  PAW double counting   =      3715.22616248    -3724.73291120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981383
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123241 eV

  energy without entropy =      -94.63123241  energy(sigma->0) =      -94.63123241
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 412)  ---------------------------------------


    POTLOK:  cpu time    8.3316: real time    8.3540
    SETDIJ:  cpu time    0.1970: real time    0.1975
    TRIAL :  cpu time   66.6250: real time   66.8299
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   76.1117: real time   76.3419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1462208E-06  (-0.1706044E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474213
  -exchange      EXHF   =        88.48731340
  -V(xc)+E(xc)   XCENC  =       114.18800287
  PAW double counting   =      3715.22626406    -3724.73301293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979967
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123255 eV

  energy without entropy =      -94.63123255  energy(sigma->0) =      -94.63123255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 413)  ---------------------------------------


    POTLOK:  cpu time    8.3247: real time    8.3474
    SETDIJ:  cpu time    0.2068: real time    0.2075
    TRIAL :  cpu time   66.7552: real time   66.9571
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.2444: real time   76.4722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1648427E-06  (-0.1662297E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465775
  -exchange      EXHF   =        88.48731092
  -V(xc)+E(xc)   XCENC  =       114.18794934
  PAW double counting   =      3715.22613722    -3724.73288583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982812
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123239 eV

  energy without entropy =      -94.63123239  energy(sigma->0) =      -94.63123239
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 414)  ---------------------------------------


    POTLOK:  cpu time    8.3237: real time    8.3462
    SETDIJ:  cpu time    0.2066: real time    0.2071
    TRIAL :  cpu time   66.6605: real time   66.8657
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9559
    --------------------------------------------
      LOOP:  cpu time   76.1462: real time   76.3767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1077588E-06  (-0.1606906E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472620
  -exchange      EXHF   =        88.48731288
  -V(xc)+E(xc)   XCENC  =       114.18799595
  PAW double counting   =      3715.22623942    -3724.73298827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980811
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 415)  ---------------------------------------


    POTLOK:  cpu time    8.3255: real time    8.3472
    SETDIJ:  cpu time    0.2429: real time    0.2434
    TRIAL :  cpu time   66.7612: real time   66.9663
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.2864: real time   76.5162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8984580E-07  (-0.1647489E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466044
  -exchange      EXHF   =        88.48731101
  -V(xc)+E(xc)   XCENC  =       114.18794343
  PAW double counting   =      3715.22613738    -3724.73288609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981955
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123240 eV

  energy without entropy =      -94.63123240  energy(sigma->0) =      -94.63123240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 416)  ---------------------------------------


    POTLOK:  cpu time    8.3283: real time    8.3507
    SETDIJ:  cpu time    0.1958: real time    0.1962
    TRIAL :  cpu time   66.8792: real time   67.0807
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9592: real time    0.9617
    --------------------------------------------
      LOOP:  cpu time   76.3667: real time   76.5934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267158E-06  (-0.1520072E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474778
  -exchange      EXHF   =        88.48731361
  -V(xc)+E(xc)   XCENC  =       114.18800273
  PAW double counting   =      3715.22627781    -3724.73302674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979400
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123253 eV

  energy without entropy =      -94.63123253  energy(sigma->0) =      -94.63123253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 417)  ---------------------------------------


    POTLOK:  cpu time    8.3465: real time    8.3692
    SETDIJ:  cpu time    0.1749: real time    0.1753
    TRIAL :  cpu time   66.6789: real time   66.8814
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   76.1609: real time   76.3889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1108260E-06  (-0.1690916E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467903
  -exchange      EXHF   =        88.48731155
  -V(xc)+E(xc)   XCENC  =       114.18795225
  PAW double counting   =      3715.22617041    -3724.73291915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981029
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123242 eV

  energy without entropy =      -94.63123242  energy(sigma->0) =      -94.63123242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 418)  ---------------------------------------


    POTLOK:  cpu time    8.3268: real time    8.3493
    SETDIJ:  cpu time    0.2021: real time    0.2026
    TRIAL :  cpu time   66.8506: real time   67.0561
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9546
    --------------------------------------------
      LOOP:  cpu time   76.3336: real time   76.5643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9014866E-07  (-0.1489261E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472052
  -exchange      EXHF   =        88.48731276
  -V(xc)+E(xc)   XCENC  =       114.18797085
  PAW double counting   =      3715.22623536    -3724.73298416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46978864
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123251 eV

  energy without entropy =      -94.63123251  energy(sigma->0) =      -94.63123251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 419)  ---------------------------------------


    POTLOK:  cpu time    8.3214: real time    8.3445
    SETDIJ:  cpu time    0.2137: real time    0.2142
    TRIAL :  cpu time   66.6758: real time   66.8842
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9567
    --------------------------------------------
      LOOP:  cpu time   76.1686: real time   76.4032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3784680E-07  (-0.1504469E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475003
  -exchange      EXHF   =        88.48731364
  -V(xc)+E(xc)   XCENC  =       114.18800918
  PAW double counting   =      3715.22628568    -3724.73303456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979830
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123255 eV

  energy without entropy =      -94.63123255  energy(sigma->0) =      -94.63123255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 420)  ---------------------------------------


    POTLOK:  cpu time    8.3252: real time    8.3466
    SETDIJ:  cpu time    0.2032: real time    0.2037
    TRIAL :  cpu time   66.8614: real time   67.0684
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   76.3495: real time   76.5810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1930562E-06  (-0.1427878E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463177
  -exchange      EXHF   =        88.48731015
  -V(xc)+E(xc)   XCENC  =       114.18793835
  PAW double counting   =      3715.22609963    -3724.73284821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984234
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123236 eV

  energy without entropy =      -94.63123236  energy(sigma->0) =      -94.63123236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 421)  ---------------------------------------


    POTLOK:  cpu time    8.3268: real time    8.3493
    SETDIJ:  cpu time    0.1976: real time    0.1981
    TRIAL :  cpu time   66.7224: real time   66.9240
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9518: real time    0.9542
    --------------------------------------------
      LOOP:  cpu time   76.2005: real time   76.4275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1472608E-06  (-0.1595008E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471727
  -exchange      EXHF   =        88.48731258
  -V(xc)+E(xc)   XCENC  =       114.18800587
  PAW double counting   =      3715.22623371    -3724.73298253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982671
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 422)  ---------------------------------------


    POTLOK:  cpu time    8.3252: real time    8.3467
    SETDIJ:  cpu time    0.2057: real time    0.2063
    TRIAL :  cpu time   66.9148: real time   67.1243
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.4051: real time   76.6391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1274798E-06  (-0.1533004E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463595
  -exchange      EXHF   =        88.48731028
  -V(xc)+E(xc)   XCENC  =       114.18794073
  PAW double counting   =      3715.22610260    -3724.73285123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984065
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123238 eV

  energy without entropy =      -94.63123238  energy(sigma->0) =      -94.63123238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 423)  ---------------------------------------


    POTLOK:  cpu time    8.3245: real time    8.3446
    SETDIJ:  cpu time    0.2073: real time    0.2078
    TRIAL :  cpu time   66.7658: real time   66.9366
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9555
    --------------------------------------------
      LOOP:  cpu time   76.2533: real time   76.4471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1085045E-06  (-0.1290583E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472361
  -exchange      EXHF   =        88.48731296
  -V(xc)+E(xc)   XCENC  =       114.18799020
  PAW double counting   =      3715.22623364    -3724.73298251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980500
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123248 eV

  energy without entropy =      -94.63123248  energy(sigma->0) =      -94.63123248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 424)  ---------------------------------------


    POTLOK:  cpu time    8.3302: real time    8.3502
    SETDIJ:  cpu time    0.2012: real time    0.2017
    TRIAL :  cpu time   66.7848: real time   67.0136
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9457: real time    0.9480
    --------------------------------------------
      LOOP:  cpu time   76.2655: real time   76.5171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1085527E-07  (-0.1584156E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471341
  -exchange      EXHF   =        88.48731247
  -V(xc)+E(xc)   XCENC  =       114.18798252
  PAW double counting   =      3715.22621731    -3724.73296611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980710
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123247 eV

  energy without entropy =      -94.63123247  energy(sigma->0) =      -94.63123247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 425)  ---------------------------------------


    POTLOK:  cpu time    8.3281: real time    8.3481
    SETDIJ:  cpu time    0.2040: real time    0.2045
    TRIAL :  cpu time   66.5542: real time   66.7169
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9557
    --------------------------------------------
      LOOP:  cpu time   76.0445: real time   76.2300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3832429E-07  (-0.1636553E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76466353
  -exchange      EXHF   =        88.48731102
  -V(xc)+E(xc)   XCENC  =       114.18794882
  PAW double counting   =      3715.22614176    -3724.73289047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982188
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 426)  ---------------------------------------


    POTLOK:  cpu time    8.3288: real time    8.3488
    SETDIJ:  cpu time    0.2407: real time    0.2413
    TRIAL :  cpu time   66.8268: real time   66.9899
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9551
    --------------------------------------------
      LOOP:  cpu time   76.3527: real time   76.5387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9786254E-07  (-0.1641815E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76473409
  -exchange      EXHF   =        88.48731315
  -V(xc)+E(xc)   XCENC  =       114.18799375
  PAW double counting   =      3715.22625365    -3724.73300251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979834
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123253 eV

  energy without entropy =      -94.63123253  energy(sigma->0) =      -94.63123253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 427)  ---------------------------------------


    POTLOK:  cpu time    8.3319: real time    8.3519
    SETDIJ:  cpu time    0.1969: real time    0.1974
    TRIAL :  cpu time   66.7086: real time   66.8714
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.1957: real time   76.3813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8225516E-07  (-0.1598717E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469200
  -exchange      EXHF   =        88.48731198
  -V(xc)+E(xc)   XCENC  =       114.18797503
  PAW double counting   =      3715.22618856    -3724.73293731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982055
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 428)  ---------------------------------------


    POTLOK:  cpu time    8.3668: real time    8.3869
    SETDIJ:  cpu time    0.1649: real time    0.1653
    TRIAL :  cpu time   66.7285: real time   66.9908
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.2170: real time   76.5022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2709112E-07  (-0.1468797E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467359
  -exchange      EXHF   =        88.48731134
  -V(xc)+E(xc)   XCENC  =       114.18795233
  PAW double counting   =      3715.22616128    -3724.73291006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981556
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123242 eV

  energy without entropy =      -94.63123242  energy(sigma->0) =      -94.63123242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 429)  ---------------------------------------


    POTLOK:  cpu time    8.3264: real time    8.3464
    SETDIJ:  cpu time    0.1995: real time    0.2000
    TRIAL :  cpu time   66.8589: real time   67.0227
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.3403: real time   76.5269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1062435E-06  (-0.1424536E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76474485
  -exchange      EXHF   =        88.48731344
  -V(xc)+E(xc)   XCENC  =       114.18800625
  PAW double counting   =      3715.22627470    -3724.73302362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980029
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123253 eV

  energy without entropy =      -94.63123253  energy(sigma->0) =      -94.63123253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 430)  ---------------------------------------


    POTLOK:  cpu time    8.3282: real time    8.3483
    SETDIJ:  cpu time    0.2036: real time    0.2041
    TRIAL :  cpu time   66.7123: real time   66.8752
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9532: real time    0.9555
    --------------------------------------------
      LOOP:  cpu time   76.1998: real time   76.3856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1617118E-06  (-0.1337353E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465186
  -exchange      EXHF   =        88.48731072
  -V(xc)+E(xc)   XCENC  =       114.18795971
  PAW double counting   =      3715.22612803    -3724.73287672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984409
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123237 eV

  energy without entropy =      -94.63123237  energy(sigma->0) =      -94.63123237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 431)  ---------------------------------------


    POTLOK:  cpu time    8.3297: real time    8.3498
    SETDIJ:  cpu time    0.1982: real time    0.1987
    TRIAL :  cpu time   66.6480: real time   66.8124
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9557
    --------------------------------------------
      LOOP:  cpu time   76.1322: real time   76.3196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6198707E-07  (-0.1211395E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467400
  -exchange      EXHF   =        88.48731139
  -V(xc)+E(xc)   XCENC  =       114.18794860
  PAW double counting   =      3715.22615984    -3724.73290860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981151
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 432)  ---------------------------------------


    POTLOK:  cpu time    8.3428: real time    8.3628
    SETDIJ:  cpu time    0.1959: real time    0.1963
    TRIAL :  cpu time   66.8357: real time   66.9986
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9529: real time    0.9552
    --------------------------------------------
      LOOP:  cpu time   76.3300: real time   76.5157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390067E-06  (-0.1182384E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76475364
  -exchange      EXHF   =        88.48731380
  -V(xc)+E(xc)   XCENC  =       114.18800775
  PAW double counting   =      3715.22628756    -3724.73303652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46979337
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123257 eV

  energy without entropy =      -94.63123257  energy(sigma->0) =      -94.63123257
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 433)  ---------------------------------------


    POTLOK:  cpu time    8.3269: real time    8.3473
    SETDIJ:  cpu time    0.2604: real time    0.2611
    TRIAL :  cpu time   66.9347: real time   67.0990
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.4788: real time   76.6665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1352441E-06  (-0.1288558E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467646
  -exchange      EXHF   =        88.48731141
  -V(xc)+E(xc)   XCENC  =       114.18796812
  PAW double counting   =      3715.22616532    -3724.73291407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982859
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123243 eV

  energy without entropy =      -94.63123243  energy(sigma->0) =      -94.63123243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 434)  ---------------------------------------


    POTLOK:  cpu time    8.3329: real time    8.3529
    SETDIJ:  cpu time    0.1921: real time    0.1925
    TRIAL :  cpu time   66.8023: real time   66.9766
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9532: real time    0.9556
    --------------------------------------------
      LOOP:  cpu time   76.2834: real time   76.4806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6937626E-08  (-0.1174643E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76467747
  -exchange      EXHF   =        88.48731142
  -V(xc)+E(xc)   XCENC  =       114.18796123
  PAW double counting   =      3715.22616858    -3724.73291728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982076
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 435)  ---------------------------------------


    POTLOK:  cpu time    8.3270: real time    8.3471
    SETDIJ:  cpu time    0.2032: real time    0.2037
    TRIAL :  cpu time   66.7862: real time   66.9532
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.2735: real time   76.4633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1799617E-07  (-0.1137635E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76470614
  -exchange      EXHF   =        88.48731236
  -V(xc)+E(xc)   XCENC  =       114.18799645
  PAW double counting   =      3715.22620972    -3724.73295852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982817
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 436)  ---------------------------------------


    POTLOK:  cpu time    8.3289: real time    8.3489
    SETDIJ:  cpu time    0.1996: real time    0.2001
    TRIAL :  cpu time   66.7230: real time   66.9353
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9556
    --------------------------------------------
      LOOP:  cpu time   76.2079: real time   76.4430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7562403E-07  (-0.1061121E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76465572
  -exchange      EXHF   =        88.48731081
  -V(xc)+E(xc)   XCENC  =       114.18794481
  PAW double counting   =      3715.22613052    -3724.73287920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982544
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123238 eV

  energy without entropy =      -94.63123238  energy(sigma->0) =      -94.63123238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 437)  ---------------------------------------


    POTLOK:  cpu time    8.3268: real time    8.3469
    SETDIJ:  cpu time    0.2311: real time    0.2316
    TRIAL :  cpu time   66.8269: real time   67.0429
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9529: real time    0.9552
    --------------------------------------------
      LOOP:  cpu time   76.3417: real time   76.5806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1192398E-06  (-0.1182992E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472742
  -exchange      EXHF   =        88.48731297
  -V(xc)+E(xc)   XCENC  =       114.18801450
  PAW double counting   =      3715.22624110    -3724.73298998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982551
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123250 eV

  energy without entropy =      -94.63123250  energy(sigma->0) =      -94.63123250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 438)  ---------------------------------------


    POTLOK:  cpu time    8.3272: real time    8.3472
    SETDIJ:  cpu time    0.1973: real time    0.1977
    TRIAL :  cpu time   66.7339: real time   66.8969
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.2163: real time   76.4022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1552662E-06  (-0.1278502E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76462736
  -exchange      EXHF   =        88.48731001
  -V(xc)+E(xc)   XCENC  =       114.18793429
  PAW double counting   =      3715.22608100    -3724.73282961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46984252
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123235 eV

  energy without entropy =      -94.63123235  energy(sigma->0) =      -94.63123235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 439)  ---------------------------------------


    POTLOK:  cpu time    8.3222: real time    8.3422
    SETDIJ:  cpu time    0.2046: real time    0.2051
    TRIAL :  cpu time   66.7713: real time   66.9353
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9551
    --------------------------------------------
      LOOP:  cpu time   76.2537: real time   76.4405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1443286E-06  (-0.1047850E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471974
  -exchange      EXHF   =        88.48731275
  -V(xc)+E(xc)   XCENC  =       114.18798230
  PAW double counting   =      3715.22622779    -3724.73297663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980080
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123249 eV

  energy without entropy =      -94.63123249  energy(sigma->0) =      -94.63123249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 440)  ---------------------------------------


    POTLOK:  cpu time    8.3251: real time    8.3451
    SETDIJ:  cpu time    0.2004: real time    0.2009
    TRIAL :  cpu time   67.0242: real time   67.1883
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.5078: real time   76.6947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1133094E-07  (-0.1320796E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76472023
  -exchange      EXHF   =        88.48731277
  -V(xc)+E(xc)   XCENC  =       114.18800440
  PAW double counting   =      3715.22623037    -3724.73297925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982239
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123248 eV

  energy without entropy =      -94.63123248  energy(sigma->0) =      -94.63123248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 441)  ---------------------------------------


    POTLOK:  cpu time    8.3240: real time    8.3446
    SETDIJ:  cpu time    0.2024: real time    0.2029
    TRIAL :  cpu time   66.6939: real time   66.9249
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.1788: real time   76.4331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1127783E-06  (-0.1229369E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76463119
  -exchange      EXHF   =        88.48731010
  -V(xc)+E(xc)   XCENC  =       114.18793334
  PAW double counting   =      3715.22609307    -3724.73284164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46983788
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123237 eV

  energy without entropy =      -94.63123237  energy(sigma->0) =      -94.63123237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 442)  ---------------------------------------


    POTLOK:  cpu time    8.3341: real time    8.3545
    SETDIJ:  cpu time    0.1937: real time    0.1942
    TRIAL :  cpu time   66.7215: real time   67.0139
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9236: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   76.1750: real time   76.5264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1134590E-06  (-0.1029127E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471127
  -exchange      EXHF   =        88.48731251
  -V(xc)+E(xc)   XCENC  =       114.18799481
  PAW double counting   =      3715.22621259    -3724.73296140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46982156
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123248 eV

  energy without entropy =      -94.63123248  energy(sigma->0) =      -94.63123248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 443)  ---------------------------------------


    POTLOK:  cpu time    8.3243: real time    8.3449
    SETDIJ:  cpu time    0.2047: real time    0.2052
    TRIAL :  cpu time   66.7361: real time   66.9256
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.2222: real time   76.4352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3808009E-07  (-0.1047632E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469389
  -exchange      EXHF   =        88.48731197
  -V(xc)+E(xc)   XCENC  =       114.18796244
  PAW double counting   =      3715.22618857    -3724.73293734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46980603
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 444)  ---------------------------------------


    POTLOK:  cpu time    8.3243: real time    8.3452
    SETDIJ:  cpu time    0.2459: real time    0.2465
    TRIAL :  cpu time   66.7988: real time   66.9628
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9599: real time    0.9623
    --------------------------------------------
      LOOP:  cpu time   76.3321: real time   76.5199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1765602E-07  (-0.1099373E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76471080
  -exchange      EXHF   =        88.48731254
  -V(xc)+E(xc)   XCENC  =       114.18798767
  PAW double counting   =      3715.22621452    -3724.73296334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981489
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123246 eV

  energy without entropy =      -94.63123246  energy(sigma->0) =      -94.63123246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 445)  ---------------------------------------


    POTLOK:  cpu time    8.3267: real time    8.3472
    SETDIJ:  cpu time    0.1984: real time    0.1989
    TRIAL :  cpu time   67.0514: real time   67.2605
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.5348: real time   76.7679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1273065E-07  (-0.1153112E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76468307
  -exchange      EXHF   =        88.48731155
  -V(xc)+E(xc)   XCENC  =       114.18796592
  PAW double counting   =      3715.22617417    -3724.73292289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981998
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123245 eV

  energy without entropy =      -94.63123245  energy(sigma->0) =      -94.63123245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 446)  ---------------------------------------


    POTLOK:  cpu time    8.3322: real time    8.3524
    SETDIJ:  cpu time    0.1989: real time    0.1994
    TRIAL :  cpu time   66.5496: real time   66.8729
    CORREC:  cpu time    0.0001: real time    0.0001
    EDDIAG:  cpu time   64.2514: real time   64.4077
    CHARGE:  cpu time    0.9551: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time  140.2891: real time  140.7917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5596576E-08  (-0.9938441E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2035859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2190.91934786
  -Hartree energ DENC   =     -3574.76469448
  -exchange      EXHF   =        88.48731229
  -V(xc)+E(xc)   XCENC  =       114.18797246
  PAW double counting   =      3715.22619270    -3724.73294150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46981546
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123244 eV

  energy without entropy =      -94.63123244  energy(sigma->0) =      -94.63123244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.0775


 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 -57.0247       2 -57.0019       3 -57.0043       4 -57.0070       5 -41.2809
       6 -41.3141       7 -41.2751       8 -41.2770       9 -69.8423      10 -69.8224
      11 -69.8254      12 -69.8276
 
 
 
 E-fermi : -10.1461     XC(G=0):  -0.1187     alpha+bet : -0.0564


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6046      2.00000
      2     -25.5824      2.00000
      3     -25.5680      2.00000
      4     -25.5276      2.00000
      5     -16.7063      2.00000
      6     -16.4155      2.00000
      7     -16.3902      2.00000
      8     -16.0431      2.00000
      9     -11.7285      2.00000
     10     -11.1364      2.00000
     11     -11.1303      2.00000
     12     -10.5735      2.00000
     13     -10.3714      2.00000
     14     -10.3713      2.00000
     15     -10.2986      2.00000
     16     -10.2986      2.00000
     17     -10.2857      2.00000
     18     -10.2856      2.00000
     19     -10.2086      2.00000
     20     -10.2085      2.00000
     21      -0.7779      0.00000
     22      -0.7775      0.00000
     23      -0.2811      0.00000
     24      -0.2801      0.00000
     25      -0.2602      0.00000
     26      -0.2601      0.00000
     27       0.1632      0.00000

 k-point     2 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.6018      2.00000
      2     -25.5894      2.00000
      3     -25.5630      2.00000
      4     -25.5286      2.00000
      5     -16.6357      2.00000
      6     -16.6075      2.00000
      7     -16.1687      2.00000
      8     -16.1442      2.00000
      9     -11.5519      2.00000
     10     -11.5449      2.00000
     11     -10.7388      2.00000
     12     -10.7323      2.00000
     13     -10.3541      2.00000
     14     -10.3541      2.00000
     15     -10.3426      2.00000
     16     -10.3426      2.00000
     17     -10.2414      2.00000
     18     -10.2414      2.00000
     19     -10.2260      2.00000
     20     -10.2260      2.00000
     21      -0.6478      0.00000
     22      -0.6469      0.00000
     23      -0.6255      0.00000
     24      -0.6255      0.00000
     25       0.1065      0.00000
     26       0.1094      0.00000
     27       0.1225      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   0.011  -0.000
 -0.000  -0.000  -4.361   0.000   0.000   8.548  -0.000  -0.000
 -0.002  -0.002   0.000  -4.397  -0.000  -0.000   8.605   0.000
  0.000   0.000   0.000  -0.000  -4.361  -0.000   0.000   8.548
  0.000   0.000   8.548  -0.000  -0.000 -18.886   0.000   0.000
  0.009   0.011  -0.000   8.605   0.000   0.000 -18.973  -0.000
 -0.000  -0.000  -0.000   0.000   8.548   0.000  -0.000 -18.886
 total augmentation occupancy for first ion, spin component:           1
  8.437  -3.743   0.000  -1.233  -0.020   0.000  -0.228  -0.003
 -3.743   1.781   0.000   0.791   0.013   0.000   0.138   0.002
  0.000   0.000   1.182   0.000   0.000   0.075   0.000   0.000
 -1.233   0.791   0.000   2.412   0.004   0.000   0.247   0.000
 -0.020   0.013   0.000   0.004   1.182   0.000   0.000   0.075
  0.000   0.000   0.075   0.000   0.000   0.005  -0.000  -0.000
 -0.228   0.138   0.000   0.247   0.000  -0.000   0.029   0.000
 -0.003   0.002   0.000   0.000   0.075  -0.000   0.000   0.005


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


    FORLOC:  cpu time    0.4154: real time    0.4164
    FORHF :  cpu time   53.3708: real time   53.5016
    FORNL :  cpu time    0.6023: real time    0.6038
    STRESS:  cpu time    4.1207: real time    4.1309
    FORCOR:  cpu time    8.4272: real time    8.4476
    OFIELD:  cpu time    0.0242: 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)   -0.31160

 E6    (eV) :    -0.1518
 E8    (eV) :    -0.1598
 % E8        : 51.27
    FORVDW:  cpu time    0.0122: 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    -680.44739  -680.46697  3551.83360     0.00000     0.00000     1.28754
  Hartree   139.79016   139.78362  3295.19092    -0.00004    -0.00000     0.34038
  E(xc)    -128.73760  -128.73768  -121.83580     0.00000     0.00000     0.00496
  Local      52.38650    52.40894 -7196.58469     0.00002     0.00001    -1.45378
  n-local   -54.32821   -54.32825   -73.68098    -0.00001     0.00000    -0.03191
  augment     2.17843     2.17853     1.88231     0.00000    -0.00000    -0.00199
  Kinetic   700.78613   700.79054   583.20635     0.00005     0.00000    -0.14206
  Fock      -32.20952   -32.20941   -40.53548     0.00000     0.00000    -0.01032
  vdW        -0.00002    -0.00002    -0.45852     0.00000     0.00000     0.00004
  -------------------------------------------------------------------------------------
  Total      -0.11400    -0.11317    -0.51474     0.00000     0.00000    -0.00714
  in kB      -0.01199    -0.01190    -0.05413     0.00000     0.00000    -0.00075
  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
 -----------------------------------------------------------------------------------------------
   -.220E+01 0.192E-06 -.142E+03   0.224E+01 -.234E-17 0.148E+03   -.891E-01 0.635E-21 -.656E+01
   0.255E-01 -.607E-05 -.144E+03   -.271E-01 -.348E-17 0.150E+03   0.159E-02 -.265E-22 -.640E+01
   0.612E-02 -.125E-05 -.144E+03   -.613E-02 0.596E-18 0.150E+03   0.113E-04 -.124E-23 -.640E+01
   0.267E-01 -.204E-05 -.144E+03   -.269E-01 0.882E-18 0.150E+03   0.273E-03 -.165E-23 -.639E+01
   0.155E-01 -.506E-06 -.348E+02   -.161E-01 -.419E-18 0.412E+02   0.182E-03 0.414E-24 -.619E+01
   0.375E+00 -.230E-05 -.350E+02   -.402E+00 -.354E-18 0.417E+02   0.564E-01 0.165E-22 -.627E+01
   0.364E-02 -.421E-06 -.348E+02   -.356E-02 -.742E-18 0.412E+02   0.427E-04 0.331E-23 -.619E+01
   0.169E-02 -.409E-06 -.348E+02   -.170E-02 -.383E-18 0.412E+02   0.330E-05 -.414E-24 -.619E+01
   0.129E+01 -.655E-06 0.151E+03   -.164E+01 0.763E-18 -.190E+03   0.350E+00 0.662E-23 0.361E+02
   0.864E-01 0.431E-05 0.152E+03   -.862E-01 0.290E-17 -.192E+03   -.219E-02 0.265E-21 0.362E+02
   0.860E-02 -.107E-05 0.152E+03   -.863E-02 0.193E-17 -.192E+03   0.423E-04 -.165E-22 0.362E+02
   0.170E-01 -.227E-05 0.152E+03   -.171E-01 0.572E-17 -.192E+03   0.113E-03 0.397E-22 0.362E+02
 -----------------------------------------------------------------------------------------------
   -.344E+00 -.124E-04 -.104E+03   -.347E-16 0.506E-17 0.171E-12   0.318E+00 0.920E-21 0.941E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00871      0.00000      4.23555        -0.060710     -0.000000     -0.814739
      0.00000      0.00000      8.46296         0.000044      0.000000     -0.001018
      0.00000      0.00000     12.69528        -0.000003      0.000000     -0.002645
      0.00000      0.00000     16.92761         0.000034     -0.000000     -0.000966
      0.00000      0.00000      1.07976        -0.000311     -0.000000     -0.003716
      0.00000      0.00000      5.31208         0.031690     -0.000000      0.173954
      0.00000      0.00000      9.54441         0.000123     -0.000000     -0.000473
      0.00000      0.00000     13.77673        -0.000009     -0.000000     -0.000480
      0.00000      0.00000      3.08417         0.031284     -0.000000      0.635397
      0.00000      0.00000      7.31649        -0.002179      0.000000      0.007706
      0.00000      0.00000     11.54882         0.000008     -0.000000      0.003171
      0.00000      0.00000     15.78114         0.000029      0.000000      0.003810
 -----------------------------------------------------------------------------------
    total drift:                                0.000014     -0.000012     -0.000704


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -94.94283413 eV

  energy  without entropy=      -94.94283413  energy(sigma->0) =      -94.94283413
  enthalpy is  TOTEN    =       -94.93332434 eV   P V=        0.00950979



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


    POTLOK:  cpu time    8.7845: real time    8.8060


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


     LOOP+:  cpu time34086.8429: real time34220.2284
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   878908. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      28194. kBytes
   fftplans  :     255870. kBytes
   grid      :     435626. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:       2317. kBytes
   wavefun   :     126894. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    34153.566
                            User time (sec):    32156.434
                          System time (sec):     1997.133
                         Elapsed time (sec):    34287.324
  
                   Maximum memory used (kb):     1278176.
                   Average memory used (kb):           0.
  
                          Minor page faults:     16744641
                          Major page faults:            0
                 Voluntary context switches:          383
