 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.10.21  12:01:09
 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 1.09  12 1.15
   5  0.000  0.000  0.064-   4 1.09
   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) 
   0.00000000  0.00000000  0.24989998
   0.00000000  0.00000000  0.49989998
   0.00000000  0.00000000  0.74989998
   0.00000000  0.00000000  0.99989998
   0.00029030  0.00000000  0.06407068
   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):
   0.00000000  0.00000000  4.23063186
   0.00000000  0.00000000  8.46295700
   0.00000000  0.00000000 12.69528214
   0.00000000  0.00000000 16.92760729
   0.00870901  0.00000000  1.08467174
   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   :        669.09 KBytes
  max/ min on nodes  :        168.33          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    2.3966: real time    2.4032
 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    0.0028: real time    0.0028


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


    POTLOK:  cpu time    8.3197: real time    8.3415
    SETDIJ:  cpu time    0.0914: real time    0.0917
    TRIAL :  cpu time   66.4404: real time   66.6545
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9574: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   75.8690: real time   76.1081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9454692E+02  (-0.7427922E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1982117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.66188360
  -exchange      EXHF   =        88.39566094
  -V(xc)+E(xc)   XCENC  =       114.21567949
  PAW double counting   =      3778.32220753    -3787.83366170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -588.95886916
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.54692073 eV

  energy without entropy =      -94.54692073  energy(sigma->0) =      -94.54692073
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2900: real time    8.3221
    SETDIJ:  cpu time    0.0965: real time    0.0968
    TRIAL :  cpu time   66.0928: real time   66.4672
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9585: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.4424: real time   75.8517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5184330E-01  (-0.3066379E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1960614 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3574.31033808
  -exchange      EXHF   =        88.40083221
  -V(xc)+E(xc)   XCENC  =       114.15709401
  PAW double counting   =      3753.47425257    -3762.96824583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.32630467
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.59876402 eV

  energy without entropy =      -94.59876402  energy(sigma->0) =      -94.59876402
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2972: real time    8.3260
    SETDIJ:  cpu time    0.0940: real time    0.0943
    TRIAL :  cpu time   66.6310: real time   66.9641
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9302: real time    0.9811
    --------------------------------------------
      LOOP:  cpu time   75.9556: real time   76.3686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2057146E-01  (-0.1219621E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1981498 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3574.07790957
  -exchange      EXHF   =        88.43243287
  -V(xc)+E(xc)   XCENC  =       114.14678977
  PAW double counting   =      3732.51237418    -3742.00063991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.60632858
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.61933549 eV

  energy without entropy =      -94.61933549  energy(sigma->0) =      -94.61933549
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3097: real time    8.3315
    SETDIJ:  cpu time    0.1002: real time    0.1004
    TRIAL :  cpu time   66.4489: real time   66.6422
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9495: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.8087: real time   76.0346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8443204E-02  (-0.4818396E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2008895 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.00277601
  -exchange      EXHF   =        88.47966301
  -V(xc)+E(xc)   XCENC  =       114.18676838
  PAW double counting   =      3720.09079926    -3729.58731521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.76886388
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.62777869 eV

  energy without entropy =      -94.62777869  energy(sigma->0) =      -94.62777869
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3125: real time    8.3342
    SETDIJ:  cpu time    0.0979: real time    0.0981
    TRIAL :  cpu time   66.3373: real time   66.7245
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   75.7082: real time   76.1198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3267297E-02  (-0.1933548E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2027868 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.47798129
  -exchange      EXHF   =        88.50012798
  -V(xc)+E(xc)   XCENC  =       114.20652073
  PAW double counting   =      3714.24163344    -3723.74575590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.32953670
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63104599 eV

  energy without entropy =      -94.63104599  energy(sigma->0) =      -94.63104599
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3028: real time    8.3325
    SETDIJ:  cpu time    0.1092: real time    0.1094
    TRIAL :  cpu time   66.3228: real time   66.6586
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.6943: real time   76.0623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284848E-02  (-0.6772664E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2037894 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.41078097
  -exchange      EXHF   =        88.49899485
  -V(xc)+E(xc)   XCENC  =       114.20258214
  PAW double counting   =      3713.17105733    -3722.67860344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.38952652
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63233084 eV

  energy without entropy =      -94.63233084  energy(sigma->0) =      -94.63233084
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4114: real time    8.4335
    SETDIJ:  cpu time    0.0064: real time    0.0064
    TRIAL :  cpu time   66.4420: real time   66.6263
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   75.8215: real time   76.0302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4373697E-03  (-0.2421196E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2043860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.29968623
  -exchange      EXHF   =        88.49640370
  -V(xc)+E(xc)   XCENC  =       114.19856971
  PAW double counting   =      3714.96375218    -3724.47265012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.49310320
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63276821 eV

  energy without entropy =      -94.63276821  energy(sigma->0) =      -94.63276821
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2960: real time    8.3282
    SETDIJ:  cpu time    0.1357: real time    0.1360
    TRIAL :  cpu time   66.1990: real time   66.5748
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9598
    --------------------------------------------
      LOOP:  cpu time   75.5912: real time   76.0023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1587711E-03  (-0.8371723E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2047837 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.30734808
  -exchange      EXHF   =        88.49771898
  -V(xc)+E(xc)   XCENC  =       114.19938835
  PAW double counting   =      3717.41477192    -3726.92475002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.48665389
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63292698 eV

  energy without entropy =      -94.63292698  energy(sigma->0) =      -94.63292698
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2982: real time    8.3271
    SETDIJ:  cpu time    0.1031: real time    0.1033
    TRIAL :  cpu time   66.3409: real time   66.6925
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   75.7024: real time   76.0860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4969347E-04  (-0.3130131E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2050089 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.34602795
  -exchange      EXHF   =        88.49953239
  -V(xc)+E(xc)   XCENC  =       114.20105804
  PAW double counting   =      3719.25520901    -3728.76610718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.45058674
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63297667 eV

  energy without entropy =      -94.63297667  energy(sigma->0) =      -94.63297667
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3115: real time    8.3333
    SETDIJ:  cpu time    0.0977: real time    0.0979
    TRIAL :  cpu time   66.7021: real time   66.8818
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   76.0710: real time   76.2754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1946756E-04  (-0.1209667E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.35168314
  -exchange      EXHF   =        88.49979553
  -V(xc)+E(xc)   XCENC  =       114.20141802
  PAW double counting   =      3720.38403304    -3729.89544905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.44505631
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63299614 eV

  energy without entropy =      -94.63299614  energy(sigma->0) =      -94.63299614
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3144: real time    8.3393
    SETDIJ:  cpu time    0.0954: real time    0.0956
    TRIAL :  cpu time   66.3707: real time   66.7580
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9581: real time    0.9608
    --------------------------------------------
      LOOP:  cpu time   75.7424: real time   76.1578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7013183E-05  (-0.4836367E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051554 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33453816
  -exchange      EXHF   =        88.49915466
  -V(xc)+E(xc)   XCENC  =       114.20061973
  PAW double counting   =      3720.99245157    -3730.50407894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46055776
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300315 eV

  energy without entropy =      -94.63300315  energy(sigma->0) =      -94.63300315
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3010: real time    8.3319
    SETDIJ:  cpu time    0.1009: real time    0.1011
    TRIAL :  cpu time   66.3999: real time   66.7539
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.7632: real time   76.1511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3641989E-05  (-0.2063825E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051580 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33313212
  -exchange      EXHF   =        88.49902000
  -V(xc)+E(xc)   XCENC  =       114.20052388
  PAW double counting   =      3721.35312441    -3730.86485375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46163497
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300679 eV

  energy without entropy =      -94.63300679  energy(sigma->0) =      -94.63300679
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3101: real time    8.3315
    SETDIJ:  cpu time    0.1037: real time    0.1041
    TRIAL :  cpu time   66.4957: real time   66.6749
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9588: real time    0.9615
    --------------------------------------------
      LOOP:  cpu time   75.8717: real time   76.0755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4906374E-06  (-0.9592023E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051488 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33451861
  -exchange      EXHF   =        88.49903163
  -V(xc)+E(xc)   XCENC  =       114.20059141
  PAW double counting   =      3721.53967545    -3731.05141242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46032051
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300728 eV

  energy without entropy =      -94.63300728  energy(sigma->0) =      -94.63300728
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3107: real time    8.3324
    SETDIJ:  cpu time    0.1081: real time    0.1084
    TRIAL :  cpu time   66.5999: real time   66.9740
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9589: real time    0.9614
    --------------------------------------------
      LOOP:  cpu time   75.9803: real time   76.3789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8171287E-06  (-0.7968902E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051406 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33501285
  -exchange      EXHF   =        88.49904187
  -V(xc)+E(xc)   XCENC  =       114.20060808
  PAW double counting   =      3721.59979099    -3731.11149982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.45988213
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300810 eV

  energy without entropy =      -94.63300810  energy(sigma->0) =      -94.63300810
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3045: real time    8.3369
    SETDIJ:  cpu time    0.1417: real time    0.1421
    TRIAL :  cpu time   66.3253: real time   66.6864
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9612
    --------------------------------------------
      LOOP:  cpu time   75.7332: real time   76.1296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1555732E-06  (-0.9000173E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051341 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33479381
  -exchange      EXHF   =        88.49903097
  -V(xc)+E(xc)   XCENC  =       114.20061324
  PAW double counting   =      3721.58741345    -3731.09909541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46012215
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300795 eV

  energy without entropy =      -94.63300795  energy(sigma->0) =      -94.63300795
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3059: real time    8.3273
    SETDIJ:  cpu time    0.0984: real time    0.0987
    TRIAL :  cpu time   66.7152: real time   66.8945
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   76.0814: real time   76.2849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1582362E-06  (-0.9456845E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051302 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33373471
  -exchange      EXHF   =        88.49899826
  -V(xc)+E(xc)   XCENC  =       114.20055318
  PAW double counting   =      3721.54977529    -3731.06143822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46110734
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300779 eV

  energy without entropy =      -94.63300779  energy(sigma->0) =      -94.63300779
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3075: real time    8.3293
    SETDIJ:  cpu time    0.1034: real time    0.1036
    TRIAL :  cpu time   66.4206: real time   66.6433
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9515: real time    0.9631
    --------------------------------------------
      LOOP:  cpu time   75.7864: real time   76.0426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1421295E-06  (-0.7902359E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051264 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33419871
  -exchange      EXHF   =        88.49901006
  -V(xc)+E(xc)   XCENC  =       114.20062357
  PAW double counting   =      3721.51704993    -3731.02870257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46073597
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300793 eV

  energy without entropy =      -94.63300793  energy(sigma->0) =      -94.63300793
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3067: real time    8.3286
    SETDIJ:  cpu time    0.1117: real time    0.1120
    TRIAL :  cpu time   66.2625: real time   66.7826
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9589: real time    0.9619
    --------------------------------------------
      LOOP:  cpu time   75.6420: real time   76.1871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1342733E-06  (-0.6854696E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33338587
  -exchange      EXHF   =        88.49898608
  -V(xc)+E(xc)   XCENC  =       114.20049111
  PAW double counting   =      3721.49235102    -3731.00399287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46140303
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300779 eV

  energy without entropy =      -94.63300779  energy(sigma->0) =      -94.63300779
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3061: real time    8.3279
    SETDIJ:  cpu time    0.1045: real time    0.1047
    TRIAL :  cpu time   67.8374: real time   68.0236
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   77.2079: real time   77.4188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4871690E-06  (-0.6456472E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051230 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33485046
  -exchange      EXHF   =        88.49902982
  -V(xc)+E(xc)   XCENC  =       114.20067862
  PAW double counting   =      3721.48097613    -3730.99261374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46017442
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300828 eV

  energy without entropy =      -94.63300828  energy(sigma->0) =      -94.63300828
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3080: real time    8.3298
    SETDIJ:  cpu time    0.1065: real time    0.1067
    TRIAL :  cpu time   66.4710: real time   66.6862
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9500: real time    0.9627
    --------------------------------------------
      LOOP:  cpu time   75.8382: real time   76.0881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3846858E-06  (-0.6831527E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051234 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33310051
  -exchange      EXHF   =        88.49897998
  -V(xc)+E(xc)   XCENC  =       114.20049638
  PAW double counting   =      3721.47010567    -3730.98173675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46169843
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300790 eV

  energy without entropy =      -94.63300790  energy(sigma->0) =      -94.63300790
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3042: real time    8.3279
    SETDIJ:  cpu time    0.1090: real time    0.1093
    TRIAL :  cpu time   66.2602: real time   66.6390
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   75.6296: real time   76.0350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6234623E-06  (-0.6923272E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33464005
  -exchange      EXHF   =        88.49902380
  -V(xc)+E(xc)   XCENC  =       114.20062988
  PAW double counting   =      3721.46857504    -3730.98020769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46033526
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300852 eV

  energy without entropy =      -94.63300852  energy(sigma->0) =      -94.63300852
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1677: real time    8.3323
    SETDIJ:  cpu time    0.1095: real time    0.1097
    TRIAL :  cpu time   66.5271: real time   66.7061
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9585: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   75.7671: real time   76.1138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8241564E-06  (-0.6543065E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33380004
  -exchange      EXHF   =        88.49899943
  -V(xc)+E(xc)   XCENC  =       114.20056041
  PAW double counting   =      3721.46601736    -3730.97764668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46108394
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3080: real time    8.3300
    SETDIJ:  cpu time    0.1098: real time    0.1100
    TRIAL :  cpu time   66.4971: real time   66.6988
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.8763: real time   76.1030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7722601E-06  (-0.5523465E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051224 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33404492
  -exchange      EXHF   =        88.49900620
  -V(xc)+E(xc)   XCENC  =       114.20060525
  PAW double counting   =      3721.46583462    -3730.97746423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46089115
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300847 eV

  energy without entropy =      -94.63300847  energy(sigma->0) =      -94.63300847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2994: real time    8.3285
    SETDIJ:  cpu time    0.1078: real time    0.1081
    TRIAL :  cpu time   66.3657: real time   66.7550
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   75.7399: real time   76.1613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7004473E-06  (-0.5943636E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33382519
  -exchange      EXHF   =        88.49899913
  -V(xc)+E(xc)   XCENC  =       114.20057598
  PAW double counting   =      3721.46518750    -3730.97681734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46107360
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300777 eV

  energy without entropy =      -94.63300777  energy(sigma->0) =      -94.63300777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3057: real time    8.3350
    SETDIJ:  cpu time    0.1003: real time    0.1006
    TRIAL :  cpu time   66.3489: real time   66.6816
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0860: real time    1.0890
    --------------------------------------------
      LOOP:  cpu time   75.8433: real time   76.2085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2535380E-06  (-0.6242235E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33384056
  -exchange      EXHF   =        88.49900096
  -V(xc)+E(xc)   XCENC  =       114.20059468
  PAW double counting   =      3721.46540423    -3730.97703351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46107956
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300802 eV

  energy without entropy =      -94.63300802  energy(sigma->0) =      -94.63300802
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3134: real time    8.3353
    SETDIJ:  cpu time    0.1210: real time    0.1214
    TRIAL :  cpu time   66.4371: real time   66.6298
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9615
    --------------------------------------------
      LOOP:  cpu time   75.8328: real time   76.0506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2441438E-06  (-0.5458325E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33383275
  -exchange      EXHF   =        88.49899989
  -V(xc)+E(xc)   XCENC  =       114.20054660
  PAW double counting   =      3721.46526331    -3730.97689285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103774
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2972: real time    8.3267
    SETDIJ:  cpu time    0.1151: real time    0.1154
    TRIAL :  cpu time   66.2169: real time   66.6026
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   75.5901: real time   76.0084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2424686E-06  (-0.5687382E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33441780
  -exchange      EXHF   =        88.49901543
  -V(xc)+E(xc)   XCENC  =       114.20064361
  PAW double counting   =      3721.46642249    -3730.97805232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46056519
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300802 eV

  energy without entropy =      -94.63300802  energy(sigma->0) =      -94.63300802
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3081: real time    8.3450
    SETDIJ:  cpu time    0.0915: real time    0.0917
    TRIAL :  cpu time   66.1851: real time   66.5433
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9593: real time    0.9617
    --------------------------------------------
      LOOP:  cpu time   75.5469: real time   75.9446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4701546E-06  (-0.6214181E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33336805
  -exchange      EXHF   =        88.49898806
  -V(xc)+E(xc)   XCENC  =       114.20052331
  PAW double counting   =      3721.46436185    -3730.97599058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46146884
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300849 eV

  energy without entropy =      -94.63300849  energy(sigma->0) =      -94.63300849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3028: real time    8.3261
    SETDIJ:  cpu time    0.1145: real time    0.1148
    TRIAL :  cpu time   66.4371: real time   66.6310
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   75.8153: real time   76.0353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3553996E-06  (-0.4955338E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051224 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33428148
  -exchange      EXHF   =        88.49901148
  -V(xc)+E(xc)   XCENC  =       114.20061511
  PAW double counting   =      3721.46609868    -3730.97772831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46066938
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300813 eV

  energy without entropy =      -94.63300813  energy(sigma->0) =      -94.63300813
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3026: real time    8.3327
    SETDIJ:  cpu time    0.1012: real time    0.1016
    TRIAL :  cpu time   66.3800: real time   66.7588
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9594: real time    0.9619
    --------------------------------------------
      LOOP:  cpu time   75.7467: real time   76.1586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3859514E-06  (-0.4864519E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33403429
  -exchange      EXHF   =        88.49900570
  -V(xc)+E(xc)   XCENC  =       114.20055690
  PAW double counting   =      3721.46528334    -3730.97691326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46085266
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300852 eV

  energy without entropy =      -94.63300852  energy(sigma->0) =      -94.63300852
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3121: real time    8.3338
    SETDIJ:  cpu time    0.1075: real time    0.1080
    TRIAL :  cpu time   66.1396: real time   66.4999
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9588: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   75.5196: real time   75.9045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4951698E-06  (-0.5440811E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33410452
  -exchange      EXHF   =        88.49900680
  -V(xc)+E(xc)   XCENC  =       114.20061526
  PAW double counting   =      3721.46578448    -3730.97741338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46084243
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300803 eV

  energy without entropy =      -94.63300803  energy(sigma->0) =      -94.63300803
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3111: real time    8.3327
    SETDIJ:  cpu time    0.1049: real time    0.1052
    TRIAL :  cpu time   66.6054: real time   66.8198
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9592: real time    0.9617
    --------------------------------------------
      LOOP:  cpu time   75.9837: real time   76.2225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2167144E-07  (-0.5381635E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33372876
  -exchange      EXHF   =        88.49899650
  -V(xc)+E(xc)   XCENC  =       114.20054536
  PAW double counting   =      3721.46481848    -3730.97644758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46113777
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300800 eV

  energy without entropy =      -94.63300800  energy(sigma->0) =      -94.63300800
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3845: real time    8.4110
    SETDIJ:  cpu time    0.0217: real time    0.0218
    TRIAL :  cpu time   66.3193: real time   66.7011
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.6870: real time   76.0978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3063451E-06  (-0.4947358E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33425659
  -exchange      EXHF   =        88.49901219
  -V(xc)+E(xc)   XCENC  =       114.20061471
  PAW double counting   =      3721.46567240    -3730.97730239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46069440
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300831 eV

  energy without entropy =      -94.63300831  energy(sigma->0) =      -94.63300831
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2986: real time    8.3299
    SETDIJ:  cpu time    0.1497: real time    0.1500
    TRIAL :  cpu time   66.2371: real time   66.6017
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   75.6441: real time   76.0428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2004922E-06  (-0.4607352E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33376384
  -exchange      EXHF   =        88.49899754
  -V(xc)+E(xc)   XCENC  =       114.20056742
  PAW double counting   =      3721.46503734    -3730.97666595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46112637
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300811 eV

  energy without entropy =      -94.63300811  energy(sigma->0) =      -94.63300811
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3082: real time    8.3301
    SETDIJ:  cpu time    0.1003: real time    0.1006
    TRIAL :  cpu time   66.4301: real time   66.6102
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   75.8008: real time   76.0054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3266919E-06  (-0.4664534E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051226 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397183
  -exchange      EXHF   =        88.49900332
  -V(xc)+E(xc)   XCENC  =       114.20056357
  PAW double counting   =      3721.46516998    -3730.97679922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46091937
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3104: real time    8.3311
    SETDIJ:  cpu time    0.1038: real time    0.1040
    TRIAL :  cpu time   68.1836: real time   69.8125
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0881: real time    1.0908
    --------------------------------------------
      LOOP:  cpu time   77.6896: real time   79.3422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4812996E-06  (-0.5087077E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051216 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33451691
  -exchange      EXHF   =        88.49901903
  -V(xc)+E(xc)   XCENC  =       114.20062608
  PAW double counting   =      3721.46586738    -3730.97749790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46045171
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300826 eV

  energy without entropy =      -94.63300826  energy(sigma->0) =      -94.63300826
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3078: real time    8.3342
    SETDIJ:  cpu time    0.0936: real time    0.0938
    TRIAL :  cpu time   66.5655: real time   66.7560
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   75.9278: real time   76.1495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6386113E-06  (-0.4850832E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051224 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33353573
  -exchange      EXHF   =        88.49899052
  -V(xc)+E(xc)   XCENC  =       114.20054791
  PAW double counting   =      3721.46469569    -3730.97632355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46132821
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300763 eV

  energy without entropy =      -94.63300763  energy(sigma->0) =      -94.63300763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3110: real time    8.3387
    SETDIJ:  cpu time    0.1010: real time    0.1013
    TRIAL :  cpu time   66.1285: real time   66.5114
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9597: real time    0.9623
    --------------------------------------------
      LOOP:  cpu time   75.5019: real time   75.9154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4912049E-06  (-0.4027827E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33422945
  -exchange      EXHF   =        88.49901149
  -V(xc)+E(xc)   XCENC  =       114.20060374
  PAW double counting   =      3721.46537567    -3730.97700570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46070962
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300812 eV

  energy without entropy =      -94.63300812  energy(sigma->0) =      -94.63300812
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3122: real time    8.3428
    SETDIJ:  cpu time    0.0938: real time    0.0940
    TRIAL :  cpu time   66.2383: real time   66.5654
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9598: real time    0.9621
    --------------------------------------------
      LOOP:  cpu time   75.6062: real time   75.9665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1863609E-06  (-0.3929547E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394036
  -exchange      EXHF   =        88.49900174
  -V(xc)+E(xc)   XCENC  =       114.20058640
  PAW double counting   =      3721.46507844    -3730.97670764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097227
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300793 eV

  energy without entropy =      -94.63300793  energy(sigma->0) =      -94.63300793
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3107: real time    8.3313
    SETDIJ:  cpu time    0.1042: real time    0.1044
    TRIAL :  cpu time   66.6136: real time   66.7926
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9605: real time    0.9630
    --------------------------------------------
      LOOP:  cpu time   75.9910: real time   76.1934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1385170E-06  (-0.4652797E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33382200
  -exchange      EXHF   =        88.49899961
  -V(xc)+E(xc)   XCENC  =       114.20056284
  PAW double counting   =      3721.46486299    -3730.97649168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46106559
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300807 eV

  energy without entropy =      -94.63300807  energy(sigma->0) =      -94.63300807
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3107: real time    8.3388
    SETDIJ:  cpu time    0.0938: real time    0.0940
    TRIAL :  cpu time   66.4875: real time   66.8640
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   75.8512: real time   76.2585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8421284E-07  (-0.5953545E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33422406
  -exchange      EXHF   =        88.49900970
  -V(xc)+E(xc)   XCENC  =       114.20060523
  PAW double counting   =      3721.46541401    -3730.97704369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46071492
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300799 eV

  energy without entropy =      -94.63300799  energy(sigma->0) =      -94.63300799
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3106: real time    8.3312
    SETDIJ:  cpu time    0.1040: real time    0.1043
    TRIAL :  cpu time   66.5698: real time   66.9238
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9599: real time    0.9624
    --------------------------------------------
      LOOP:  cpu time   75.9478: real time   76.3251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433350E-06  (-0.6652977E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33378114
  -exchange      EXHF   =        88.49899934
  -V(xc)+E(xc)   XCENC  =       114.20056299
  PAW double counting   =      3721.46471414    -3730.97634292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46110631
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300813 eV

  energy without entropy =      -94.63300813  energy(sigma->0) =      -94.63300813
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3165: real time    8.3371
    SETDIJ:  cpu time    0.1009: real time    0.1011
    TRIAL :  cpu time   66.5876: real time   66.7603
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9591: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   75.9667: real time   76.1627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1633816E-07  (-0.5718278E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33408654
  -exchange      EXHF   =        88.49900594
  -V(xc)+E(xc)   XCENC  =       114.20060739
  PAW double counting   =      3721.46524638    -3730.97687562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46085145
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300814 eV

  energy without entropy =      -94.63300814  energy(sigma->0) =      -94.63300814
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4089: real time    8.4335
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   66.2583: real time   66.6221
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0003: real time    1.0029
    --------------------------------------------
      LOOP:  cpu time   75.6749: real time   76.0658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4248295E-07  (-0.4493854E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33378348
  -exchange      EXHF   =        88.49899799
  -V(xc)+E(xc)   XCENC  =       114.20054432
  PAW double counting   =      3721.46467181    -3730.97630075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46108375
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300810 eV

  energy without entropy =      -94.63300810  energy(sigma->0) =      -94.63300810
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3023: real time    8.3316
    SETDIJ:  cpu time    0.1168: real time    0.1171
    TRIAL :  cpu time   66.6022: real time   66.9670
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9581: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.9822: real time   76.3791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6710161E-07  (-0.3950764E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33430629
  -exchange      EXHF   =        88.49901282
  -V(xc)+E(xc)   XCENC  =       114.20063233
  PAW double counting   =      3721.46559507    -3730.97722465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46066321
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300817 eV

  energy without entropy =      -94.63300817  energy(sigma->0) =      -94.63300817
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3076: real time    8.3284
    SETDIJ:  cpu time    0.1083: real time    0.1086
    TRIAL :  cpu time   66.5637: real time   66.7574
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9589: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   75.9411: real time   76.1582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5329398E-06  (-0.4006340E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33356472
  -exchange      EXHF   =        88.49899232
  -V(xc)+E(xc)   XCENC  =       114.20053773
  PAW double counting   =      3721.46428510    -3730.97591360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46129024
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3161: real time    8.3379
    SETDIJ:  cpu time    0.0985: real time    0.0987
    TRIAL :  cpu time   66.3267: real time   66.5682
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.7005: real time   75.9665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4383924E-06  (-0.3894247E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33426676
  -exchange      EXHF   =        88.49901193
  -V(xc)+E(xc)   XCENC  =       114.20060456
  PAW double counting   =      3721.46546445    -3730.97709403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46067399
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300807 eV

  energy without entropy =      -94.63300807  energy(sigma->0) =      -94.63300807
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1795: real time    8.3421
    SETDIJ:  cpu time    0.1027: real time    0.1029
    TRIAL :  cpu time   66.7060: real time   67.0190
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   75.9500: real time   76.4286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3657442E-06  (-0.4513765E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33398432
  -exchange      EXHF   =        88.49900403
  -V(xc)+E(xc)   XCENC  =       114.20057960
  PAW double counting   =      3721.46500645    -3730.97663562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46092361
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3019: real time    8.3309
    SETDIJ:  cpu time    0.1094: real time    0.1096
    TRIAL :  cpu time   66.6073: real time   66.9904
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9590: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   75.9796: real time   76.3949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5492525E-06  (-0.4883113E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397035
  -exchange      EXHF   =        88.49900286
  -V(xc)+E(xc)   XCENC  =       114.20059707
  PAW double counting   =      3721.46501220    -3730.97664112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095467
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300826 eV

  energy without entropy =      -94.63300826  energy(sigma->0) =      -94.63300826
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3129: real time    8.3346
    SETDIJ:  cpu time    0.1001: real time    0.1003
    TRIAL :  cpu time   66.3192: real time   66.6744
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9614
    --------------------------------------------
      LOOP:  cpu time   75.6932: real time   76.0733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5048037E-06  (-0.4395343E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33377929
  -exchange      EXHF   =        88.49899810
  -V(xc)+E(xc)   XCENC  =       114.20056357
  PAW double counting   =      3721.46455689    -3730.97618588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46110691
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3158: real time    8.3376
    SETDIJ:  cpu time    0.1022: real time    0.1025
    TRIAL :  cpu time   66.4786: real time   66.7122
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.8560: real time   76.1143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3078103E-06  (-0.3506972E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33405152
  -exchange      EXHF   =        88.49900636
  -V(xc)+E(xc)   XCENC  =       114.20058203
  PAW double counting   =      3721.46509699    -3730.97672620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46086148
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300806 eV

  energy without entropy =      -94.63300806  energy(sigma->0) =      -94.63300806
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3065: real time    8.3375
    SETDIJ:  cpu time    0.0966: real time    0.0969
    TRIAL :  cpu time   66.4449: real time   66.8228
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9599: real time    0.9626
    --------------------------------------------
      LOOP:  cpu time   75.8111: real time   76.2230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3997593E-07  (-0.3168390E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051218 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33419302
  -exchange      EXHF   =        88.49901007
  -V(xc)+E(xc)   XCENC  =       114.20059404
  PAW double counting   =      3721.46519553    -3730.97682514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46073535
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300810 eV

  energy without entropy =      -94.63300810  energy(sigma->0) =      -94.63300810
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3029: real time    8.3339
    SETDIJ:  cpu time    0.1146: real time    0.1149
    TRIAL :  cpu time   66.2352: real time   66.5872
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9614
    --------------------------------------------
      LOOP:  cpu time   75.6127: real time   75.9985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5531938E-06  (-0.3318765E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385655
  -exchange      EXHF   =        88.49899925
  -V(xc)+E(xc)   XCENC  =       114.20058369
  PAW double counting   =      3721.46496059    -3730.97658904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46105126
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300755 eV

  energy without entropy =      -94.63300755  energy(sigma->0) =      -94.63300755
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3154: real time    8.3371
    SETDIJ:  cpu time    0.1134: real time    0.1137
    TRIAL :  cpu time   66.6380: real time   66.8204
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   76.0281: real time   76.2353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1141780E-07  (-0.3849417E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394812
  -exchange      EXHF   =        88.49900312
  -V(xc)+E(xc)   XCENC  =       114.20056735
  PAW double counting   =      3721.46475159    -3730.97638093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46094631
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300754 eV

  energy without entropy =      -94.63300754  energy(sigma->0) =      -94.63300754
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3240: real time    8.3457
    SETDIJ:  cpu time    0.1512: real time    0.1516
    TRIAL :  cpu time   66.3183: real time   66.6054
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   75.7535: real time   76.0667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6004930E-06  (-0.4130325E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051216 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33418998
  -exchange      EXHF   =        88.49900941
  -V(xc)+E(xc)   XCENC  =       114.20062226
  PAW double counting   =      3721.46528107    -3730.97691067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46076600
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300814 eV

  energy without entropy =      -94.63300814  energy(sigma->0) =      -94.63300814
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3230: real time    8.3447
    SETDIJ:  cpu time    0.0878: real time    0.0880
    TRIAL :  cpu time   66.4023: real time   66.6181
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9597: real time    0.9623
    --------------------------------------------
      LOOP:  cpu time   75.7754: real time   76.0158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5075567E-06  (-0.4071996E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051225 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33356347
  -exchange      EXHF   =        88.49899186
  -V(xc)+E(xc)   XCENC  =       114.20051025
  PAW double counting   =      3721.46444040    -3730.97606834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46126409
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300763 eV

  energy without entropy =      -94.63300763  energy(sigma->0) =      -94.63300763
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3095: real time    8.3416
    SETDIJ:  cpu time    0.0981: real time    0.0983
    TRIAL :  cpu time   66.2049: real time   66.5941
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.5726: real time   75.9968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5900629E-06  (-0.3586349E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051218 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33462181
  -exchange      EXHF   =        88.49902209
  -V(xc)+E(xc)   XCENC  =       114.20066575
  PAW double counting   =      3721.46588765    -3730.97751809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46038957
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300822 eV

  energy without entropy =      -94.63300822  energy(sigma->0) =      -94.63300822
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3037: real time    8.3345
    SETDIJ:  cpu time    0.1045: real time    0.1048
    TRIAL :  cpu time   66.2362: real time   66.5739
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9603
    --------------------------------------------
      LOOP:  cpu time   75.6047: real time   75.9761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6937380E-06  (-0.3800714E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33347986
  -exchange      EXHF   =        88.49898861
  -V(xc)+E(xc)   XCENC  =       114.20052885
  PAW double counting   =      3721.46418026    -3730.97580832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46136283
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300753 eV

  energy without entropy =      -94.63300753  energy(sigma->0) =      -94.63300753
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3180: real time    8.3401
    SETDIJ:  cpu time    0.0966: real time    0.0968
    TRIAL :  cpu time   66.5915: real time   66.7861
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   75.9678: real time   76.1874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3079895E-06  (-0.3611225E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051225 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33408682
  -exchange      EXHF   =        88.49900651
  -V(xc)+E(xc)   XCENC  =       114.20058022
  PAW double counting   =      3721.46520024    -3730.97682940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46082434
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300783 eV

  energy without entropy =      -94.63300783  energy(sigma->0) =      -94.63300783
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3104: real time    8.3408
    SETDIJ:  cpu time    0.1004: real time    0.1007
    TRIAL :  cpu time   66.3524: real time   66.7244
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.7222: real time   76.1272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4227363E-06  (-0.4019711E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051217 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33431045
  -exchange      EXHF   =        88.49901418
  -V(xc)+E(xc)   XCENC  =       114.20062731
  PAW double counting   =      3721.46531478    -3730.97694481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46065503
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300826 eV

  energy without entropy =      -94.63300826  energy(sigma->0) =      -94.63300826
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3030: real time    8.3321
    SETDIJ:  cpu time    0.1029: real time    0.1032
    TRIAL :  cpu time   66.4030: real time   66.7493
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   75.7715: real time   76.1498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7842295E-06  (-0.3549608E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33362710
  -exchange      EXHF   =        88.49899222
  -V(xc)+E(xc)   XCENC  =       114.20053069
  PAW double counting   =      3721.46456239    -3730.97619052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46122091
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300747 eV

  energy without entropy =      -94.63300747  energy(sigma->0) =      -94.63300747
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3152: real time    8.3380
    SETDIJ:  cpu time    0.1017: real time    0.1020
    TRIAL :  cpu time   66.4832: real time   66.6662
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0781: real time    1.0843
    --------------------------------------------
      LOOP:  cpu time   75.9802: real time   76.1925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4556646E-06  (-0.3082380E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051216 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33435480
  -exchange      EXHF   =        88.49901462
  -V(xc)+E(xc)   XCENC  =       114.20064639
  PAW double counting   =      3721.46547519    -3730.97710508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46063000
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300793 eV

  energy without entropy =      -94.63300793  energy(sigma->0) =      -94.63300793
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3084: real time    8.3316
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   66.4623: real time   66.8458
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   75.7323: real time   76.1418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2612801E-06  (-0.3206706E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33341285
  -exchange      EXHF   =        88.49898718
  -V(xc)+E(xc)   XCENC  =       114.20051549
  PAW double counting   =      3721.46412500    -3730.97575287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46141538
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300767 eV

  energy without entropy =      -94.63300767  energy(sigma->0) =      -94.63300767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3077: real time    8.3369
    SETDIJ:  cpu time    0.1039: real time    0.1041
    TRIAL :  cpu time   66.3839: real time   66.7476
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9588: real time    0.9614
    --------------------------------------------
      LOOP:  cpu time   75.7573: real time   76.1530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1281383E-06  (-0.2913572E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33436205
  -exchange      EXHF   =        88.49901465
  -V(xc)+E(xc)   XCENC  =       114.20063218
  PAW double counting   =      3721.46545110    -3730.97708102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46060841
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300780 eV

  energy without entropy =      -94.63300780  energy(sigma->0) =      -94.63300780
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2958: real time    8.3264
    SETDIJ:  cpu time    0.1131: real time    0.1134
    TRIAL :  cpu time   66.7067: real time   66.9085
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9614
    --------------------------------------------
      LOOP:  cpu time   76.0769: real time   76.3123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2806651E-06  (-0.3258134E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051217 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385056
  -exchange      EXHF   =        88.49899954
  -V(xc)+E(xc)   XCENC  =       114.20056081
  PAW double counting   =      3721.46463947    -3730.97626852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103458
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300808 eV

  energy without entropy =      -94.63300808  energy(sigma->0) =      -94.63300808
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3086: real time    8.3325
    SETDIJ:  cpu time    0.1091: real time    0.1094
    TRIAL :  cpu time   66.3276: real time   66.7251
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9596: real time    0.9623
    --------------------------------------------
      LOOP:  cpu time   75.7080: real time   76.1323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5443662E-06  (-0.3066662E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389018
  -exchange      EXHF   =        88.49900095
  -V(xc)+E(xc)   XCENC  =       114.20058396
  PAW double counting   =      3721.46498413    -3730.97661257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101958
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300753 eV

  energy without entropy =      -94.63300753  energy(sigma->0) =      -94.63300753
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3072: real time    8.3385
    SETDIJ:  cpu time    0.1046: real time    0.1049
    TRIAL :  cpu time   66.5232: real time   66.8907
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9612
    --------------------------------------------
      LOOP:  cpu time   75.8965: real time   76.2981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1512835E-06  (-0.2628026E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33410930
  -exchange      EXHF   =        88.49900743
  -V(xc)+E(xc)   XCENC  =       114.20059787
  PAW double counting   =      3721.46497914    -3730.97660880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46081979
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3167: real time    8.3386
    SETDIJ:  cpu time    0.1054: real time    0.1056
    TRIAL :  cpu time   66.5889: real time   66.7700
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9599: real time    0.9626
    --------------------------------------------
      LOOP:  cpu time   75.9735: real time   76.1795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3127830E-06  (-0.2608842E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388953
  -exchange      EXHF   =        88.49900042
  -V(xc)+E(xc)   XCENC  =       114.20059009
  PAW double counting   =      3721.46486750    -3730.97649627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102597
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300800 eV

  energy without entropy =      -94.63300800  energy(sigma->0) =      -94.63300800
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3259: real time    8.3478
    SETDIJ:  cpu time    0.0957: real time    0.0959
    TRIAL :  cpu time   66.5253: real time   66.7550
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9593: real time    0.9619
    --------------------------------------------
      LOOP:  cpu time   75.9082: real time   76.1625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3964283E-06  (-0.3131356E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33376241
  -exchange      EXHF   =        88.49899761
  -V(xc)+E(xc)   XCENC  =       114.20055865
  PAW double counting   =      3721.46454589    -3730.97617466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46111844
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300760 eV

  energy without entropy =      -94.63300760  energy(sigma->0) =      -94.63300760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2274: real time    8.4098
    SETDIJ:  cpu time    0.0328: real time    0.0329
    TRIAL :  cpu time   66.4872: real time   66.7622
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0106: real time    1.0133
    --------------------------------------------
      LOOP:  cpu time   75.7599: real time   76.2201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4230824E-06  (-0.2643174E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33420468
  -exchange      EXHF   =        88.49901008
  -V(xc)+E(xc)   XCENC  =       114.20060138
  PAW double counting   =      3721.46524893    -3730.97687850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46073100
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300802 eV

  energy without entropy =      -94.63300802  energy(sigma->0) =      -94.63300802
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3161: real time    8.3380
    SETDIJ:  cpu time    0.1030: real time    0.1033
    TRIAL :  cpu time   66.4093: real time   66.5910
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9593: real time    0.9620
    --------------------------------------------
      LOOP:  cpu time   75.7905: real time   75.9971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1566614E-06  (-0.2588120E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051218 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397673
  -exchange      EXHF   =        88.49900303
  -V(xc)+E(xc)   XCENC  =       114.20059370
  PAW double counting   =      3721.46486855    -3730.97649760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46094458
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300787 eV

  energy without entropy =      -94.63300787  energy(sigma->0) =      -94.63300787
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3211: real time    8.3428
    SETDIJ:  cpu time    0.0939: real time    0.0941
    TRIAL :  cpu time   66.8478: real time   67.0744
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9592: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   76.2240: real time   76.4752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1770877E-06  (-0.2618130E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051224 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33375926
  -exchange      EXHF   =        88.49899703
  -V(xc)+E(xc)   XCENC  =       114.20054557
  PAW double counting   =      3721.46466458    -3730.97629309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46110828
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3033: real time    8.3340
    SETDIJ:  cpu time    0.1104: real time    0.1107
    TRIAL :  cpu time   66.2839: real time   66.6718
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9585: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   75.6579: real time   76.0794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1847270E-06  (-0.2619690E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051217 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33434454
  -exchange      EXHF   =        88.49901401
  -V(xc)+E(xc)   XCENC  =       114.20062317
  PAW double counting   =      3721.46536853    -3730.97699846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46061636
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300787 eV

  energy without entropy =      -94.63300787  energy(sigma->0) =      -94.63300787
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1817: real time    8.3452
    SETDIJ:  cpu time    0.1007: real time    0.1010
    TRIAL :  cpu time   66.6389: real time   66.8316
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9589: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   75.8832: real time   76.2424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4456178E-06  (-0.2732594E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051224 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33375149
  -exchange      EXHF   =        88.49899674
  -V(xc)+E(xc)   XCENC  =       114.20054350
  PAW double counting   =      3721.46469539    -3730.97632367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46111366
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300743 eV

  energy without entropy =      -94.63300743  energy(sigma->0) =      -94.63300743
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3157: real time    8.3384
    SETDIJ:  cpu time    0.1032: real time    0.1034
    TRIAL :  cpu time   66.4224: real time   66.6448
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9507: real time    0.9619
    --------------------------------------------
      LOOP:  cpu time   75.7944: real time   76.0510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2120273E-06  (-0.2840446E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33428650
  -exchange      EXHF   =        88.49901248
  -V(xc)+E(xc)   XCENC  =       114.20061428
  PAW double counting   =      3721.46535359    -3730.97698342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46066384
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3199: real time    8.3417
    SETDIJ:  cpu time    0.0956: real time    0.0958
    TRIAL :  cpu time   66.2088: real time   66.6031
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9591: real time    0.9619
    --------------------------------------------
      LOOP:  cpu time   75.5856: real time   76.0047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1062108E-07  (-0.2614200E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385700
  -exchange      EXHF   =        88.49899976
  -V(xc)+E(xc)   XCENC  =       114.20058707
  PAW double counting   =      3721.46483611    -3730.97646477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46105457
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300765 eV

  energy without entropy =      -94.63300765  energy(sigma->0) =      -94.63300765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3058: real time    8.3347
    SETDIJ:  cpu time    0.1029: real time    0.1032
    TRIAL :  cpu time   66.3083: real time   66.6368
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.6775: real time   76.0381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3263108E-06  (-0.2127315E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33378740
  -exchange      EXHF   =        88.49899844
  -V(xc)+E(xc)   XCENC  =       114.20055809
  PAW double counting   =      3721.46457938    -3730.97620826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46109333
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300732 eV

  energy without entropy =      -94.63300732  energy(sigma->0) =      -94.63300732
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3165: real time    8.3383
    SETDIJ:  cpu time    0.1434: real time    0.1438
    TRIAL :  cpu time   66.7045: real time   66.8975
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   76.1248: real time   76.3425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6158389E-06  (-0.2326156E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33417517
  -exchange      EXHF   =        88.49900911
  -V(xc)+E(xc)   XCENC  =       114.20060938
  PAW double counting   =      3721.46526471    -3730.97689411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46076762
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300794 eV

  energy without entropy =      -94.63300794  energy(sigma->0) =      -94.63300794
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3053: real time    8.3387
    SETDIJ:  cpu time    0.0982: real time    0.0985
    TRIAL :  cpu time   66.4951: real time   66.8844
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9603
    --------------------------------------------
      LOOP:  cpu time   75.8592: real time   76.2848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4872095E-06  (-0.2514063E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33384336
  -exchange      EXHF   =        88.49899938
  -V(xc)+E(xc)   XCENC  =       114.20056091
  PAW double counting   =      3721.46476913    -3730.97639788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46104140
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300745 eV

  energy without entropy =      -94.63300745  energy(sigma->0) =      -94.63300745
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3190: real time    8.3491
    SETDIJ:  cpu time    0.0948: real time    0.0950
    TRIAL :  cpu time   66.3858: real time   66.7205
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.7598: real time   76.1276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3078430E-06  (-0.2325729E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33411573
  -exchange      EXHF   =        88.49900757
  -V(xc)+E(xc)   XCENC  =       114.20060509
  PAW double counting   =      3721.46511387    -3730.97674326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46082106
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300776 eV

  energy without entropy =      -94.63300776  energy(sigma->0) =      -94.63300776
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3198: real time    8.3416
    SETDIJ:  cpu time    0.2059: real time    0.2064
    TRIAL :  cpu time   66.5810: real time   66.7687
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   76.0673: real time   76.2801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3141358E-06  (-0.2512956E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33380746
  -exchange      EXHF   =        88.49899847
  -V(xc)+E(xc)   XCENC  =       114.20056380
  PAW double counting   =      3721.46468158    -3730.97631020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46108004
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300807 eV

  energy without entropy =      -94.63300807  energy(sigma->0) =      -94.63300807
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3048: real time    8.3338
    SETDIJ:  cpu time    0.0974: real time    0.0977
    TRIAL :  cpu time   66.3383: real time   66.7222
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9605
    --------------------------------------------
      LOOP:  cpu time   75.7013: real time   76.1170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3500095E-06  (-0.2244008E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33410055
  -exchange      EXHF   =        88.49900726
  -V(xc)+E(xc)   XCENC  =       114.20059860
  PAW double counting   =      3721.46511729    -3730.97674653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46082955
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2984: real time    8.3357
    SETDIJ:  cpu time    0.1066: real time    0.1068
    TRIAL :  cpu time   66.4072: real time   66.7663
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9594: real time    0.9620
    --------------------------------------------
      LOOP:  cpu time   75.7736: real time   76.1728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1687945E-06  (-0.2053595E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394950
  -exchange      EXHF   =        88.49900283
  -V(xc)+E(xc)   XCENC  =       114.20059306
  PAW double counting   =      3721.46482678    -3730.97645590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097058
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300756 eV

  energy without entropy =      -94.63300756  energy(sigma->0) =      -94.63300756
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3179: real time    8.3414
    SETDIJ:  cpu time    0.0951: real time    0.0953
    TRIAL :  cpu time   66.4814: real time   66.6743
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9608: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   75.8599: real time   76.0792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2932939E-07  (-0.1972124E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33381554
  -exchange      EXHF   =        88.49899865
  -V(xc)+E(xc)   XCENC  =       114.20056238
  PAW double counting   =      3721.46469333    -3730.97632196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46107021
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300758 eV

  energy without entropy =      -94.63300758  energy(sigma->0) =      -94.63300758
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3160: real time    8.3428
    SETDIJ:  cpu time    0.1044: real time    0.1047
    TRIAL :  cpu time   66.2760: real time   66.6523
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9598: real time    0.9626
    --------------------------------------------
      LOOP:  cpu time   75.6588: real time   76.0649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1884646E-06  (-0.2342078E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33414169
  -exchange      EXHF   =        88.49900784
  -V(xc)+E(xc)   XCENC  =       114.20060102
  PAW double counting   =      3721.46514191    -3730.97677143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46079119
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300777 eV

  energy without entropy =      -94.63300777  energy(sigma->0) =      -94.63300777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3169: real time    8.3390
    SETDIJ:  cpu time    0.0984: real time    0.0987
    TRIAL :  cpu time   66.5390: real time   66.7391
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9605
    --------------------------------------------
      LOOP:  cpu time   75.9151: real time   76.1402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4759513E-06  (-0.2332654E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389145
  -exchange      EXHF   =        88.49900136
  -V(xc)+E(xc)   XCENC  =       114.20058269
  PAW double counting   =      3721.46484184    -3730.97647050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101698
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300730 eV

  energy without entropy =      -94.63300730  energy(sigma->0) =      -94.63300730
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3045: real time    8.3337
    SETDIJ:  cpu time    0.1058: real time    0.1061
    TRIAL :  cpu time   66.4023: real time   66.7846
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9584: real time    0.9612
    --------------------------------------------
      LOOP:  cpu time   75.7745: real time   76.1890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1351473E-06  (-0.1936765E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392408
  -exchange      EXHF   =        88.49900201
  -V(xc)+E(xc)   XCENC  =       114.20057116
  PAW double counting   =      3721.46475425    -3730.97638331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097295
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300716 eV

  energy without entropy =      -94.63300716  energy(sigma->0) =      -94.63300716
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3114: real time    8.3406
    SETDIJ:  cpu time    0.1015: real time    0.1017
    TRIAL :  cpu time   66.6025: real time   66.9380
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0808: real time    1.0840
    --------------------------------------------
      LOOP:  cpu time   76.0989: real time   76.4670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5919192E-06  (-0.1776281E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33412158
  -exchange      EXHF   =        88.49900781
  -V(xc)+E(xc)   XCENC  =       114.20060163
  PAW double counting   =      3721.46511634    -3730.97674567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46081205
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3135: real time    8.3369
    SETDIJ:  cpu time    0.1183: real time    0.1186
    TRIAL :  cpu time   66.4838: real time   66.6763
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9597: real time    0.9624
    --------------------------------------------
      LOOP:  cpu time   75.8772: real time   76.0961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2633774E-06  (-0.2069132E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389821
  -exchange      EXHF   =        88.49900090
  -V(xc)+E(xc)   XCENC  =       114.20057632
  PAW double counting   =      3721.46482146    -3730.97645026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100345
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300749 eV

  energy without entropy =      -94.63300749  energy(sigma->0) =      -94.63300749
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3042: real time    8.3337
    SETDIJ:  cpu time    0.0994: real time    0.0997
    TRIAL :  cpu time   66.4450: real time   66.8274
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   75.8098: real time   76.2253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1460789E-06  (-0.2002924E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33400512
  -exchange      EXHF   =        88.49900412
  -V(xc)+E(xc)   XCENC  =       114.20058025
  PAW double counting   =      3721.46496999    -3730.97659914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46090349
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3030: real time    8.3347
    SETDIJ:  cpu time    0.1029: real time    0.1031
    TRIAL :  cpu time   66.3430: real time   66.6826
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9597: real time    0.9624
    --------------------------------------------
      LOOP:  cpu time   75.7113: real time   76.0856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8446523E-07  (-0.2019738E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397575
  -exchange      EXHF   =        88.49900356
  -V(xc)+E(xc)   XCENC  =       114.20058273
  PAW double counting   =      3721.46492361    -3730.97655258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46093489
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300755 eV

  energy without entropy =      -94.63300755  energy(sigma->0) =      -94.63300755
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3041: real time    8.3378
    SETDIJ:  cpu time    0.1034: real time    0.1036
    TRIAL :  cpu time   66.5814: real time   66.7770
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9585: real time    0.9612
    --------------------------------------------
      LOOP:  cpu time   75.9505: real time   76.1828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1845342E-06  (-0.1760641E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33405900
  -exchange      EXHF   =        88.49900596
  -V(xc)+E(xc)   XCENC  =       114.20059029
  PAW double counting   =      3721.46503595    -3730.97666517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46086115
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300737 eV

  energy without entropy =      -94.63300737  energy(sigma->0) =      -94.63300737
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3055: real time    8.3352
    SETDIJ:  cpu time    0.1092: real time    0.1094
    TRIAL :  cpu time   66.2803: real time   66.6865
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.6547: real time   76.0940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3179885E-06  (-0.1713942E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396811
  -exchange      EXHF   =        88.49900312
  -V(xc)+E(xc)   XCENC  =       114.20060273
  PAW double counting   =      3721.46489370    -3730.97652273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096216
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3046: real time    8.3358
    SETDIJ:  cpu time    0.1023: real time    0.1027
    TRIAL :  cpu time   66.4496: real time   66.8049
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9601: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   75.8202: real time   76.2097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3198197E-06  (-0.1614508E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33380191
  -exchange      EXHF   =        88.49899820
  -V(xc)+E(xc)   XCENC  =       114.20055352
  PAW double counting   =      3721.46462477    -3730.97625351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46107419
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300737 eV

  energy without entropy =      -94.63300737  energy(sigma->0) =      -94.63300737
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3107: real time    8.3322
    SETDIJ:  cpu time    0.1035: real time    0.1038
    TRIAL :  cpu time   66.5336: real time   66.7202
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9601: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   75.9098: real time   76.1209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1427143E-06  (-0.1951033E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33409773
  -exchange      EXHF   =        88.49900686
  -V(xc)+E(xc)   XCENC  =       114.20060569
  PAW double counting   =      3721.46512173    -3730.97675094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46083887
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300751 eV

  energy without entropy =      -94.63300751  energy(sigma->0) =      -94.63300751
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3206: real time    8.3467
    SETDIJ:  cpu time    0.0959: real time    0.0961
    TRIAL :  cpu time   69.0120: real time   69.4204
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9590: real time    0.9615
    --------------------------------------------
      LOOP:  cpu time   78.3891: real time   78.8262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2674824E-07  (-0.2279077E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394178
  -exchange      EXHF   =        88.49900227
  -V(xc)+E(xc)   XCENC  =       114.20058181
  PAW double counting   =      3721.46486062    -3730.97648955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096667
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300754 eV

  energy without entropy =      -94.63300754  energy(sigma->0) =      -94.63300754
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3061: real time    8.3368
    SETDIJ:  cpu time    0.1043: real time    0.1045
    TRIAL :  cpu time   66.6209: real time   66.9770
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9594: real time    0.9619
    --------------------------------------------
      LOOP:  cpu time   75.9929: real time   76.3824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1740864E-07  (-0.1848645E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33395507
  -exchange      EXHF   =        88.49900274
  -V(xc)+E(xc)   XCENC  =       114.20057839
  PAW double counting   =      3721.46483718    -3730.97646627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095029
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300755 eV

  energy without entropy =      -94.63300755  energy(sigma->0) =      -94.63300755
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3153: real time    8.3379
    SETDIJ:  cpu time    0.1053: real time    0.1058
    TRIAL :  cpu time   66.7065: real time   66.9331
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9584: real time    0.9609
    --------------------------------------------
      LOOP:  cpu time   76.0882: real time   76.3404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3390278E-07  (-0.1878015E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33401279
  -exchange      EXHF   =        88.49900440
  -V(xc)+E(xc)   XCENC  =       114.20059272
  PAW double counting   =      3721.46497048    -3730.97659959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46090857
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300759 eV

  energy without entropy =      -94.63300759  energy(sigma->0) =      -94.63300759
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3175: real time    8.3394
    SETDIJ:  cpu time    0.0973: real time    0.0975
    TRIAL :  cpu time   66.3767: real time   66.7613
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9574: real time    0.9598
    --------------------------------------------
      LOOP:  cpu time   75.7514: real time   76.1606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7888502E-08  (-0.1881003E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390139
  -exchange      EXHF   =        88.49900154
  -V(xc)+E(xc)   XCENC  =       114.20058061
  PAW double counting   =      3721.46476689    -3730.97639581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100521
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300759 eV

  energy without entropy =      -94.63300759  energy(sigma->0) =      -94.63300759
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3137: real time    8.3450
    SETDIJ:  cpu time    0.1442: real time    0.1445
    TRIAL :  cpu time   66.3027: real time   66.6692
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9630
    --------------------------------------------
      LOOP:  cpu time   75.7184: real time   76.1252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4441063E-06  (-0.1639609E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33395428
  -exchange      EXHF   =        88.49900258
  -V(xc)+E(xc)   XCENC  =       114.20057650
  PAW double counting   =      3721.46489345    -3730.97652240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46094875
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300715 eV

  energy without entropy =      -94.63300715  energy(sigma->0) =      -94.63300715
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3110: real time    8.3328
    SETDIJ:  cpu time    0.1098: real time    0.1101
    TRIAL :  cpu time   66.4274: real time   66.6323
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.8077: real time   76.0372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6540708E-06  (-0.1625682E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33400256
  -exchange      EXHF   =        88.49900443
  -V(xc)+E(xc)   XCENC  =       114.20060816
  PAW double counting   =      3721.46494641    -3730.97657548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46093452
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300780 eV

  energy without entropy =      -94.63300780  energy(sigma->0) =      -94.63300780
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3159: real time    8.3388
    SETDIJ:  cpu time    0.0963: real time    0.0965
    TRIAL :  cpu time   66.2559: real time   66.4953
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9588: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   75.6293: real time   75.8942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4908111E-06  (-0.1571763E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389044
  -exchange      EXHF   =        88.49900061
  -V(xc)+E(xc)   XCENC  =       114.20055324
  PAW double counting   =      3721.46469568    -3730.97632471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098745
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300731 eV

  energy without entropy =      -94.63300731  energy(sigma->0) =      -94.63300731
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2936: real time    8.3245
    SETDIJ:  cpu time    0.1164: real time    0.1166
    TRIAL :  cpu time   66.1403: real time   66.6614
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9632
    --------------------------------------------
      LOOP:  cpu time   75.5133: real time   76.0679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5017982E-06  (-0.1534669E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33406448
  -exchange      EXHF   =        88.49900586
  -V(xc)+E(xc)   XCENC  =       114.20061638
  PAW double counting   =      3721.46511579    -3730.97674483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46088229
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300782 eV

  energy without entropy =      -94.63300782  energy(sigma->0) =      -94.63300782
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3116: real time    8.3334
    SETDIJ:  cpu time    0.0986: real time    0.0988
    TRIAL :  cpu time   66.5619: real time   66.7422
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9588: real time    0.9612
    --------------------------------------------
      LOOP:  cpu time   75.9341: real time   76.1389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5724028E-06  (-0.1525648E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33382525
  -exchange      EXHF   =        88.49899919
  -V(xc)+E(xc)   XCENC  =       114.20053848
  PAW double counting   =      3721.46463977    -3730.97626853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103667
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300724 eV

  energy without entropy =      -94.63300724  energy(sigma->0) =      -94.63300724
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3126: real time    8.3343
    SETDIJ:  cpu time    0.0926: real time    0.0929
    TRIAL :  cpu time   66.5550: real time   66.7653
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.9210: real time   76.1558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7764356E-08  (-0.1761200E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051217 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33428982
  -exchange      EXHF   =        88.49901248
  -V(xc)+E(xc)   XCENC  =       114.20065615
  PAW double counting   =      3721.46535756    -3730.97698725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46070214
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300725 eV

  energy without entropy =      -94.63300725  energy(sigma->0) =      -94.63300725
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3019: real time    8.3316
    SETDIJ:  cpu time    0.1036: real time    0.1039
    TRIAL :  cpu time   66.2895: real time   66.6726
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9594: real time    0.9619
    --------------------------------------------
      LOOP:  cpu time   75.6574: real time   76.0730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4280537E-08  (-0.1902148E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33352321
  -exchange      EXHF   =        88.49899020
  -V(xc)+E(xc)   XCENC  =       114.20050126
  PAW double counting   =      3721.46421065    -3730.97583877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46129315
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300726 eV

  energy without entropy =      -94.63300726  energy(sigma->0) =      -94.63300726
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1748: real time    8.3383
    SETDIJ:  cpu time    0.0945: real time    0.0947
    TRIAL :  cpu time   66.5203: real time   66.7033
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9600: real time    0.9625
    --------------------------------------------
      LOOP:  cpu time   75.7519: real time   76.1012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5599959E-06  (-0.1572690E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33434463
  -exchange      EXHF   =        88.49901376
  -V(xc)+E(xc)   XCENC  =       114.20065420
  PAW double counting   =      3721.46547242    -3730.97710226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46064707
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300782 eV

  energy without entropy =      -94.63300782  energy(sigma->0) =      -94.63300782
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3088: real time    8.3303
    SETDIJ:  cpu time    0.1055: real time    0.1058
    TRIAL :  cpu time   66.4886: real time   66.6891
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.8634: real time   76.0882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3474624E-06  (-0.1535756E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33370250
  -exchange      EXHF   =        88.49899533
  -V(xc)+E(xc)   XCENC  =       114.20051549
  PAW double counting   =      3721.46446734    -3730.97609585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46113304
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300747 eV

  energy without entropy =      -94.63300747  energy(sigma->0) =      -94.63300747
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3059: real time    8.3347
    SETDIJ:  cpu time    0.0986: real time    0.0989
    TRIAL :  cpu time   66.3238: real time   66.7227
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9574: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   75.6876: real time   76.1182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3170608E-06  (-0.1415880E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051218 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33427145
  -exchange      EXHF   =        88.49901208
  -V(xc)+E(xc)   XCENC  =       114.20066286
  PAW double counting   =      3721.46538529    -3730.97701485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46072748
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2954: real time    8.3262
    SETDIJ:  cpu time    0.1114: real time    0.1117
    TRIAL :  cpu time   66.3211: real time   66.6627
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.6853: real time   76.0630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3995642E-06  (-0.1559057E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33356131
  -exchange      EXHF   =        88.49899094
  -V(xc)+E(xc)   XCENC  =       114.20049827
  PAW double counting   =      3721.46428430    -3730.97591252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46125283
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300739 eV

  energy without entropy =      -94.63300739  energy(sigma->0) =      -94.63300739
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2990: real time    8.3205
    SETDIJ:  cpu time    0.1180: real time    0.1183
    TRIAL :  cpu time   66.5254: real time   66.7416
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9594: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   75.9038: real time   76.1441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5735060E-06  (-0.1617257E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33430107
  -exchange      EXHF   =        88.49901324
  -V(xc)+E(xc)   XCENC  =       114.20066125
  PAW double counting   =      3721.46534449    -3730.97697432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46069731
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300796 eV

  energy without entropy =      -94.63300796  energy(sigma->0) =      -94.63300796
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3002: real time    8.3293
    SETDIJ:  cpu time    0.1124: real time    0.1127
    TRIAL :  cpu time   66.3531: real time   66.7360
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   75.7234: real time   76.1380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7664898E-06  (-0.1561333E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33367700
  -exchange      EXHF   =        88.49899482
  -V(xc)+E(xc)   XCENC  =       114.20052405
  PAW double counting   =      3721.46437890    -3730.97600750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46116622
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300719 eV

  energy without entropy =      -94.63300719  energy(sigma->0) =      -94.63300719
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3115: real time    8.3334
    SETDIJ:  cpu time    0.1021: real time    0.1024
    TRIAL :  cpu time   66.2649: real time   66.6074
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.6395: real time   76.0069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3971081E-06  (-0.1212573E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33410491
  -exchange      EXHF   =        88.49900690
  -V(xc)+E(xc)   XCENC  =       114.20060994
  PAW double counting   =      3721.46516816    -3730.97679733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46083611
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300759 eV

  energy without entropy =      -94.63300759  energy(sigma->0) =      -94.63300759
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3101: real time    8.3320
    SETDIJ:  cpu time    0.1076: real time    0.1079
    TRIAL :  cpu time   66.5739: real time   66.7605
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9604: real time    0.9630
    --------------------------------------------
      LOOP:  cpu time   75.9543: real time   76.1656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2111501E-06  (-0.1588609E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051218 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33404245
  -exchange      EXHF   =        88.49900508
  -V(xc)+E(xc)   XCENC  =       114.20058586
  PAW double counting   =      3721.46495966    -3730.97658899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46087273
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300780 eV

  energy without entropy =      -94.63300780  energy(sigma->0) =      -94.63300780
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3022: real time    8.3337
    SETDIJ:  cpu time    0.1077: real time    0.1079
    TRIAL :  cpu time   66.2289: real time   66.6089
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9613: real time    0.9642
    --------------------------------------------
      LOOP:  cpu time   75.6019: real time   76.0164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5782567E-08  (-0.1782359E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33383638
  -exchange      EXHF   =        88.49899940
  -V(xc)+E(xc)   XCENC  =       114.20056536
  PAW double counting   =      3721.46478134    -3730.97640988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46105340
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300779 eV

  energy without entropy =      -94.63300779  energy(sigma->0) =      -94.63300779
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3022: real time    8.3317
    SETDIJ:  cpu time    0.1061: real time    0.1063
    TRIAL :  cpu time   66.2647: real time   66.6206
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9607: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   75.6354: real time   76.0238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307862E-06  (-0.1838427E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33415264
  -exchange      EXHF   =        88.49900836
  -V(xc)+E(xc)   XCENC  =       114.20062189
  PAW double counting   =      3721.46513917    -3730.97676864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46080183
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300793 eV

  energy without entropy =      -94.63300793  energy(sigma->0) =      -94.63300793
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3101: real time    8.3316
    SETDIJ:  cpu time    0.1097: real time    0.1100
    TRIAL :  cpu time   66.6769: real time   66.8580
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9592: real time    0.9619
    --------------------------------------------
      LOOP:  cpu time   76.0577: real time   76.2633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7348895E-06  (-0.1753985E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33378061
  -exchange      EXHF   =        88.49899744
  -V(xc)+E(xc)   XCENC  =       114.20054431
  PAW double counting   =      3721.46456317    -3730.97619200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46108526
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300719 eV

  energy without entropy =      -94.63300719  energy(sigma->0) =      -94.63300719
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3079: real time    8.3293
    SETDIJ:  cpu time    0.1173: real time    0.1176
    TRIAL :  cpu time   66.4370: real time   66.8322
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9601: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   75.8239: real time   76.2435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8064235E-06  (-0.1400486E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33410552
  -exchange      EXHF   =        88.49900756
  -V(xc)+E(xc)   XCENC  =       114.20060956
  PAW double counting   =      3721.46504655    -3730.97667596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46083595
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300800 eV

  energy without entropy =      -94.63300800  energy(sigma->0) =      -94.63300800
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3071: real time    8.3383
    SETDIJ:  cpu time    0.1032: real time    0.1035
    TRIAL :  cpu time   66.4584: real time   66.8405
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9605
    --------------------------------------------
      LOOP:  cpu time   75.8284: real time   76.2447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1162780E-06  (-0.1330884E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051218 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394767
  -exchange      EXHF   =        88.49900230
  -V(xc)+E(xc)   XCENC  =       114.20058462
  PAW double counting   =      3721.46491010    -3730.97653908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096391
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300788 eV

  energy without entropy =      -94.63300788  energy(sigma->0) =      -94.63300788
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3187: real time    8.3414
    SETDIJ:  cpu time    0.1110: real time    0.1112
    TRIAL :  cpu time   66.4068: real time   66.6098
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.7962: real time   76.0250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3783493E-06  (-0.1242544E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33380753
  -exchange      EXHF   =        88.49899837
  -V(xc)+E(xc)   XCENC  =       114.20055910
  PAW double counting   =      3721.46469947    -3730.97632801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46107467
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300750 eV

  energy without entropy =      -94.63300750  energy(sigma->0) =      -94.63300750
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3146: real time    8.3362
    SETDIJ:  cpu time    0.1117: real time    0.1120
    TRIAL :  cpu time   66.3174: real time   66.5076
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   75.7040: real time   75.9188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4271051E-06  (-0.1385587E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051218 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33420485
  -exchange      EXHF   =        88.49901012
  -V(xc)+E(xc)   XCENC  =       114.20064268
  PAW double counting   =      3721.46515994    -3730.97678966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46077192
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300793 eV

  energy without entropy =      -94.63300793  energy(sigma->0) =      -94.63300793
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3207: real time    8.3424
    SETDIJ:  cpu time    0.0921: real time    0.0923
    TRIAL :  cpu time   66.5864: real time   66.7816
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.9595: real time   76.1793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6783944E-06  (-0.1482570E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33357179
  -exchange      EXHF   =        88.49899157
  -V(xc)+E(xc)   XCENC  =       114.20051034
  PAW double counting   =      3721.46426051    -3730.97588878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46125487
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300725 eV

  energy without entropy =      -94.63300725  energy(sigma->0) =      -94.63300725
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3048: real time    8.3371
    SETDIJ:  cpu time    0.1038: real time    0.1040
    TRIAL :  cpu time   66.2657: real time   66.6417
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.6348: real time   76.0461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4715503E-06  (-0.1362048E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33425508
  -exchange      EXHF   =        88.49901133
  -V(xc)+E(xc)   XCENC  =       114.20063156
  PAW double counting   =      3721.46534683    -3730.97697635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46071177
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3076: real time    8.3364
    SETDIJ:  cpu time    0.1024: real time    0.1026
    TRIAL :  cpu time   66.3676: real time   66.7243
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   75.7366: real time   76.1249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1190115E-06  (-0.1603415E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392268
  -exchange      EXHF   =        88.49900177
  -V(xc)+E(xc)   XCENC  =       114.20058117
  PAW double counting   =      3721.46478015    -3730.97640918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098459
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300760 eV

  energy without entropy =      -94.63300760  energy(sigma->0) =      -94.63300760
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3076: real time    8.3304
    SETDIJ:  cpu time    0.1059: real time    0.1061
    TRIAL :  cpu time   66.4841: real time   66.6650
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0541: real time    1.0602
    --------------------------------------------
      LOOP:  cpu time   75.9544: real time   76.1645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3830883E-07  (-0.1441223E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33379143
  -exchange      EXHF   =        88.49899821
  -V(xc)+E(xc)   XCENC  =       114.20056858
  PAW double counting   =      3721.46462125    -3730.97624986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46110016
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3099: real time    8.3330
    SETDIJ:  cpu time    0.0067: real time    0.0067
    TRIAL :  cpu time   66.4773: real time   66.8591
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.7511: real time   76.1587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2063180E-06  (-0.1112318E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33407017
  -exchange      EXHF   =        88.49900612
  -V(xc)+E(xc)   XCENC  =       114.20058139
  PAW double counting   =      3721.46501374    -3730.97664304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46084124
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300744 eV

  energy without entropy =      -94.63300744  energy(sigma->0) =      -94.63300744
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3047: real time    8.3335
    SETDIJ:  cpu time    0.1069: real time    0.1073
    TRIAL :  cpu time   66.3715: real time   66.7521
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.7435: real time   76.1561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3463838E-06  (-0.1329062E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33415008
  -exchange      EXHF   =        88.49900826
  -V(xc)+E(xc)   XCENC  =       114.20060930
  PAW double counting   =      3721.46514734    -3730.97677674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46079163
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3249: real time    8.3477
    SETDIJ:  cpu time    0.0921: real time    0.0923
    TRIAL :  cpu time   66.5245: real time   66.7192
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.8996: real time   76.1217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4136082E-06  (-0.1729627E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33376376
  -exchange      EXHF   =        88.49899711
  -V(xc)+E(xc)   XCENC  =       114.20055717
  PAW double counting   =      3721.46461444    -3730.97624298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46111511
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300737 eV

  energy without entropy =      -94.63300737  energy(sigma->0) =      -94.63300737
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3210: real time    8.3426
    SETDIJ:  cpu time    0.0946: real time    0.0948
    TRIAL :  cpu time   66.4058: real time   66.6235
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9605
    --------------------------------------------
      LOOP:  cpu time   75.7813: real time   76.0236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5853149E-06  (-0.1722356E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33411087
  -exchange      EXHF   =        88.49900764
  -V(xc)+E(xc)   XCENC  =       114.20062140
  PAW double counting   =      3721.46508977    -3730.97671912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46084253
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300795 eV

  energy without entropy =      -94.63300795  energy(sigma->0) =      -94.63300795
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3130: real time    8.3361
    SETDIJ:  cpu time    0.1040: real time    0.1042
    TRIAL :  cpu time   66.4994: real time   66.6948
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9494: real time    0.9620
    --------------------------------------------
      LOOP:  cpu time   75.8674: real time   76.0987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7638801E-06  (-0.1444265E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33373357
  -exchange      EXHF   =        88.49899642
  -V(xc)+E(xc)   XCENC  =       114.20053412
  PAW double counting   =      3721.46449391    -3730.97612259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46112125
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300719 eV

  energy without entropy =      -94.63300719  energy(sigma->0) =      -94.63300719
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3115: real time    8.3333
    SETDIJ:  cpu time    0.1120: real time    0.1123
    TRIAL :  cpu time   66.5241: real time   66.9100
    CORREC:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.9594: real time    0.9620
    --------------------------------------------
      LOOP:  cpu time   75.9086: real time   76.3190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4173658E-06  (-0.1383288E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33416464
  -exchange      EXHF   =        88.49900874
  -V(xc)+E(xc)   XCENC  =       114.20062597
  PAW double counting   =      3721.46523760    -3730.97686693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46079411
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300761 eV

  energy without entropy =      -94.63300761  energy(sigma->0) =      -94.63300761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3060: real time    8.3359
    SETDIJ:  cpu time    0.1013: real time    0.1015
    TRIAL :  cpu time   66.3415: real time   66.6842
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9599: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   75.7112: real time   76.0869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050553E-06  (-0.1707092E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389227
  -exchange      EXHF   =        88.49900103
  -V(xc)+E(xc)   XCENC  =       114.20057808
  PAW double counting   =      3721.46470904    -3730.97633805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101130
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4067: real time    8.4286
    SETDIJ:  cpu time    0.0186: real time    0.0186
    TRIAL :  cpu time   66.5274: real time   66.7125
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9616: real time    0.9644
    --------------------------------------------
      LOOP:  cpu time   75.9174: real time   76.1272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3026244E-06  (-0.1899790E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051224 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33381983
  -exchange      EXHF   =        88.49899872
  -V(xc)+E(xc)   XCENC  =       114.20054606
  PAW double counting   =      3721.46467496    -3730.97630361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46104947
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300741 eV

  energy without entropy =      -94.63300741  energy(sigma->0) =      -94.63300741
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time    8.3111: real time    8.3421
    SETDIJ:  cpu time    0.1524: real time    0.1527
    TRIAL :  cpu time   66.3390: real time   66.7248
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9591: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   75.7635: real time   76.1835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6233231E-06  (-0.1945074E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051216 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33434095
  -exchange      EXHF   =        88.49901392
  -V(xc)+E(xc)   XCENC  =       114.20065036
  PAW double counting   =      3721.46539737    -3730.97702726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46064723
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300803 eV

  energy without entropy =      -94.63300803  energy(sigma->0) =      -94.63300803
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time    8.3104: real time    8.3393
    SETDIJ:  cpu time    0.0978: real time    0.0980
    TRIAL :  cpu time   66.4922: real time   66.8457
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9609: real time    0.9637
    --------------------------------------------
      LOOP:  cpu time   75.8637: real time   76.2491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5344577E-06  (-0.1735758E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33353276
  -exchange      EXHF   =        88.49899061
  -V(xc)+E(xc)   XCENC  =       114.20052967
  PAW double counting   =      3721.46427670    -3730.97590475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46131275
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300750 eV

  energy without entropy =      -94.63300750  energy(sigma->0) =      -94.63300750
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time    8.3143: real time    8.3360
    SETDIJ:  cpu time    0.1020: real time    0.1022
    TRIAL :  cpu time   66.6355: real time   66.8241
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   76.0115: real time   76.2248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1989574E-06  (-0.1324253E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33410075
  -exchange      EXHF   =        88.49900715
  -V(xc)+E(xc)   XCENC  =       114.20060654
  PAW double counting   =      3721.46506386    -3730.97669314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46083712
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time    8.3189: real time    8.3439
    SETDIJ:  cpu time    0.0969: real time    0.0971
    TRIAL :  cpu time   66.3076: real time   66.6900
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.6828: real time   76.0933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1902981E-07  (-0.1398622E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33400662
  -exchange      EXHF   =        88.49900402
  -V(xc)+E(xc)   XCENC  =       114.20058472
  PAW double counting   =      3721.46492952    -3730.97655862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46090649
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time    8.3065: real time    8.3354
    SETDIJ:  cpu time    0.1019: real time    0.1021
    TRIAL :  cpu time   66.2650: real time   66.6178
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9601: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   75.6359: real time   76.0206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9964879E-07  (-0.1434841E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391554
  -exchange      EXHF   =        88.49900169
  -V(xc)+E(xc)   XCENC  =       114.20058188
  PAW double counting   =      3721.46475507    -3730.97638411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099237
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300762 eV

  energy without entropy =      -94.63300762  energy(sigma->0) =      -94.63300762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time    8.3165: real time    8.3381
    SETDIJ:  cpu time    0.0979: real time    0.0982
    TRIAL :  cpu time   66.5371: real time   66.7173
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9588
    --------------------------------------------
      LOOP:  cpu time   75.9080: real time   76.1129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1897670E-06  (-0.1624114E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397814
  -exchange      EXHF   =        88.49900357
  -V(xc)+E(xc)   XCENC  =       114.20059517
  PAW double counting   =      3721.46488951    -3730.97651856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46094511
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300781 eV

  energy without entropy =      -94.63300781  energy(sigma->0) =      -94.63300781
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time    8.3115: real time    8.3332
    SETDIJ:  cpu time    0.1026: real time    0.1029
    TRIAL :  cpu time   66.5588: real time   66.8440
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.9325: real time   76.2423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4733893E-06  (-0.1683880E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391876
  -exchange      EXHF   =        88.49900142
  -V(xc)+E(xc)   XCENC  =       114.20058321
  PAW double counting   =      3721.46480347    -3730.97643248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098996
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300733 eV

  energy without entropy =      -94.63300733  energy(sigma->0) =      -94.63300733
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time    8.3153: real time    8.3375
    SETDIJ:  cpu time    0.1078: real time    0.1081
    TRIAL :  cpu time   66.5852: real time   66.7777
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.9687: real time   76.1863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2200513E-06  (-0.1432086E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389571
  -exchange      EXHF   =        88.49900114
  -V(xc)+E(xc)   XCENC  =       114.20056637
  PAW double counting   =      3721.46476853    -3730.97639735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099629
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300755 eV

  energy without entropy =      -94.63300755  energy(sigma->0) =      -94.63300755
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time    8.3125: real time    8.3340
    SETDIJ:  cpu time    0.1068: real time    0.1071
    TRIAL :  cpu time   66.5457: real time   66.7275
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.9240: real time   76.1301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8279039E-07  (-0.1411943E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33408966
  -exchange      EXHF   =        88.49900650
  -V(xc)+E(xc)   XCENC  =       114.20061377
  PAW double counting   =      3721.46504888    -3730.97667820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46085468
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time    8.3184: real time    8.3402
    SETDIJ:  cpu time    0.1019: real time    0.1021
    TRIAL :  cpu time   66.5068: real time   66.7380
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   75.8870: real time   76.1427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3162450E-07  (-0.1438320E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33384307
  -exchange      EXHF   =        88.49899979
  -V(xc)+E(xc)   XCENC  =       114.20055691
  PAW double counting   =      3721.46462487    -3730.97625381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103806
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300760 eV

  energy without entropy =      -94.63300760  energy(sigma->0) =      -94.63300760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time    8.3180: real time    8.3397
    SETDIJ:  cpu time    0.1018: real time    0.1021
    TRIAL :  cpu time   66.0749: real time   66.5912
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.4545: real time   75.9954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2281922E-08  (-0.1543423E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051218 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33406812
  -exchange      EXHF   =        88.49900602
  -V(xc)+E(xc)   XCENC  =       114.20061110
  PAW double counting   =      3721.46504270    -3730.97667197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46087309
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300761 eV

  energy without entropy =      -94.63300761  energy(sigma->0) =      -94.63300761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time    8.3140: real time    8.3357
    SETDIJ:  cpu time    0.1101: real time    0.1103
    TRIAL :  cpu time   66.4483: real time   66.6702
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.8315: real time   76.0780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1962885E-06  (-0.1469657E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33379937
  -exchange      EXHF   =        88.49899815
  -V(xc)+E(xc)   XCENC  =       114.20056634
  PAW double counting   =      3721.46465544    -3730.97628403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46109010
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300780 eV

  energy without entropy =      -94.63300780  energy(sigma->0) =      -94.63300780
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time    8.3173: real time    8.3392
    SETDIJ:  cpu time    0.1016: real time    0.1019
    TRIAL :  cpu time   66.3435: real time   66.5545
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.7219: real time   75.9575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2452066E-06  (-0.1351907E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33400820
  -exchange      EXHF   =        88.49900447
  -V(xc)+E(xc)   XCENC  =       114.20058691
  PAW double counting   =      3721.46488092    -3730.97651017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46090724
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300756 eV

  energy without entropy =      -94.63300756  energy(sigma->0) =      -94.63300756
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time    8.3010: real time    8.3327
    SETDIJ:  cpu time    0.1082: real time    0.1085
    TRIAL :  cpu time   66.3346: real time   66.7203
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.7029: real time   76.1232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2475285E-06  (-0.1211581E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33401632
  -exchange      EXHF   =        88.49900432
  -V(xc)+E(xc)   XCENC  =       114.20059111
  PAW double counting   =      3721.46496470    -3730.97659379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46090359
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300781 eV

  energy without entropy =      -94.63300781  energy(sigma->0) =      -94.63300781
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time    8.1865: real time    8.3518
    SETDIJ:  cpu time    0.0887: real time    0.0890
    TRIAL :  cpu time   66.6036: real time   66.7828
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.8380: real time   76.1851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3455889E-06  (-0.1082717E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394979
  -exchange      EXHF   =        88.49900249
  -V(xc)+E(xc)   XCENC  =       114.20057702
  PAW double counting   =      3721.46482871    -3730.97645771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095394
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300746 eV

  energy without entropy =      -94.63300746  energy(sigma->0) =      -94.63300746
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time    8.3187: real time    8.3412
    SETDIJ:  cpu time    0.0982: real time    0.0984
    TRIAL :  cpu time   66.5615: real time   66.7616
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.9384: real time   76.1637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1785020E-07  (-0.1166994E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33399083
  -exchange      EXHF   =        88.49900393
  -V(xc)+E(xc)   XCENC  =       114.20060217
  PAW double counting   =      3721.46489200    -3730.97652108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46093939
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300744 eV

  energy without entropy =      -94.63300744  energy(sigma->0) =      -94.63300744
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time    8.3097: real time    8.3392
    SETDIJ:  cpu time    0.1065: real time    0.1068
    TRIAL :  cpu time   66.4468: real time   66.8435
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9591: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   75.8242: real time   76.2535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3059995E-07  (-0.1284894E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386137
  -exchange      EXHF   =        88.49899999
  -V(xc)+E(xc)   XCENC  =       114.20057071
  PAW double counting   =      3721.46471341    -3730.97634228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103364
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300741 eV

  energy without entropy =      -94.63300741  energy(sigma->0) =      -94.63300741
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time    8.3090: real time    8.3388
    SETDIJ:  cpu time    0.1043: real time    0.1046
    TRIAL :  cpu time   66.3427: real time   66.6730
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.7143: real time   76.0768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3279956E-06  (-0.1252797E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397945
  -exchange      EXHF   =        88.49900342
  -V(xc)+E(xc)   XCENC  =       114.20057497
  PAW double counting   =      3721.46490777    -3730.97653679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46092343
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time    8.4297: real time    8.4523
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.3439: real time   66.6264
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9605
    --------------------------------------------
      LOOP:  cpu time   75.7357: real time   76.0432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2870274E-07  (-0.1341212E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33414390
  -exchange      EXHF   =        88.49900815
  -V(xc)+E(xc)   XCENC  =       114.20060770
  PAW double counting   =      3721.46511594    -3730.97674535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46079600
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time    8.3162: real time    8.3385
    SETDIJ:  cpu time    0.0999: real time    0.1001
    TRIAL :  cpu time   66.6460: real time   66.8252
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.0249: real time   76.2289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1130766E-06  (-0.1380414E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33384386
  -exchange      EXHF   =        88.49899960
  -V(xc)+E(xc)   XCENC  =       114.20057145
  PAW double counting   =      3721.46471545    -3730.97634415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46105185
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300760 eV

  energy without entropy =      -94.63300760  energy(sigma->0) =      -94.63300760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time    8.3140: real time    8.3365
    SETDIJ:  cpu time    0.1051: real time    0.1053
    TRIAL :  cpu time   66.6342: real time   66.8555
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   76.0121: real time   76.2593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2179008E-06  (-0.1352335E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33398658
  -exchange      EXHF   =        88.49900356
  -V(xc)+E(xc)   XCENC  =       114.20059687
  PAW double counting   =      3721.46488793    -3730.97651709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46093827
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300782 eV

  energy without entropy =      -94.63300782  energy(sigma->0) =      -94.63300782
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time    8.3037: real time    8.3327
    SETDIJ:  cpu time    0.1143: real time    0.1145
    TRIAL :  cpu time   66.2068: real time   66.7323
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   75.5834: real time   76.1409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2742431E-06  (-0.1360699E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391055
  -exchange      EXHF   =        88.49900138
  -V(xc)+E(xc)   XCENC  =       114.20058060
  PAW double counting   =      3721.46479634    -3730.97642524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099584
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300754 eV

  energy without entropy =      -94.63300754  energy(sigma->0) =      -94.63300754
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time    8.3179: real time    8.3396
    SETDIJ:  cpu time    0.1036: real time    0.1039
    TRIAL :  cpu time   66.3783: real time   66.5574
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   75.7591: real time   75.9626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4405501E-07  (-0.1226029E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391553
  -exchange      EXHF   =        88.49900164
  -V(xc)+E(xc)   XCENC  =       114.20058710
  PAW double counting   =      3721.46482397    -3730.97645282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099762
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300750 eV

  energy without entropy =      -94.63300750  energy(sigma->0) =      -94.63300750
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time    8.3122: real time    8.3342
    SETDIJ:  cpu time    0.1058: real time    0.1061
    TRIAL :  cpu time   66.5022: real time   66.7124
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.8809: real time   76.1157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5493848E-07  (-0.1222537E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394739
  -exchange      EXHF   =        88.49900276
  -V(xc)+E(xc)   XCENC  =       114.20057784
  PAW double counting   =      3721.46478616    -3730.97641531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095727
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300744 eV

  energy without entropy =      -94.63300744  energy(sigma->0) =      -94.63300744
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time    8.3048: real time    8.3348
    SETDIJ:  cpu time    0.1025: real time    0.1027
    TRIAL :  cpu time   66.3110: real time   66.6882
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.6791: real time   76.0890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2644597E-06  (-0.1145659E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33404767
  -exchange      EXHF   =        88.49900525
  -V(xc)+E(xc)   XCENC  =       114.20059119
  PAW double counting   =      3721.46498021    -3730.97660942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46087302
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time    8.3167: real time    8.4860
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.5248: real time   66.7014
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.8026: real time   76.1510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3927744E-07  (-0.1143965E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390881
  -exchange      EXHF   =        88.49900168
  -V(xc)+E(xc)   XCENC  =       114.20058582
  PAW double counting   =      3721.46478642    -3730.97641533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100321
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300767 eV

  energy without entropy =      -94.63300767  energy(sigma->0) =      -94.63300767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time    8.3171: real time    8.3376
    SETDIJ:  cpu time    0.1080: real time    0.1083
    TRIAL :  cpu time   66.4825: real time   66.6761
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   75.8656: real time   76.0825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1176709E-06  (-0.1069762E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396559
  -exchange      EXHF   =        88.49900293
  -V(xc)+E(xc)   XCENC  =       114.20058274
  PAW double counting   =      3721.46487063    -3730.97649968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46094433
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300755 eV

  energy without entropy =      -94.63300755  energy(sigma->0) =      -94.63300755
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time    8.3112: real time    8.3390
    SETDIJ:  cpu time    0.1040: real time    0.1043
    TRIAL :  cpu time   66.4549: real time   66.7250
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.8304: real time   76.1309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6521987E-08  (-0.1250028E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396992
  -exchange      EXHF   =        88.49900302
  -V(xc)+E(xc)   XCENC  =       114.20058712
  PAW double counting   =      3721.46488140    -3730.97651036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46094456
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300754 eV

  energy without entropy =      -94.63300754  energy(sigma->0) =      -94.63300754
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time    8.3177: real time    8.3387
    SETDIJ:  cpu time    0.1013: real time    0.1015
    TRIAL :  cpu time   66.3230: real time   66.5564
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9574: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   75.7013: real time   75.9583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1767908E-06  (-0.1303839E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394472
  -exchange      EXHF   =        88.49900244
  -V(xc)+E(xc)   XCENC  =       114.20058593
  PAW double counting   =      3721.46483613    -3730.97646511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096814
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time    8.1767: real time    8.3404
    SETDIJ:  cpu time    0.1042: real time    0.1044
    TRIAL :  cpu time   66.3359: real time   66.7081
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9589: real time    0.9614
    --------------------------------------------
      LOOP:  cpu time   75.5780: real time   76.1167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3222076E-06  (-0.1060153E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33399755
  -exchange      EXHF   =        88.49900388
  -V(xc)+E(xc)   XCENC  =       114.20058510
  PAW double counting   =      3721.46489395    -3730.97652310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46091543
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300740 eV

  energy without entropy =      -94.63300740  energy(sigma->0) =      -94.63300740
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time    8.3214: real time    8.3431
    SETDIJ:  cpu time    0.1092: real time    0.1095
    TRIAL :  cpu time   66.5622: real time   66.7468
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.9507: real time   76.1598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2102611E-06  (-0.9739758E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391345
  -exchange      EXHF   =        88.49900164
  -V(xc)+E(xc)   XCENC  =       114.20058206
  PAW double counting   =      3721.46479279    -3730.97642172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099469
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300761 eV

  energy without entropy =      -94.63300761  energy(sigma->0) =      -94.63300761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time    8.3170: real time    8.3387
    SETDIJ:  cpu time    0.1091: real time    0.1093
    TRIAL :  cpu time   66.4902: real time   66.7109
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9574: real time    0.9598
    --------------------------------------------
      LOOP:  cpu time   75.8761: real time   76.1212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9515861E-07  (-0.1055121E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33399566
  -exchange      EXHF   =        88.49900386
  -V(xc)+E(xc)   XCENC  =       114.20059251
  PAW double counting   =      3721.46491556    -3730.97654462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46092491
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300751 eV

  energy without entropy =      -94.63300751  energy(sigma->0) =      -94.63300751
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time    8.3145: real time    8.3434
    SETDIJ:  cpu time    0.1076: real time    0.1079
    TRIAL :  cpu time   66.3671: real time   66.8856
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.7498: real time   76.2999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4761432E-07  (-0.1244657E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392510
  -exchange      EXHF   =        88.49900185
  -V(xc)+E(xc)   XCENC  =       114.20057038
  PAW double counting   =      3721.46479999    -3730.97642895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097148
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300756 eV

  energy without entropy =      -94.63300756  energy(sigma->0) =      -94.63300756
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time    8.3259: real time    8.3476
    SETDIJ:  cpu time    0.1286: real time    0.1289
    TRIAL :  cpu time   66.6148: real time   66.7946
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9595
    --------------------------------------------
      LOOP:  cpu time   76.0288: real time   76.2329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2336992E-07  (-0.1169248E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33401164
  -exchange      EXHF   =        88.49900444
  -V(xc)+E(xc)   XCENC  =       114.20059857
  PAW double counting   =      3721.46492813    -3730.97655725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46091554
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300754 eV

  energy without entropy =      -94.63300754  energy(sigma->0) =      -94.63300754
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time    8.3129: real time    8.3346
    SETDIJ:  cpu time    0.1125: real time    0.1130
    TRIAL :  cpu time   66.5862: real time   66.7986
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9574: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.9722: real time   76.2093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8232610E-07  (-0.1041998E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396421
  -exchange      EXHF   =        88.49900304
  -V(xc)+E(xc)   XCENC  =       114.20058912
  PAW double counting   =      3721.46486481    -3730.97649389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095208
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300745 eV

  energy without entropy =      -94.63300745  energy(sigma->0) =      -94.63300745
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time    8.3034: real time    8.3331
    SETDIJ:  cpu time    0.1048: real time    0.1053
    TRIAL :  cpu time   66.5452: real time   66.9280
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9506: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.9059: real time   76.3294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2642537E-08  (-0.1174098E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385254
  -exchange      EXHF   =        88.49899979
  -V(xc)+E(xc)   XCENC  =       114.20054839
  PAW double counting   =      3721.46469639    -3730.97632522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102003
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300745 eV

  energy without entropy =      -94.63300745  energy(sigma->0) =      -94.63300745
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time    8.3143: real time    8.3364
    SETDIJ:  cpu time    0.0969: real time    0.0972
    TRIAL :  cpu time   66.2824: real time   66.6165
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9574: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.6538: real time   76.0128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3055043E-06  (-0.1045705E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33415611
  -exchange      EXHF   =        88.49900881
  -V(xc)+E(xc)   XCENC  =       114.20062879
  PAW double counting   =      3721.46516928    -3730.97679860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46080569
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300776 eV

  energy without entropy =      -94.63300776  energy(sigma->0) =      -94.63300776
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time    8.3120: real time    8.3338
    SETDIJ:  cpu time    0.0990: real time    0.0994
    TRIAL :  cpu time   66.5479: real time   66.7509
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   75.9185: real time   76.1461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2319575E-06  (-0.1010617E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386032
  -exchange      EXHF   =        88.49899982
  -V(xc)+E(xc)   XCENC  =       114.20055511
  PAW double counting   =      3721.46473342    -3730.97636223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101908
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300753 eV

  energy without entropy =      -94.63300753  energy(sigma->0) =      -94.63300753
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time    8.3202: real time    8.3504
    SETDIJ:  cpu time    0.0927: real time    0.0929
    TRIAL :  cpu time   66.2359: real time   66.6165
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   75.6089: real time   76.0224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1371932E-06  (-0.8974207E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33404598
  -exchange      EXHF   =        88.49900504
  -V(xc)+E(xc)   XCENC  =       114.20060401
  PAW double counting   =      3721.46500518    -3730.97663436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46088731
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300766 eV

  energy without entropy =      -94.63300766  energy(sigma->0) =      -94.63300766
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time    8.3057: real time    8.3357
    SETDIJ:  cpu time    0.1068: real time    0.1071
    TRIAL :  cpu time   66.4350: real time   66.6980
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.8071: real time   76.1027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2961315E-07  (-0.8032122E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394129
  -exchange      EXHF   =        88.49900257
  -V(xc)+E(xc)   XCENC  =       114.20058090
  PAW double counting   =      3721.46478846    -3730.97641753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096657
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time    8.1773: real time    8.3416
    SETDIJ:  cpu time    0.1057: real time    0.1059
    TRIAL :  cpu time   66.3643: real time   66.7418
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   75.6064: real time   76.1508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1120957E-06  (-0.7587844E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389230
  -exchange      EXHF   =        88.49900083
  -V(xc)+E(xc)   XCENC  =       114.20058049
  PAW double counting   =      3721.46479420    -3730.97642302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101353
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300758 eV

  energy without entropy =      -94.63300758  energy(sigma->0) =      -94.63300758
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time    8.3129: real time    8.3347
    SETDIJ:  cpu time    0.1013: real time    0.1016
    TRIAL :  cpu time   66.5097: real time   66.6980
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   75.8825: real time   76.0953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1921881E-06  (-0.8407879E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33400897
  -exchange      EXHF   =        88.49900427
  -V(xc)+E(xc)   XCENC  =       114.20060050
  PAW double counting   =      3721.46493001    -3730.97655913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46092021
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300777 eV

  energy without entropy =      -94.63300777  energy(sigma->0) =      -94.63300777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time    8.3128: real time    8.3345
    SETDIJ:  cpu time    0.1025: real time    0.1028
    TRIAL :  cpu time   66.6692: real time   66.8895
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   76.0438: real time   76.2886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1565049E-06  (-0.1012625E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33384543
  -exchange      EXHF   =        88.49899962
  -V(xc)+E(xc)   XCENC  =       114.20055786
  PAW double counting   =      3721.46468878    -3730.97631757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103664
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300762 eV

  energy without entropy =      -94.63300762  energy(sigma->0) =      -94.63300762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time    8.3065: real time    8.3369
    SETDIJ:  cpu time    0.1062: real time    0.1067
    TRIAL :  cpu time   66.3046: real time   66.6735
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9635: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   75.6832: real time   76.0863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5949914E-08  (-0.8665630E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33409038
  -exchange      EXHF   =        88.49900673
  -V(xc)+E(xc)   XCENC  =       114.20061955
  PAW double counting   =      3721.46502794    -3730.97665726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46085995
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300762 eV

  energy without entropy =      -94.63300762  energy(sigma->0) =      -94.63300762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time    8.2620: real time    8.4360
    SETDIJ:  cpu time    0.0055: real time    0.0055
    TRIAL :  cpu time   66.7627: real time   66.9500
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   75.9909: real time   76.3549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7827612E-07  (-0.7216400E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33384753
  -exchange      EXHF   =        88.49899945
  -V(xc)+E(xc)   XCENC  =       114.20055018
  PAW double counting   =      3721.46469109    -3730.97631989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102661
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300754 eV

  energy without entropy =      -94.63300754  energy(sigma->0) =      -94.63300754
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time    8.3160: real time    8.3381
    SETDIJ:  cpu time    0.1038: real time    0.1040
    TRIAL :  cpu time   66.5279: real time   66.7402
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9593: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   75.9092: real time   76.1463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1671965E-06  (-0.7117491E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33405173
  -exchange      EXHF   =        88.49900545
  -V(xc)+E(xc)   XCENC  =       114.20062717
  PAW double counting   =      3721.46498457    -3730.97661380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46090513
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time    8.3036: real time    8.3366
    SETDIJ:  cpu time    0.1065: real time    0.1068
    TRIAL :  cpu time   66.4304: real time   66.8011
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   75.7994: real time   76.2060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2060328E-06  (-0.6622235E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33379584
  -exchange      EXHF   =        88.49899826
  -V(xc)+E(xc)   XCENC  =       114.20054227
  PAW double counting   =      3721.46457647    -3730.97620519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46106923
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300750 eV

  energy without entropy =      -94.63300750  energy(sigma->0) =      -94.63300750
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time    8.3100: real time    8.3391
    SETDIJ:  cpu time    0.1038: real time    0.1041
    TRIAL :  cpu time   66.5897: real time   66.9169
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9574: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   75.9625: real time   76.3215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3833911E-06  (-0.7445447E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33404887
  -exchange      EXHF   =        88.49900541
  -V(xc)+E(xc)   XCENC  =       114.20060940
  PAW double counting   =      3721.46499135    -3730.97662054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46089041
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300789 eV

  energy without entropy =      -94.63300789  energy(sigma->0) =      -94.63300789
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time    8.3205: real time    8.3425
    SETDIJ:  cpu time    0.0983: real time    0.0985
    TRIAL :  cpu time   66.6291: real time   66.8225
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9483: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   76.0000: real time   76.2280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3187092E-06  (-0.8346257E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393590
  -exchange      EXHF   =        88.49900219
  -V(xc)+E(xc)   XCENC  =       114.20058978
  PAW double counting   =      3721.46480657    -3730.97643557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098040
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300757 eV

  energy without entropy =      -94.63300757  energy(sigma->0) =      -94.63300757
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time    8.3092: real time    8.3308
    SETDIJ:  cpu time    0.1070: real time    0.1072
    TRIAL :  cpu time   66.3529: real time   66.7378
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9581: real time    0.9609
    --------------------------------------------
      LOOP:  cpu time   75.7297: real time   76.1393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1566436E-06  (-0.7448401E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388246
  -exchange      EXHF   =        88.49900078
  -V(xc)+E(xc)   XCENC  =       114.20056354
  PAW double counting   =      3721.46471439    -3730.97634330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100613
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300741 eV

  energy without entropy =      -94.63300741  energy(sigma->0) =      -94.63300741
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time    8.3010: real time    8.3307
    SETDIJ:  cpu time    0.1023: real time    0.1025
    TRIAL :  cpu time   66.4137: real time   66.7542
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.7764: real time   76.1496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4019939E-06  (-0.6910850E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33403601
  -exchange      EXHF   =        88.49900483
  -V(xc)+E(xc)   XCENC  =       114.20062155
  PAW double counting   =      3721.46499998    -3730.97662907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46091485
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300782 eV

  energy without entropy =      -94.63300782  energy(sigma->0) =      -94.63300782
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time    8.4186: real time    8.4406
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.5653: real time   66.7529
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   75.9435: real time   76.1559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3388964E-06  (-0.7585601E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33380796
  -exchange      EXHF   =        88.49899866
  -V(xc)+E(xc)   XCENC  =       114.20055140
  PAW double counting   =      3721.46456225    -3730.97619107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46106653
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300748 eV

  energy without entropy =      -94.63300748  energy(sigma->0) =      -94.63300748
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time    8.3002: real time    8.3309
    SETDIJ:  cpu time    0.1275: real time    0.1278
    TRIAL :  cpu time   66.2581: real time   66.6447
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9588
    --------------------------------------------
      LOOP:  cpu time   75.6444: real time   76.0646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1426274E-06  (-0.7872915E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33398803
  -exchange      EXHF   =        88.49900375
  -V(xc)+E(xc)   XCENC  =       114.20058651
  PAW double counting   =      3721.46489162    -3730.97652068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46092655
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300762 eV

  energy without entropy =      -94.63300762  energy(sigma->0) =      -94.63300762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time    8.3060: real time    8.3351
    SETDIJ:  cpu time    0.1080: real time    0.1082
    TRIAL :  cpu time   66.4520: real time   66.8030
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   75.8246: real time   76.2074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8146344E-08  (-0.8274511E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33405780
  -exchange      EXHF   =        88.49900563
  -V(xc)+E(xc)   XCENC  =       114.20061573
  PAW double counting   =      3721.46499344    -3730.97662268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46088771
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300763 eV

  energy without entropy =      -94.63300763  energy(sigma->0) =      -94.63300763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time    8.3162: real time    8.3381
    SETDIJ:  cpu time    0.1002: real time    0.1005
    TRIAL :  cpu time   66.6003: real time   66.7798
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.9770: real time   76.1811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1393323E-06  (-0.7630203E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33382392
  -exchange      EXHF   =        88.49899916
  -V(xc)+E(xc)   XCENC  =       114.20055768
  PAW double counting   =      3721.46459709    -3730.97622588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46105738
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300749 eV

  energy without entropy =      -94.63300749  energy(sigma->0) =      -94.63300749
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time    8.3125: real time    8.3374
    SETDIJ:  cpu time    0.0950: real time    0.0952
    TRIAL :  cpu time   66.6167: real time   66.9974
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.9839: real time   76.3927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2466136E-06  (-0.8503503E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33399662
  -exchange      EXHF   =        88.49900392
  -V(xc)+E(xc)   XCENC  =       114.20060385
  PAW double counting   =      3721.46489928    -3730.97652837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46093555
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time    8.3094: real time    8.3409
    SETDIJ:  cpu time    0.0938: real time    0.0940
    TRIAL :  cpu time   66.4234: real time   66.7798
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.7856: real time   76.1763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1426256E-06  (-0.9010827E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33384895
  -exchange      EXHF   =        88.49899952
  -V(xc)+E(xc)   XCENC  =       114.20055947
  PAW double counting   =      3721.46469656    -3730.97632531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103464
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300759 eV

  energy without entropy =      -94.63300759  energy(sigma->0) =      -94.63300759
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time    8.3105: real time    8.3321
    SETDIJ:  cpu time    0.0983: real time    0.0986
    TRIAL :  cpu time   66.4723: real time   66.6513
    CORREC:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   75.8397: real time   76.0433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1525523E-06  (-0.7587216E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33411394
  -exchange      EXHF   =        88.49900720
  -V(xc)+E(xc)   XCENC  =       114.20062261
  PAW double counting   =      3721.46505115    -3730.97668053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46083999
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time    8.3099: real time    8.3314
    SETDIJ:  cpu time    0.1089: real time    0.1092
    TRIAL :  cpu time   66.3880: real time   66.7625
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.7665: real time   76.1654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2665729E-08  (-0.7615310E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33378403
  -exchange      EXHF   =        88.49899788
  -V(xc)+E(xc)   XCENC  =       114.20054672
  PAW double counting   =      3721.46458500    -3730.97621366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46108542
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time    8.2649: real time    8.3329
    SETDIJ:  cpu time    0.1323: real time    0.1326
    TRIAL :  cpu time   66.2347: real time   66.6028
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   75.5905: real time   76.0296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6112532E-07  (-0.7973290E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33407054
  -exchange      EXHF   =        88.49900596
  -V(xc)+E(xc)   XCENC  =       114.20060639
  PAW double counting   =      3721.46500440    -3730.97663365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46086601
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time    8.3181: real time    8.3398
    SETDIJ:  cpu time    0.1009: real time    0.1011
    TRIAL :  cpu time   66.4260: real time   66.6053
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9588: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   75.8069: real time   76.0106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7507151E-07  (-0.9042723E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392036
  -exchange      EXHF   =        88.49900198
  -V(xc)+E(xc)   XCENC  =       114.20058407
  PAW double counting   =      3721.46475965    -3730.97638867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099004
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300761 eV

  energy without entropy =      -94.63300761  energy(sigma->0) =      -94.63300761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time    8.3118: real time    8.3338
    SETDIJ:  cpu time    0.0999: real time    0.1001
    TRIAL :  cpu time   66.4264: real time   66.6475
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9491: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   75.7892: real time   76.0450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4125468E-08  (-0.8330957E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391009
  -exchange      EXHF   =        88.49900142
  -V(xc)+E(xc)   XCENC  =       114.20059092
  PAW double counting   =      3721.46477383    -3730.97640277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100669
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300761 eV

  energy without entropy =      -94.63300761  energy(sigma->0) =      -94.63300761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time    8.3042: real time    8.3262
    SETDIJ:  cpu time    0.1040: real time    0.1042
    TRIAL :  cpu time   66.3454: real time   66.8659
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9585: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.7144: real time   76.2596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7534209E-07  (-0.7492625E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393456
  -exchange      EXHF   =        88.49900204
  -V(xc)+E(xc)   XCENC  =       114.20056734
  PAW double counting   =      3721.46478569    -3730.97641474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095922
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time    8.3098: real time    8.3323
    SETDIJ:  cpu time    0.1029: real time    0.1032
    TRIAL :  cpu time   66.4309: real time   66.6283
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9612
    --------------------------------------------
      LOOP:  cpu time   75.8046: real time   76.0272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2500792E-07  (-0.7992435E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33402070
  -exchange      EXHF   =        88.49900450
  -V(xc)+E(xc)   XCENC  =       114.20061051
  PAW double counting   =      3721.46492021    -3730.97654938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46091861
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time    8.3205: real time    8.3428
    SETDIJ:  cpu time    0.0910: real time    0.0913
    TRIAL :  cpu time   66.4358: real time   66.6546
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9599: real time    0.9624
    --------------------------------------------
      LOOP:  cpu time   75.8098: real time   76.0537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1574017E-06  (-0.8369662E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33380110
  -exchange      EXHF   =        88.49899842
  -V(xc)+E(xc)   XCENC  =       114.20055247
  PAW double counting   =      3721.46461876    -3730.97624740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46107446
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300755 eV

  energy without entropy =      -94.63300755  energy(sigma->0) =      -94.63300755
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time    8.2968: real time    8.3280
    SETDIJ:  cpu time    0.1101: real time    0.1106
    TRIAL :  cpu time   66.3795: real time   66.7608
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9605
    --------------------------------------------
      LOOP:  cpu time   75.7467: real time   76.1624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4140393E-06  (-0.7629909E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33412348
  -exchange      EXHF   =        88.49900747
  -V(xc)+E(xc)   XCENC  =       114.20061853
  PAW double counting   =      3721.46505099    -3730.97668049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46082673
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300796 eV

  energy without entropy =      -94.63300796  energy(sigma->0) =      -94.63300796
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time    8.1728: real time    8.3367
    SETDIJ:  cpu time    0.1001: real time    0.1003
    TRIAL :  cpu time   66.4678: real time   66.6483
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.7030: real time   76.0500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2565316E-06  (-0.7144914E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385455
  -exchange      EXHF   =        88.49899982
  -V(xc)+E(xc)   XCENC  =       114.20055778
  PAW double counting   =      3721.46469205    -3730.97632085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102772
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time    8.3103: real time    8.3322
    SETDIJ:  cpu time    0.1012: real time    0.1014
    TRIAL :  cpu time   66.6172: real time   66.8215
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   75.9880: real time   76.2167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7703875E-08  (-0.8199965E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33399980
  -exchange      EXHF   =        88.49900395
  -V(xc)+E(xc)   XCENC  =       114.20061418
  PAW double counting   =      3721.46490700    -3730.97653610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46094271
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time    8.3011: real time    8.3310
    SETDIJ:  cpu time    0.1065: real time    0.1070
    TRIAL :  cpu time   66.3236: real time   66.7072
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   75.6911: real time   76.1076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1794338E-06  (-0.9010412E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388376
  -exchange      EXHF   =        88.49900053
  -V(xc)+E(xc)   XCENC  =       114.20054765
  PAW double counting   =      3721.46471652    -3730.97634545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098879
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300754 eV

  energy without entropy =      -94.63300754  energy(sigma->0) =      -94.63300754
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time    8.3020: real time    8.3324
    SETDIJ:  cpu time    0.1013: real time    0.1016
    TRIAL :  cpu time   66.2291: real time   66.5648
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.5927: real time   75.9615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1472954E-06  (-0.6980621E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33405363
  -exchange      EXHF   =        88.49900568
  -V(xc)+E(xc)   XCENC  =       114.20062446
  PAW double counting   =      3721.46497530    -3730.97660455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46090070
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time    8.3891: real time    8.4110
    SETDIJ:  cpu time    0.0234: real time    0.0235
    TRIAL :  cpu time   66.4652: real time   66.6634
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   75.8358: real time   76.0585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5139918E-07  (-0.7364447E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33383251
  -exchange      EXHF   =        88.49899927
  -V(xc)+E(xc)   XCENC  =       114.20054853
  PAW double counting   =      3721.46466993    -3730.97629866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46104006
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time    8.2963: real time    8.3331
    SETDIJ:  cpu time    0.1013: real time    0.1015
    TRIAL :  cpu time   66.1380: real time   66.5314
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.4954: real time   75.9284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2054639E-07  (-0.6984382E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33408946
  -exchange      EXHF   =        88.49900662
  -V(xc)+E(xc)   XCENC  =       114.20062734
  PAW double counting   =      3721.46501649    -3730.97664589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46086862
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time    8.3127: real time    8.3332
    SETDIJ:  cpu time    0.1074: real time    0.1077
    TRIAL :  cpu time   66.2322: real time   66.5861
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.6124: real time   75.9894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2268307E-06  (-0.6436624E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33380240
  -exchange      EXHF   =        88.49899816
  -V(xc)+E(xc)   XCENC  =       114.20055588
  PAW double counting   =      3721.46462177    -3730.97625043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46107627
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300753 eV

  energy without entropy =      -94.63300753  energy(sigma->0) =      -94.63300753
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time    8.3085: real time    8.3304
    SETDIJ:  cpu time    0.1109: real time    0.1111
    TRIAL :  cpu time   66.6357: real time   66.8133
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   76.0135: real time   76.2156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2474444E-06  (-0.6798742E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397825
  -exchange      EXHF   =        88.49900339
  -V(xc)+E(xc)   XCENC  =       114.20059434
  PAW double counting   =      3721.46482813    -3730.97645725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46094390
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time    8.3031: real time    8.3325
    SETDIJ:  cpu time    0.0970: real time    0.0973
    TRIAL :  cpu time   66.2093: real time   66.5712
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.5695: real time   75.9634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5239099E-07  (-0.5843716E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390449
  -exchange      EXHF   =        88.49900121
  -V(xc)+E(xc)   XCENC  =       114.20058611
  PAW double counting   =      3721.46477503    -3730.97640388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100746
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time    8.3007: real time    8.3302
    SETDIJ:  cpu time    0.1064: real time    0.1066
    TRIAL :  cpu time   66.2427: real time   66.5841
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.6101: real time   75.9837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1058220E-06  (-0.5778267E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393630
  -exchange      EXHF   =        88.49900229
  -V(xc)+E(xc)   XCENC  =       114.20059060
  PAW double counting   =      3721.46478309    -3730.97641207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098119
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300783 eV

  energy without entropy =      -94.63300783  energy(sigma->0) =      -94.63300783
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time    8.3133: real time    8.3339
    SETDIJ:  cpu time    0.1055: real time    0.1057
    TRIAL :  cpu time   66.4908: real time   66.6619
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   75.8692: real time   76.0635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2052584E-06  (-0.5316247E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391445
  -exchange      EXHF   =        88.49900157
  -V(xc)+E(xc)   XCENC  =       114.20057232
  PAW double counting   =      3721.46474345    -3730.97637247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098379
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300762 eV

  energy without entropy =      -94.63300762  energy(sigma->0) =      -94.63300762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time    8.3095: real time    8.3322
    SETDIJ:  cpu time    0.1040: real time    0.1043
    TRIAL :  cpu time   66.3825: real time   66.7510
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   75.7557: real time   76.1498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2150018E-06  (-0.5429882E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33400932
  -exchange      EXHF   =        88.49900423
  -V(xc)+E(xc)   XCENC  =       114.20060959
  PAW double counting   =      3721.46490164    -3730.97653078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46092897
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300784 eV

  energy without entropy =      -94.63300784  energy(sigma->0) =      -94.63300784
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time    8.3039: real time    8.3351
    SETDIJ:  cpu time    0.1003: real time    0.1005
    TRIAL :  cpu time   66.1243: real time   66.4947
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.4892: real time   75.8933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1044991E-06  (-0.6694997E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33381702
  -exchange      EXHF   =        88.49899886
  -V(xc)+E(xc)   XCENC  =       114.20056450
  PAW double counting   =      3721.46460431    -3730.97623307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46107108
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time    8.3148: real time    8.3356
    SETDIJ:  cpu time    0.1009: real time    0.1011
    TRIAL :  cpu time   66.4975: real time   66.6829
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9612
    --------------------------------------------
      LOOP:  cpu time   75.8723: real time   76.0838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2879369E-07  (-0.6381663E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33400052
  -exchange      EXHF   =        88.49900391
  -V(xc)+E(xc)   XCENC  =       114.20059383
  PAW double counting   =      3721.46487402    -3730.97650318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46092152
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time    8.3129: real time    8.3341
    SETDIJ:  cpu time    0.1049: real time    0.1052
    TRIAL :  cpu time   66.4111: real time   66.6475
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   75.7868: real time   76.0472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4429830E-07  (-0.5495046E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392767
  -exchange      EXHF   =        88.49900187
  -V(xc)+E(xc)   XCENC  =       114.20059173
  PAW double counting   =      3721.46478803    -3730.97641700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099037
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300766 eV

  energy without entropy =      -94.63300766  energy(sigma->0) =      -94.63300766
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time    8.1820: real time    8.3449
    SETDIJ:  cpu time    0.0960: real time    0.0962
    TRIAL :  cpu time   66.4147: real time   66.7890
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9597: real time    0.9622
    --------------------------------------------
      LOOP:  cpu time   75.6570: real time   76.1969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6697474E-07  (-0.5597477E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390404
  -exchange      EXHF   =        88.49900138
  -V(xc)+E(xc)   XCENC  =       114.20057828
  PAW double counting   =      3721.46472852    -3730.97635746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100004
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300759 eV

  energy without entropy =      -94.63300759  energy(sigma->0) =      -94.63300759
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time    8.3203: real time    8.3416
    SETDIJ:  cpu time    0.0994: real time    0.0996
    TRIAL :  cpu time   66.4188: real time   66.5879
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   75.7994: real time   75.9925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8606548E-07  (-0.5852157E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392908
  -exchange      EXHF   =        88.49900185
  -V(xc)+E(xc)   XCENC  =       114.20059046
  PAW double counting   =      3721.46479447    -3730.97642346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098768
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time    8.3164: real time    8.3375
    SETDIJ:  cpu time    0.0992: real time    0.0994
    TRIAL :  cpu time   66.4544: real time   66.6653
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9585: real time    0.9609
    --------------------------------------------
      LOOP:  cpu time   75.8309: real time   76.0656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6437904E-07  (-0.6427042E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394764
  -exchange      EXHF   =        88.49900252
  -V(xc)+E(xc)   XCENC  =       114.20058742
  PAW double counting   =      3721.46477901    -3730.97640812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096658
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300762 eV

  energy without entropy =      -94.63300762  energy(sigma->0) =      -94.63300762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time    8.3102: real time    8.3401
    SETDIJ:  cpu time    0.0986: real time    0.0988
    TRIAL :  cpu time   66.2112: real time   66.5753
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   75.5881: real time   75.9847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4650428E-07  (-0.6827364E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390270
  -exchange      EXHF   =        88.49900116
  -V(xc)+E(xc)   XCENC  =       114.20057682
  PAW double counting   =      3721.46473905    -3730.97636798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099978
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300766 eV

  energy without entropy =      -94.63300766  energy(sigma->0) =      -94.63300766
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time    8.2837: real time    8.4540
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.9079: real time   67.0771
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9595
    --------------------------------------------
      LOOP:  cpu time   76.1537: real time   76.4956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4503090E-07  (-0.7045858E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33400600
  -exchange      EXHF   =        88.49900401
  -V(xc)+E(xc)   XCENC  =       114.20058658
  PAW double counting   =      3721.46488974    -3730.97651888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46090891
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time    8.3177: real time    8.3386
    SETDIJ:  cpu time    0.0955: real time    0.0958
    TRIAL :  cpu time   66.6298: real time   66.8298
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9598
    --------------------------------------------
      LOOP:  cpu time   76.0033: real time   76.2269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1197905E-06  (-0.7341413E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393484
  -exchange      EXHF   =        88.49900214
  -V(xc)+E(xc)   XCENC  =       114.20060836
  PAW double counting   =      3721.46480906    -3730.97643803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100028
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300783 eV

  energy without entropy =      -94.63300783  energy(sigma->0) =      -94.63300783
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time    8.2866: real time    8.3366
    SETDIJ:  cpu time    0.1048: real time    0.1050
    TRIAL :  cpu time   66.4204: real time   66.8136
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   75.7723: real time   76.2189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3458167E-06  (-0.6628201E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385678
  -exchange      EXHF   =        88.49900000
  -V(xc)+E(xc)   XCENC  =       114.20055639
  PAW double counting   =      3721.46463264    -3730.97626159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102391
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300748 eV

  energy without entropy =      -94.63300748  energy(sigma->0) =      -94.63300748
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time    8.3075: real time    8.3372
    SETDIJ:  cpu time    0.0980: real time    0.0982
    TRIAL :  cpu time   66.3855: real time   66.7019
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   75.7502: real time   76.0990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2437159E-06  (-0.5433569E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397610
  -exchange      EXHF   =        88.49900334
  -V(xc)+E(xc)   XCENC  =       114.20059717
  PAW double counting   =      3721.46484708    -3730.97647618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46094880
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time    8.3173: real time    8.3379
    SETDIJ:  cpu time    0.0988: real time    0.0990
    TRIAL :  cpu time   66.5584: real time   66.7749
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9590: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   75.9360: real time   76.1755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1286148E-06  (-0.5188211E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396257
  -exchange      EXHF   =        88.49900293
  -V(xc)+E(xc)   XCENC  =       114.20059871
  PAW double counting   =      3721.46482186    -3730.97645092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096337
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300760 eV

  energy without entropy =      -94.63300760  energy(sigma->0) =      -94.63300760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time    8.3142: real time    8.3349
    SETDIJ:  cpu time    0.1028: real time    0.1030
    TRIAL :  cpu time   66.5102: real time   66.8908
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.8886: real time   76.2925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4299454E-07  (-0.5022140E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386476
  -exchange      EXHF   =        88.49900004
  -V(xc)+E(xc)   XCENC  =       114.20056773
  PAW double counting   =      3721.46468560    -3730.97631440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102761
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time    8.3081: real time    8.3368
    SETDIJ:  cpu time    0.1018: real time    0.1021
    TRIAL :  cpu time   66.3694: real time   66.7083
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.7400: real time   76.1101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081348E-06  (-0.5116921E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396897
  -exchange      EXHF   =        88.49900306
  -V(xc)+E(xc)   XCENC  =       114.20060160
  PAW double counting   =      3721.46482827    -3730.97645735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096011
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time    8.4421: real time    8.4631
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3838: real time   66.5571
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9597: real time    0.9623
    --------------------------------------------
      LOOP:  cpu time   75.7881: real time   75.9850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7405106E-08  (-0.4983676E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388512
  -exchange      EXHF   =        88.49900062
  -V(xc)+E(xc)   XCENC  =       114.20057398
  PAW double counting   =      3721.46472226    -3730.97635111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101413
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time    8.3006: real time    8.3311
    SETDIJ:  cpu time    0.1496: real time    0.1500
    TRIAL :  cpu time   66.4141: real time   66.6655
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9608
    --------------------------------------------
      LOOP:  cpu time   75.8260: real time   76.1108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1532339E-06  (-0.5410322E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33395189
  -exchange      EXHF   =        88.49900279
  -V(xc)+E(xc)   XCENC  =       114.20058074
  PAW double counting   =      3721.46478961    -3730.97641864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095595
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300759 eV

  energy without entropy =      -94.63300759  energy(sigma->0) =      -94.63300759
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time    8.3262: real time    8.3468
    SETDIJ:  cpu time    0.0930: real time    0.0933
    TRIAL :  cpu time   66.7480: real time   66.9565
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9594: real time    0.9619
    --------------------------------------------
      LOOP:  cpu time   76.1299: real time   76.3618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1918438E-06  (-0.5042081E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397439
  -exchange      EXHF   =        88.49900329
  -V(xc)+E(xc)   XCENC  =       114.20060064
  PAW double counting   =      3721.46485128    -3730.97648034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095401
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time    8.3095: real time    8.3400
    SETDIJ:  cpu time    0.0966: real time    0.0969
    TRIAL :  cpu time   66.3929: real time   66.7505
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9605: real time    0.9630
    --------------------------------------------
      LOOP:  cpu time   75.7626: real time   76.1535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1807616E-06  (-0.5026006E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391727
  -exchange      EXHF   =        88.49900172
  -V(xc)+E(xc)   XCENC  =       114.20057474
  PAW double counting   =      3721.46476719    -3730.97639610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098364
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300760 eV

  energy without entropy =      -94.63300760  energy(sigma->0) =      -94.63300760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time    8.1781: real time    8.3407
    SETDIJ:  cpu time    0.0946: real time    0.0948
    TRIAL :  cpu time   66.5381: real time   66.7078
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   75.7713: real time   76.1063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1856019E-06  (-0.5021356E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33395587
  -exchange      EXHF   =        88.49900282
  -V(xc)+E(xc)   XCENC  =       114.20059590
  PAW double counting   =      3721.46480637    -3730.97643547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096731
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time    8.3184: real time    8.3390
    SETDIJ:  cpu time    0.1015: real time    0.1017
    TRIAL :  cpu time   66.5890: real time   66.7864
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9486: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.9609: real time   76.1906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1383619E-06  (-0.5319815E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392406
  -exchange      EXHF   =        88.49900178
  -V(xc)+E(xc)   XCENC  =       114.20059340
  PAW double counting   =      3721.46477826    -3730.97640721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099558
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time    8.3197: real time    8.3418
    SETDIJ:  cpu time    0.0983: real time    0.0986
    TRIAL :  cpu time   66.4573: real time   66.8443
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9589: real time    0.9620
    --------------------------------------------
      LOOP:  cpu time   75.8368: real time   76.2493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6257778E-08  (-0.5339101E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33384793
  -exchange      EXHF   =        88.49899972
  -V(xc)+E(xc)   XCENC  =       114.20057339
  PAW double counting   =      3721.46465224    -3730.97628106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46104976
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time    8.3101: real time    8.3383
    SETDIJ:  cpu time    0.1112: real time    0.1115
    TRIAL :  cpu time   66.2197: real time   66.5562
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9584: real time    0.9609
    --------------------------------------------
      LOOP:  cpu time   75.6016: real time   75.9689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8772804E-07  (-0.5116299E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393918
  -exchange      EXHF   =        88.49900228
  -V(xc)+E(xc)   XCENC  =       114.20058183
  PAW double counting   =      3721.46478124    -3730.97641027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096921
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300755 eV

  energy without entropy =      -94.63300755  energy(sigma->0) =      -94.63300755
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time    8.3161: real time    8.3368
    SETDIJ:  cpu time    0.1273: real time    0.1276
    TRIAL :  cpu time   66.4766: real time   66.6682
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9588: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   75.8816: real time   76.0968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2727834E-06  (-0.4604784E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397088
  -exchange      EXHF   =        88.49900322
  -V(xc)+E(xc)   XCENC  =       114.20060462
  PAW double counting   =      3721.46481540    -3730.97644450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096145
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300782 eV

  energy without entropy =      -94.63300782  energy(sigma->0) =      -94.63300782
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time    8.2974: real time    8.3277
    SETDIJ:  cpu time    0.1156: real time    0.1158
    TRIAL :  cpu time   66.3215: real time   66.7089
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.6946: real time   76.1149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2489182E-06  (-0.4110873E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389577
  -exchange      EXHF   =        88.49900087
  -V(xc)+E(xc)   XCENC  =       114.20056225
  PAW double counting   =      3721.46472236    -3730.97635124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099182
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300757 eV

  energy without entropy =      -94.63300757  energy(sigma->0) =      -94.63300757
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time    8.3107: real time    8.3394
    SETDIJ:  cpu time    0.1011: real time    0.1013
    TRIAL :  cpu time   66.6034: real time   66.9322
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9593: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   75.9784: real time   76.3387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2356446E-06  (-0.4609038E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397906
  -exchange      EXHF   =        88.49900341
  -V(xc)+E(xc)   XCENC  =       114.20061568
  PAW double counting   =      3721.46484133    -3730.97647041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096453
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300781 eV

  energy without entropy =      -94.63300781  energy(sigma->0) =      -94.63300781
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time    8.3140: real time    8.3345
    SETDIJ:  cpu time    0.1115: real time    0.1117
    TRIAL :  cpu time   66.6171: real time   66.7987
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9588
    --------------------------------------------
      LOOP:  cpu time   76.0016: real time   76.2063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1843332E-06  (-0.5043864E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33384758
  -exchange      EXHF   =        88.49899968
  -V(xc)+E(xc)   XCENC  =       114.20055060
  PAW double counting   =      3721.46463124    -3730.97626007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102726
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300763 eV

  energy without entropy =      -94.63300763  energy(sigma->0) =      -94.63300763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time    8.3082: real time    8.3365
    SETDIJ:  cpu time    0.0999: real time    0.1001
    TRIAL :  cpu time   66.2290: real time   66.6194
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9588: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   75.5993: real time   76.0205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2225283E-06  (-0.4405229E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33401117
  -exchange      EXHF   =        88.49900432
  -V(xc)+E(xc)   XCENC  =       114.20061692
  PAW double counting   =      3721.46490777    -3730.97653692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46093453
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300785 eV

  energy without entropy =      -94.63300785  energy(sigma->0) =      -94.63300785
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time    8.3112: real time    8.3421
    SETDIJ:  cpu time    0.1037: real time    0.1039
    TRIAL :  cpu time   66.3044: real time   66.6499
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.6782: real time   76.0574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1780986E-06  (-0.4505757E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388425
  -exchange      EXHF   =        88.49900063
  -V(xc)+E(xc)   XCENC  =       114.20056255
  PAW double counting   =      3721.46470044    -3730.97632930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100350
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300767 eV

  energy without entropy =      -94.63300767  energy(sigma->0) =      -94.63300767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time    8.3116: real time    8.3326
    SETDIJ:  cpu time    0.1150: real time    0.1153
    TRIAL :  cpu time   66.4855: real time   66.7090
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.8730: real time   76.1201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157259E-06  (-0.4346005E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33395442
  -exchange      EXHF   =        88.49900273
  -V(xc)+E(xc)   XCENC  =       114.20059402
  PAW double counting   =      3721.46481538    -3730.97644440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096684
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300779 eV

  energy without entropy =      -94.63300779  energy(sigma->0) =      -94.63300779
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time    8.3169: real time    8.3416
    SETDIJ:  cpu time    0.1006: real time    0.1008
    TRIAL :  cpu time   66.2649: real time   66.6485
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9588
    --------------------------------------------
      LOOP:  cpu time   75.6401: real time   76.0510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5761831E-07  (-0.4541475E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396705
  -exchange      EXHF   =        88.49900296
  -V(xc)+E(xc)   XCENC  =       114.20059984
  PAW double counting   =      3721.46483744    -3730.97646649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096019
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time    8.3060: real time    8.3356
    SETDIJ:  cpu time    0.1083: real time    0.1085
    TRIAL :  cpu time   66.3280: real time   66.6777
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9588
    --------------------------------------------
      LOOP:  cpu time   75.7030: real time   76.0850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1242051E-06  (-0.4444857E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385723
  -exchange      EXHF   =        88.49900013
  -V(xc)+E(xc)   XCENC  =       114.20056689
  PAW double counting   =      3721.46464435    -3730.97627323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103427
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300760 eV

  energy without entropy =      -94.63300760  energy(sigma->0) =      -94.63300760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time    8.3136: real time    8.3343
    SETDIJ:  cpu time    0.1062: real time    0.1065
    TRIAL :  cpu time   66.7847: real time   66.9662
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9599: real time    0.9623
    --------------------------------------------
      LOOP:  cpu time   76.1676: real time   76.3725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1671674E-06  (-0.4278419E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397094
  -exchange      EXHF   =        88.49900303
  -V(xc)+E(xc)   XCENC  =       114.20060532
  PAW double counting   =      3721.46484742    -3730.97647645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096192
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300777 eV

  energy without entropy =      -94.63300777  energy(sigma->0) =      -94.63300777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time    8.3192: real time    8.3401
    SETDIJ:  cpu time    0.0998: real time    0.1000
    TRIAL :  cpu time   66.4598: real time   66.6921
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9401: real time    1.0908
    --------------------------------------------
      LOOP:  cpu time   75.8211: real time   76.2252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1470062E-07  (-0.3998598E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385543
  -exchange      EXHF   =        88.49899983
  -V(xc)+E(xc)   XCENC  =       114.20056868
  PAW double counting   =      3721.46466698    -3730.97629574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103787
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300779 eV

  energy without entropy =      -94.63300779  energy(sigma->0) =      -94.63300779
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time    8.3177: real time    8.3394
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.1986: real time   66.5683
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.4780: real time   75.8718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4282947E-07  (-0.4307238E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396909
  -exchange      EXHF   =        88.49900298
  -V(xc)+E(xc)   XCENC  =       114.20060544
  PAW double counting   =      3721.46483097    -3730.97646001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096381
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time    8.3160: real time    8.3384
    SETDIJ:  cpu time    0.1016: real time    0.1018
    TRIAL :  cpu time   66.7631: real time   66.9519
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9598: real time    0.9631
    --------------------------------------------
      LOOP:  cpu time   76.1438: real time   76.3585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5504762E-07  (-0.4398865E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386470
  -exchange      EXHF   =        88.49900021
  -V(xc)+E(xc)   XCENC  =       114.20056384
  PAW double counting   =      3721.46463313    -3730.97626203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102390
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time    8.3104: real time    8.3324
    SETDIJ:  cpu time    0.1102: real time    0.1105
    TRIAL :  cpu time   66.5221: real time   66.7507
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9589: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   75.9036: real time   76.1573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1941703E-06  (-0.4440529E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397865
  -exchange      EXHF   =        88.49900341
  -V(xc)+E(xc)   XCENC  =       114.20060116
  PAW double counting   =      3721.46483688    -3730.97646599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095045
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300788 eV

  energy without entropy =      -94.63300788  energy(sigma->0) =      -94.63300788
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time    8.3065: real time    8.3368
    SETDIJ:  cpu time    0.1063: real time    0.1065
    TRIAL :  cpu time   66.1595: real time   66.6916
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9589: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   75.5331: real time   76.0987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2884549E-06  (-0.4602577E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391326
  -exchange      EXHF   =        88.49900154
  -V(xc)+E(xc)   XCENC  =       114.20058879
  PAW double counting   =      3721.46475564    -3730.97638455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100152
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300759 eV

  energy without entropy =      -94.63300759  energy(sigma->0) =      -94.63300759
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time    8.3113: real time    8.3331
    SETDIJ:  cpu time    0.1088: real time    0.1092
    TRIAL :  cpu time   66.5019: real time   66.6902
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9609
    --------------------------------------------
      LOOP:  cpu time   75.8821: real time   76.0953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1001490E-07  (-0.4950066E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387839
  -exchange      EXHF   =        88.49900053
  -V(xc)+E(xc)   XCENC  =       114.20056516
  PAW double counting   =      3721.46468519    -3730.97631410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101174
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300760 eV

  energy without entropy =      -94.63300760  energy(sigma->0) =      -94.63300760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time    8.3099: real time    8.3327
    SETDIJ:  cpu time    0.1004: real time    0.1007
    TRIAL :  cpu time   66.4144: real time   66.6304
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9591: real time    0.9617
    --------------------------------------------
      LOOP:  cpu time   75.7865: real time   76.0281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805511E-06  (-0.5286404E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33398538
  -exchange      EXHF   =        88.49900375
  -V(xc)+E(xc)   XCENC  =       114.20061559
  PAW double counting   =      3721.46484532    -3730.97647439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095844
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time    8.3066: real time    8.3364
    SETDIJ:  cpu time    0.0941: real time    0.0943
    TRIAL :  cpu time   66.3340: real time   66.7263
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9597: real time    0.9621
    --------------------------------------------
      LOOP:  cpu time   75.6968: real time   76.1215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3380896E-06  (-0.4970280E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387802
  -exchange      EXHF   =        88.49900032
  -V(xc)+E(xc)   XCENC  =       114.20055718
  PAW double counting   =      3721.46469747    -3730.97632633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100383
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300745 eV

  energy without entropy =      -94.63300745  energy(sigma->0) =      -94.63300745
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time    8.2404: real time    8.4223
    SETDIJ:  cpu time    0.0191: real time    0.0192
    TRIAL :  cpu time   66.6559: real time   66.8409
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9595: real time    0.9622
    --------------------------------------------
      LOOP:  cpu time   75.8770: real time   76.2467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3267628E-06  (-0.4453375E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33398407
  -exchange      EXHF   =        88.49900356
  -V(xc)+E(xc)   XCENC  =       114.20061688
  PAW double counting   =      3721.46485324    -3730.97648234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096081
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300777 eV

  energy without entropy =      -94.63300777  energy(sigma->0) =      -94.63300777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time    8.3185: real time    8.3426
    SETDIJ:  cpu time    0.1145: real time    0.1148
    TRIAL :  cpu time   66.4620: real time   66.6696
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.8560: real time   76.0902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2233196E-06  (-0.4311055E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33383941
  -exchange      EXHF   =        88.49899948
  -V(xc)+E(xc)   XCENC  =       114.20055325
  PAW double counting   =      3721.46461033    -3730.97623916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103781
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300755 eV

  energy without entropy =      -94.63300755  energy(sigma->0) =      -94.63300755
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time    8.3101: real time    8.3401
    SETDIJ:  cpu time    0.0983: real time    0.0985
    TRIAL :  cpu time   66.3273: real time   66.7093
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9612
    --------------------------------------------
      LOOP:  cpu time   75.6975: real time   76.1122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019434E-06  (-0.3566701E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33398262
  -exchange      EXHF   =        88.49900352
  -V(xc)+E(xc)   XCENC  =       114.20060424
  PAW double counting   =      3721.46486517    -3730.97649420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46094952
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300765 eV

  energy without entropy =      -94.63300765  energy(sigma->0) =      -94.63300765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time    8.3151: real time    8.3372
    SETDIJ:  cpu time    0.0991: real time    0.0993
    TRIAL :  cpu time   66.4262: real time   66.7781
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.8003: real time   76.1775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1509761E-09  (-0.3831925E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396379
  -exchange      EXHF   =        88.49900290
  -V(xc)+E(xc)   XCENC  =       114.20060010
  PAW double counting   =      3721.46481370    -3730.97644276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096356
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300765 eV

  energy without entropy =      -94.63300765  energy(sigma->0) =      -94.63300765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time    8.3185: real time    8.3429
    SETDIJ:  cpu time    0.1008: real time    0.1011
    TRIAL :  cpu time   66.4988: real time   66.6976
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.8793: real time   76.1052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1348485E-06  (-0.4459198E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33382416
  -exchange      EXHF   =        88.49899895
  -V(xc)+E(xc)   XCENC  =       114.20055851
  PAW double counting   =      3721.46460361    -3730.97623242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46105778
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300752 eV

  energy without entropy =      -94.63300752  energy(sigma->0) =      -94.63300752
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time    8.3029: real time    8.3327
    SETDIJ:  cpu time    0.1050: real time    0.1053
    TRIAL :  cpu time   66.3234: real time   66.7009
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   75.6900: real time   76.0999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1760254E-06  (-0.4938881E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397849
  -exchange      EXHF   =        88.49900341
  -V(xc)+E(xc)   XCENC  =       114.20062126
  PAW double counting   =      3721.46484100    -3730.97647010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097054
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time    8.3078: real time    8.3387
    SETDIJ:  cpu time    0.1027: real time    0.1029
    TRIAL :  cpu time   66.4595: real time   66.8067
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.8317: real time   76.2125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8194502E-07  (-0.4236484E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33381679
  -exchange      EXHF   =        88.49899872
  -V(xc)+E(xc)   XCENC  =       114.20054123
  PAW double counting   =      3721.46457988    -3730.97620866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46104776
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300761 eV

  energy without entropy =      -94.63300761  energy(sigma->0) =      -94.63300761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time    8.3126: real time    8.3345
    SETDIJ:  cpu time    0.1091: real time    0.1094
    TRIAL :  cpu time   66.6795: real time   66.8654
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   76.0631: real time   76.2736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2753513E-06  (-0.4177892E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33401614
  -exchange      EXHF   =        88.49900441
  -V(xc)+E(xc)   XCENC  =       114.20062633
  PAW double counting   =      3721.46489856    -3730.97652774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46093907
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300789 eV

  energy without entropy =      -94.63300789  energy(sigma->0) =      -94.63300789
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time    8.3049: real time    8.3378
    SETDIJ:  cpu time    0.1250: real time    0.1253
    TRIAL :  cpu time   66.2213: real time   66.5986
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.6128: real time   76.0257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2016573E-06  (-0.3256850E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385916
  -exchange      EXHF   =        88.49899999
  -V(xc)+E(xc)   XCENC  =       114.20056495
  PAW double counting   =      3721.46462717    -3730.97625608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103032
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time    8.3068: real time    8.3360
    SETDIJ:  cpu time    0.1030: real time    0.1032
    TRIAL :  cpu time   66.2306: real time   66.5937
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9592: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   75.6028: real time   75.9976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4066396E-07  (-0.2857444E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392916
  -exchange      EXHF   =        88.49900192
  -V(xc)+E(xc)   XCENC  =       114.20058426
  PAW double counting   =      3721.46475105    -3730.97638004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098151
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time    8.3178: real time    8.3407
    SETDIJ:  cpu time    0.0974: real time    0.0976
    TRIAL :  cpu time   66.5459: real time   66.7301
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9592: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   75.9239: real time   76.1337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1318513E-06  (-0.3618405E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33395292
  -exchange      EXHF   =        88.49900263
  -V(xc)+E(xc)   XCENC  =       114.20060413
  PAW double counting   =      3721.46479761    -3730.97642664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097843
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300786 eV

  energy without entropy =      -94.63300786  energy(sigma->0) =      -94.63300786
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time    8.3096: real time    8.3321
    SETDIJ:  cpu time    0.1023: real time    0.1028
    TRIAL :  cpu time   66.3982: real time   66.7794
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9603
    --------------------------------------------
      LOOP:  cpu time   75.7711: real time   76.1776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1078342E-06  (-0.3453523E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388403
  -exchange      EXHF   =        88.49900057
  -V(xc)+E(xc)   XCENC  =       114.20055909
  PAW double counting   =      3721.46469273    -3730.97632161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100026
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time    8.3035: real time    8.3358
    SETDIJ:  cpu time    0.1030: real time    0.1033
    TRIAL :  cpu time   66.3699: real time   66.7532
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   75.7361: real time   76.1544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4210688E-07  (-0.3624547E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33398075
  -exchange      EXHF   =        88.49900356
  -V(xc)+E(xc)   XCENC  =       114.20062311
  PAW double counting   =      3721.46485021    -3730.97647927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097041
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300779 eV

  energy without entropy =      -94.63300779  energy(sigma->0) =      -94.63300779
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time    8.3233: real time    8.3456
    SETDIJ:  cpu time    0.0971: real time    0.0973
    TRIAL :  cpu time   66.5423: real time   66.7308
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9601: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   75.9254: real time   76.1390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2543047E-06  (-0.3495610E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33384146
  -exchange      EXHF   =        88.49899944
  -V(xc)+E(xc)   XCENC  =       114.20055290
  PAW double counting   =      3721.46461208    -3730.97624090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103537
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300754 eV

  energy without entropy =      -94.63300754  energy(sigma->0) =      -94.63300754
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time    8.3090: real time    8.3307
    SETDIJ:  cpu time    0.1081: real time    0.1086
    TRIAL :  cpu time   66.4331: real time   66.6630
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9613: real time    0.9637
    --------------------------------------------
      LOOP:  cpu time   75.8142: real time   76.0688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3251175E-06  (-0.4136961E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33395221
  -exchange      EXHF   =        88.49900266
  -V(xc)+E(xc)   XCENC  =       114.20060022
  PAW double counting   =      3721.46478890    -3730.97641797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097522
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300786 eV

  energy without entropy =      -94.63300786  energy(sigma->0) =      -94.63300786
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time    8.1792: real time    8.3426
    SETDIJ:  cpu time    0.1002: real time    0.1007
    TRIAL :  cpu time   66.4517: real time   66.8242
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9602: real time    0.9627
    --------------------------------------------
      LOOP:  cpu time   75.6935: real time   76.2324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2575443E-06  (-0.4581656E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392001
  -exchange      EXHF   =        88.49900180
  -V(xc)+E(xc)   XCENC  =       114.20056939
  PAW double counting   =      3721.46475712    -3730.97638606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097559
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300760 eV

  energy without entropy =      -94.63300760  energy(sigma->0) =      -94.63300760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time    8.3118: real time    8.3336
    SETDIJ:  cpu time    0.1062: real time    0.1067
    TRIAL :  cpu time   66.4496: real time   66.6295
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9598: real time    0.9623
    --------------------------------------------
      LOOP:  cpu time   75.8301: real time   76.0348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2583433E-06  (-0.3938245E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33398596
  -exchange      EXHF   =        88.49900374
  -V(xc)+E(xc)   XCENC  =       114.20061574
  PAW double counting   =      3721.46485542    -3730.97648452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095804
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300786 eV

  energy without entropy =      -94.63300786  energy(sigma->0) =      -94.63300786
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time    8.3086: real time    8.3303
    SETDIJ:  cpu time    0.1081: real time    0.1083
    TRIAL :  cpu time   66.5372: real time   66.7577
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9596: real time    0.9621
    --------------------------------------------
      LOOP:  cpu time   75.9159: real time   76.1607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2123338E-06  (-0.3667091E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388149
  -exchange      EXHF   =        88.49900053
  -V(xc)+E(xc)   XCENC  =       114.20056526
  PAW double counting   =      3721.46467268    -3730.97630158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100881
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300765 eV

  energy without entropy =      -94.63300765  energy(sigma->0) =      -94.63300765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time    8.3040: real time    8.3347
    SETDIJ:  cpu time    0.1052: real time    0.1056
    TRIAL :  cpu time   66.3737: real time   66.7431
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.7433: real time   76.1462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1675962E-06  (-0.2994742E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391951
  -exchange      EXHF   =        88.49900163
  -V(xc)+E(xc)   XCENC  =       114.20059307
  PAW double counting   =      3721.46474747    -3730.97637643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099981
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300782 eV

  energy without entropy =      -94.63300782  energy(sigma->0) =      -94.63300782
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time    8.2784: real time    8.4480
    SETDIJ:  cpu time    0.0028: real time    0.0030
    TRIAL :  cpu time   66.6117: real time   66.7911
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9603
    --------------------------------------------
      LOOP:  cpu time   75.8521: real time   76.2038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7875769E-07  (-0.3435687E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391282
  -exchange      EXHF   =        88.49900159
  -V(xc)+E(xc)   XCENC  =       114.20058446
  PAW double counting   =      3721.46473747    -3730.97636638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099782
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time    8.3118: real time    8.3334
    SETDIJ:  cpu time    0.1056: real time    0.1061
    TRIAL :  cpu time   66.6447: real time   66.8555
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9594: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   76.0235: real time   76.2589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7686776E-07  (-0.3519038E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392319
  -exchange      EXHF   =        88.49900169
  -V(xc)+E(xc)   XCENC  =       114.20058637
  PAW double counting   =      3721.46474959    -3730.97637857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098946
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300782 eV

  energy without entropy =      -94.63300782  energy(sigma->0) =      -94.63300782
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time    8.3063: real time    8.3388
    SETDIJ:  cpu time    0.1027: real time    0.1029
    TRIAL :  cpu time   66.2872: real time   66.6685
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9599: real time    0.9624
    --------------------------------------------
      LOOP:  cpu time   75.6584: real time   76.0750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4630510E-07  (-0.3350489E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392859
  -exchange      EXHF   =        88.49900201
  -V(xc)+E(xc)   XCENC  =       114.20058685
  PAW double counting   =      3721.46475874    -3730.97638769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098485
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300777 eV

  energy without entropy =      -94.63300777  energy(sigma->0) =      -94.63300777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time    8.3026: real time    8.3314
    SETDIJ:  cpu time    0.1087: real time    0.1092
    TRIAL :  cpu time   66.5429: real time   66.8704
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9593: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   75.9153: real time   76.2745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1367130E-06  (-0.3502035E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391584
  -exchange      EXHF   =        88.49900164
  -V(xc)+E(xc)   XCENC  =       114.20059192
  PAW double counting   =      3721.46473882    -3730.97636776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100244
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300791 eV

  energy without entropy =      -94.63300791  energy(sigma->0) =      -94.63300791
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time    8.3135: real time    8.3352
    SETDIJ:  cpu time    0.1035: real time    0.1037
    TRIAL :  cpu time   66.3382: real time   66.5302
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9517: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   75.7083: real time   75.9340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1448348E-06  (-0.2878809E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390342
  -exchange      EXHF   =        88.49900118
  -V(xc)+E(xc)   XCENC  =       114.20057490
  PAW double counting   =      3721.46472554    -3730.97635441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099729
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300776 eV

  energy without entropy =      -94.63300776  energy(sigma->0) =      -94.63300776
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time    8.3179: real time    8.3397
    SETDIJ:  cpu time    0.1010: real time    0.1012
    TRIAL :  cpu time   66.3179: real time   66.6972
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9602: real time    0.9627
    --------------------------------------------
      LOOP:  cpu time   75.6984: real time   76.1021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216249E-06  (-0.3343919E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394421
  -exchange      EXHF   =        88.49900240
  -V(xc)+E(xc)   XCENC  =       114.20059741
  PAW double counting   =      3721.46477570    -3730.97640475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098019
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300788 eV

  energy without entropy =      -94.63300788  energy(sigma->0) =      -94.63300788
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time    8.3101: real time    8.3400
    SETDIJ:  cpu time    0.1027: real time    0.1029
    TRIAL :  cpu time   66.3831: real time   66.7172
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.7559: real time   76.1226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1503981E-06  (-0.3167092E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389782
  -exchange      EXHF   =        88.49900109
  -V(xc)+E(xc)   XCENC  =       114.20058305
  PAW double counting   =      3721.46471392    -3730.97634282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101091
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time    8.4327: real time    8.4537
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.4896: real time   66.6639
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9602: real time    0.9628
    --------------------------------------------
      LOOP:  cpu time   75.8882: real time   76.0861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6428445E-07  (-0.2965147E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390306
  -exchange      EXHF   =        88.49900121
  -V(xc)+E(xc)   XCENC  =       114.20058662
  PAW double counting   =      3721.46471234    -3730.97634131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100923
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300767 eV

  energy without entropy =      -94.63300767  energy(sigma->0) =      -94.63300767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time    8.3062: real time    8.3350
    SETDIJ:  cpu time    0.1378: real time    0.1382
    TRIAL :  cpu time   66.5130: real time   66.7453
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9588: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   75.9181: real time   76.1821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4144658E-07  (-0.3453432E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391233
  -exchange      EXHF   =        88.49900138
  -V(xc)+E(xc)   XCENC  =       114.20057929
  PAW double counting   =      3721.46473596    -3730.97636489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099288
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time    8.3163: real time    8.3377
    SETDIJ:  cpu time    0.1006: real time    0.1009
    TRIAL :  cpu time   66.4198: real time   66.6198
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9472: real time    0.9603
    --------------------------------------------
      LOOP:  cpu time   75.7866: real time   76.0212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3731930E-07  (-0.3115032E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394768
  -exchange      EXHF   =        88.49900252
  -V(xc)+E(xc)   XCENC  =       114.20060286
  PAW double counting   =      3721.46478241    -3730.97641144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098218
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time    8.3134: real time    8.3344
    SETDIJ:  cpu time    0.1036: real time    0.1038
    TRIAL :  cpu time   66.3165: real time   66.6876
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9589: real time    0.9614
    --------------------------------------------
      LOOP:  cpu time   75.6954: real time   76.0902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8539337E-07  (-0.3051256E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386406
  -exchange      EXHF   =        88.49900012
  -V(xc)+E(xc)   XCENC  =       114.20056600
  PAW double counting   =      3721.46466688    -3730.97629569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102668
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300766 eV

  energy without entropy =      -94.63300766  energy(sigma->0) =      -94.63300766
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time    8.1780: real time    8.3411
    SETDIJ:  cpu time    0.1017: real time    0.1019
    TRIAL :  cpu time   66.5475: real time   66.7176
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9585: real time    0.9608
    --------------------------------------------
      LOOP:  cpu time   75.7882: real time   76.1239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1734861E-06  (-0.2930280E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33395170
  -exchange      EXHF   =        88.49900274
  -V(xc)+E(xc)   XCENC  =       114.20060896
  PAW double counting   =      3721.46478449    -3730.97641355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098454
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300784 eV

  energy without entropy =      -94.63300784  energy(sigma->0) =      -94.63300784
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time    8.3133: real time    8.3343
    SETDIJ:  cpu time    0.1051: real time    0.1054
    TRIAL :  cpu time   66.5674: real time   66.7617
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9596: real time    0.9620
    --------------------------------------------
      LOOP:  cpu time   75.9484: real time   76.1665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1448129E-06  (-0.2781228E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387470
  -exchange      EXHF   =        88.49900027
  -V(xc)+E(xc)   XCENC  =       114.20055300
  PAW double counting   =      3721.46467587    -3730.97630479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100310
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time    8.3086: real time    8.3375
    SETDIJ:  cpu time    0.1023: real time    0.1026
    TRIAL :  cpu time   66.2512: real time   66.6272
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9605: real time    0.9629
    --------------------------------------------
      LOOP:  cpu time   75.6254: real time   76.0330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1492340E-06  (-0.3210034E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33399662
  -exchange      EXHF   =        88.49900400
  -V(xc)+E(xc)   XCENC  =       114.20062629
  PAW double counting   =      3721.46486118    -3730.97649032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095813
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300784 eV

  energy without entropy =      -94.63300784  energy(sigma->0) =      -94.63300784
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time    8.3062: real time    8.3344
    SETDIJ:  cpu time    0.1045: real time    0.1048
    TRIAL :  cpu time   69.0277: real time   69.3833
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9590: real time    0.9615
    --------------------------------------------
      LOOP:  cpu time   78.4006: real time   78.7872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2677070E-06  (-0.3005022E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33384133
  -exchange      EXHF   =        88.49899946
  -V(xc)+E(xc)   XCENC  =       114.20055772
  PAW double counting   =      3721.46461103    -3730.97623984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46104038
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300757 eV

  energy without entropy =      -94.63300757  energy(sigma->0) =      -94.63300757
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time    8.3152: real time    8.3358
    SETDIJ:  cpu time    0.1069: real time    0.1071
    TRIAL :  cpu time   66.3796: real time   66.5611
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9653
    --------------------------------------------
      LOOP:  cpu time   75.7574: real time   75.9717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1963663E-06  (-0.3072943E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393848
  -exchange      EXHF   =        88.49900227
  -V(xc)+E(xc)   XCENC  =       114.20059414
  PAW double counting   =      3721.46476059    -3730.97638959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098247
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300777 eV

  energy without entropy =      -94.63300777  energy(sigma->0) =      -94.63300777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time    8.3151: real time    8.3359
    SETDIJ:  cpu time    0.1078: real time    0.1081
    TRIAL :  cpu time   66.6212: real time   67.0491
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9590: real time    0.9614
    --------------------------------------------
      LOOP:  cpu time   76.0036: real time   76.4550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5600396E-07  (-0.3327026E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392366
  -exchange      EXHF   =        88.49900184
  -V(xc)+E(xc)   XCENC  =       114.20060015
  PAW double counting   =      3721.46474260    -3730.97637157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100295
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300783 eV

  energy without entropy =      -94.63300783  energy(sigma->0) =      -94.63300783
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time    8.3091: real time    8.3375
    SETDIJ:  cpu time    0.1001: real time    0.1004
    TRIAL :  cpu time   66.4287: real time   66.7548
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.7985: real time   76.1559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1760181E-06  (-0.3081725E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386025
  -exchange      EXHF   =        88.49899998
  -V(xc)+E(xc)   XCENC  =       114.20055679
  PAW double counting   =      3721.46465504    -3730.97628386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102112
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300765 eV

  energy without entropy =      -94.63300765  energy(sigma->0) =      -94.63300765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time    8.4592: real time    8.4802
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.8278: real time   67.0026
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   76.2512: real time   76.4496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2491443E-06  (-0.3207052E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33398039
  -exchange      EXHF   =        88.49900349
  -V(xc)+E(xc)   XCENC  =       114.20061619
  PAW double counting   =      3721.46483355    -3730.97646264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46096386
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300790 eV

  energy without entropy =      -94.63300790  energy(sigma->0) =      -94.63300790
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time    8.3043: real time    8.3334
    SETDIJ:  cpu time    0.1231: real time    0.1234
    TRIAL :  cpu time   66.3369: real time   66.7104
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.7260: real time   76.1312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3332452E-06  (-0.3159215E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387386
  -exchange      EXHF   =        88.49900040
  -V(xc)+E(xc)   XCENC  =       114.20056463
  PAW double counting   =      3721.46466182    -3730.97629071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101560
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300757 eV

  energy without entropy =      -94.63300757  energy(sigma->0) =      -94.63300757
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time    8.3064: real time    8.3342
    SETDIJ:  cpu time    0.0995: real time    0.0999
    TRIAL :  cpu time   66.2579: real time   66.5948
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   75.6252: real time   75.9927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2694305E-06  (-0.2777358E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394208
  -exchange      EXHF   =        88.49900247
  -V(xc)+E(xc)   XCENC  =       114.20059904
  PAW double counting   =      3721.46478281    -3730.97641180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098402
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300783 eV

  energy without entropy =      -94.63300783  energy(sigma->0) =      -94.63300783
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time    8.3140: real time    8.3346
    SETDIJ:  cpu time    0.1047: real time    0.1049
    TRIAL :  cpu time   66.4614: real time   66.6318
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9602: real time    0.9625
    --------------------------------------------
      LOOP:  cpu time   75.8458: real time   76.0392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1170429E-07  (-0.2493835E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391170
  -exchange      EXHF   =        88.49900138
  -V(xc)+E(xc)   XCENC  =       114.20058444
  PAW double counting   =      3721.46471985    -3730.97634878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099878
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300782 eV

  energy without entropy =      -94.63300782  energy(sigma->0) =      -94.63300782
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time    8.3178: real time    8.3421
    SETDIJ:  cpu time    0.0950: real time    0.0952
    TRIAL :  cpu time   66.3326: real time   66.7055
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.7072: real time   76.1068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1074027E-06  (-0.2859743E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391192
  -exchange      EXHF   =        88.49900138
  -V(xc)+E(xc)   XCENC  =       114.20056790
  PAW double counting   =      3721.46472547    -3730.97635444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098187
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time    8.3059: real time    8.3357
    SETDIJ:  cpu time    0.1048: real time    0.1051
    TRIAL :  cpu time   66.2540: real time   66.6023
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   75.6255: real time   76.0064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1452613E-06  (-0.2895415E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397907
  -exchange      EXHF   =        88.49900356
  -V(xc)+E(xc)   XCENC  =       114.20062799
  PAW double counting   =      3721.46483920    -3730.97646830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097701
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300786 eV

  energy without entropy =      -94.63300786  energy(sigma->0) =      -94.63300786
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time    8.3102: real time    8.3306
    SETDIJ:  cpu time    0.1080: real time    0.1082
    TRIAL :  cpu time   66.6025: real time   66.7732
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.9821: real time   76.1758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1412041E-06  (-0.2727550E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33383372
  -exchange      EXHF   =        88.49899908
  -V(xc)+E(xc)   XCENC  =       114.20054287
  PAW double counting   =      3721.46459784    -3730.97622663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103291
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time    8.3136: real time    8.3342
    SETDIJ:  cpu time    0.1062: real time    0.1064
    TRIAL :  cpu time   66.5096: real time   66.8770
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9593: real time    0.9617
    --------------------------------------------
      LOOP:  cpu time   75.8938: real time   76.2845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6082109E-07  (-0.2564422E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396497
  -exchange      EXHF   =        88.49900306
  -V(xc)+E(xc)   XCENC  =       114.20062343
  PAW double counting   =      3721.46481534    -3730.97644439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098601
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time    8.3068: real time    8.3383
    SETDIJ:  cpu time    0.1647: real time    0.1651
    TRIAL :  cpu time   66.4194: real time   66.7760
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9589: real time    0.9614
    --------------------------------------------
      LOOP:  cpu time   75.8529: real time   76.2438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1798849E-06  (-0.3249827E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33384213
  -exchange      EXHF   =        88.49899946
  -V(xc)+E(xc)   XCENC  =       114.20055177
  PAW double counting   =      3721.46461117    -3730.97623995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103368
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300760 eV

  energy without entropy =      -94.63300760  energy(sigma->0) =      -94.63300760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time    8.3107: real time    8.3314
    SETDIJ:  cpu time    0.0994: real time    0.0996
    TRIAL :  cpu time   66.5796: real time   66.7497
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   75.9498: real time   76.1432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3032387E-06  (-0.3255743E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396452
  -exchange      EXHF   =        88.49900310
  -V(xc)+E(xc)   XCENC  =       114.20061518
  PAW double counting   =      3721.46480928    -3730.97643834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097836
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300790 eV

  energy without entropy =      -94.63300790  energy(sigma->0) =      -94.63300790
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time    8.3110: real time    8.3316
    SETDIJ:  cpu time    0.1129: real time    0.1132
    TRIAL :  cpu time   66.6239: real time   66.8328
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9506: real time    0.9619
    --------------------------------------------
      LOOP:  cpu time   76.0034: real time   76.2445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2878269E-06  (-0.2554322E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387289
  -exchange      EXHF   =        88.49900029
  -V(xc)+E(xc)   XCENC  =       114.20055662
  PAW double counting   =      3721.46467042    -3730.97629927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100854
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300762 eV

  energy without entropy =      -94.63300762  energy(sigma->0) =      -94.63300762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time    8.3128: real time    8.3334
    SETDIJ:  cpu time    0.1110: real time    0.1113
    TRIAL :  cpu time   66.1354: real time   66.6539
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   75.5196: real time   76.0614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2145666E-06  (-0.2468700E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397218
  -exchange      EXHF   =        88.49900332
  -V(xc)+E(xc)   XCENC  =       114.20061901
  PAW double counting   =      3721.46482721    -3730.97645626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097470
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300783 eV

  energy without entropy =      -94.63300783  energy(sigma->0) =      -94.63300783
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time    8.3148: real time    8.3352
    SETDIJ:  cpu time    0.1019: real time    0.1022
    TRIAL :  cpu time   66.5802: real time   66.7502
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   75.9592: real time   76.1523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1580256E-06  (-0.2745705E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385585
  -exchange      EXHF   =        88.49899982
  -V(xc)+E(xc)   XCENC  =       114.20055926
  PAW double counting   =      3721.46464024    -3730.97626908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102782
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300767 eV

  energy without entropy =      -94.63300767  energy(sigma->0) =      -94.63300767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time    8.3146: real time    8.3352
    SETDIJ:  cpu time    0.1033: real time    0.1036
    TRIAL :  cpu time   66.4368: real time   66.6395
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9581: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.8168: real time   76.0429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2987053E-07  (-0.2675628E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394223
  -exchange      EXHF   =        88.49900241
  -V(xc)+E(xc)   XCENC  =       114.20060510
  PAW double counting   =      3721.46477050    -3730.97639956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098969
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time    8.2965: real time    8.3267
    SETDIJ:  cpu time    0.1145: real time    0.1147
    TRIAL :  cpu time   66.1502: real time   66.5215
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.5234: real time   75.9276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5224865E-07  (-0.2467442E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389091
  -exchange      EXHF   =        88.49900082
  -V(xc)+E(xc)   XCENC  =       114.20056908
  PAW double counting   =      3721.46468859    -3730.97631749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100361
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time    8.1700: real time    8.3330
    SETDIJ:  cpu time    0.1024: real time    0.1026
    TRIAL :  cpu time   66.5839: real time   66.7545
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9584: real time    0.9608
    --------------------------------------------
      LOOP:  cpu time   75.8184: real time   76.1548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2585648E-07  (-0.2417388E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394266
  -exchange      EXHF   =        88.49900245
  -V(xc)+E(xc)   XCENC  =       114.20060628
  PAW double counting   =      3721.46477848    -3730.97640748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099060
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time    8.3146: real time    8.3353
    SETDIJ:  cpu time    0.1039: real time    0.1041
    TRIAL :  cpu time   66.4568: real time   66.6483
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9592: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   75.8382: real time   76.0531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7140170E-07  (-0.2367959E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388787
  -exchange      EXHF   =        88.49900073
  -V(xc)+E(xc)   XCENC  =       114.20057581
  PAW double counting   =      3721.46469337    -3730.97632227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101323
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time    8.3026: real time    8.3305
    SETDIJ:  cpu time    0.1058: real time    0.1060
    TRIAL :  cpu time   66.1632: real time   66.5341
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   75.5318: real time   75.9334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2068282E-07  (-0.2760646E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389736
  -exchange      EXHF   =        88.49900115
  -V(xc)+E(xc)   XCENC  =       114.20058441
  PAW double counting   =      3721.46469881    -3730.97632775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101274
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time    8.3037: real time    8.3327
    SETDIJ:  cpu time    0.1059: real time    0.1061
    TRIAL :  cpu time   66.3848: real time   66.7130
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   75.7562: real time   76.1162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6387472E-07  (-0.2462327E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393411
  -exchange      EXHF   =        88.49900215
  -V(xc)+E(xc)   XCENC  =       114.20059934
  PAW double counting   =      3721.46475762    -3730.97638660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099195
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300779 eV

  energy without entropy =      -94.63300779  energy(sigma->0) =      -94.63300779
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time    8.3874: real time    8.4080
    SETDIJ:  cpu time    0.0266: real time    0.0266
    TRIAL :  cpu time   66.4688: real time   66.6515
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   75.8424: real time   76.0481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1032508E-06  (-0.2356726E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388151
  -exchange      EXHF   =        88.49900050
  -V(xc)+E(xc)   XCENC  =       114.20055405
  PAW double counting   =      3721.46468365    -3730.97631250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099765
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time    8.3006: real time    8.3283
    SETDIJ:  cpu time    0.1063: real time    0.1065
    TRIAL :  cpu time   66.3409: real time   66.7104
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9601: real time    0.9624
    --------------------------------------------
      LOOP:  cpu time   75.7112: real time   76.1111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1225485E-06  (-0.2480184E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33400033
  -exchange      EXHF   =        88.49900408
  -V(xc)+E(xc)   XCENC  =       114.20062729
  PAW double counting   =      3721.46486418    -3730.97649330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46095549
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300781 eV

  energy without entropy =      -94.63300781  energy(sigma->0) =      -94.63300781
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time    8.3093: real time    8.3299
    SETDIJ:  cpu time    0.1022: real time    0.1024
    TRIAL :  cpu time   66.2525: real time   66.5943
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9595
    --------------------------------------------
      LOOP:  cpu time   75.6234: real time   75.9885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1949161E-06  (-0.2483554E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386429
  -exchange      EXHF   =        88.49900006
  -V(xc)+E(xc)   XCENC  =       114.20057216
  PAW double counting   =      3721.46465429    -3730.97628309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103250
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300762 eV

  energy without entropy =      -94.63300762  energy(sigma->0) =      -94.63300762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time    8.3064: real time    8.3270
    SETDIJ:  cpu time    0.1126: real time    0.1128
    TRIAL :  cpu time   66.6916: real time   66.8664
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   76.0710: real time   76.2692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5490938E-07  (-0.2075020E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387237
  -exchange      EXHF   =        88.49900040
  -V(xc)+E(xc)   XCENC  =       114.20056508
  PAW double counting   =      3721.46466404    -3730.97629291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101756
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300756 eV

  energy without entropy =      -94.63300756  energy(sigma->0) =      -94.63300756
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time    8.2993: real time    8.3298
    SETDIJ:  cpu time    0.1028: real time    0.1031
    TRIAL :  cpu time   66.1649: real time   66.5283
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   75.5270: real time   75.9236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2005781E-06  (-0.2382158E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397213
  -exchange      EXHF   =        88.49900328
  -V(xc)+E(xc)   XCENC  =       114.20063352
  PAW double counting   =      3721.46482527    -3730.97645434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098914
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300776 eV

  energy without entropy =      -94.63300776  energy(sigma->0) =      -94.63300776
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time    8.2977: real time    8.3261
    SETDIJ:  cpu time    0.1024: real time    0.1027
    TRIAL :  cpu time   66.4822: real time   66.8347
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.8433: real time   76.2270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2723523E-06  (-0.2403605E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33381516
  -exchange      EXHF   =        88.49899862
  -V(xc)+E(xc)   XCENC  =       114.20053447
  PAW double counting   =      3721.46456226    -3730.97619104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46104240
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300749 eV

  energy without entropy =      -94.63300749  energy(sigma->0) =      -94.63300749
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time    8.3066: real time    8.3273
    SETDIJ:  cpu time    0.1042: real time    0.1045
    TRIAL :  cpu time   66.3893: real time   66.5598
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.7615: real time   75.9553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2429383E-06  (-0.2335011E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396975
  -exchange      EXHF   =        88.49900320
  -V(xc)+E(xc)   XCENC  =       114.20061548
  PAW double counting   =      3721.46481431    -3730.97644338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097335
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time    8.3119: real time    8.3324
    SETDIJ:  cpu time    0.1080: real time    0.1083
    TRIAL :  cpu time   66.3344: real time   66.7018
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   75.7147: real time   76.1054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1597846E-06  (-0.2443160E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390757
  -exchange      EXHF   =        88.49900140
  -V(xc)+E(xc)   XCENC  =       114.20058639
  PAW double counting   =      3721.46471269    -3730.97634169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100456
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300757 eV

  energy without entropy =      -94.63300757  energy(sigma->0) =      -94.63300757
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time    8.3087: real time    8.3367
    SETDIJ:  cpu time    0.1004: real time    0.1007
    TRIAL :  cpu time   66.3211: real time   66.6809
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   75.6917: real time   76.0820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5115771E-07  (-0.2503614E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387707
  -exchange      EXHF   =        88.49900048
  -V(xc)+E(xc)   XCENC  =       114.20056765
  PAW double counting   =      3721.46466891    -3730.97629778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101559
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300763 eV

  energy without entropy =      -94.63300763  energy(sigma->0) =      -94.63300763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time    8.3135: real time    8.3340
    SETDIJ:  cpu time    0.1066: real time    0.1068
    TRIAL :  cpu time   66.4866: real time   66.6570
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9603
    --------------------------------------------
      LOOP:  cpu time   75.8682: real time   76.0617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1018229E-06  (-0.2293547E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33395407
  -exchange      EXHF   =        88.49900277
  -V(xc)+E(xc)   XCENC  =       114.20060621
  PAW double counting   =      3721.46478942    -3730.97641845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097937
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time    8.3126: real time    8.3333
    SETDIJ:  cpu time    0.1052: real time    0.1054
    TRIAL :  cpu time   66.4751: real time   66.6981
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   75.8531: real time   76.0995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2703337E-07  (-0.2376501E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390325
  -exchange      EXHF   =        88.49900117
  -V(xc)+E(xc)   XCENC  =       114.20058475
  PAW double counting   =      3721.46471647    -3730.97634541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100719
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time    8.1779: real time    8.3403
    SETDIJ:  cpu time    0.0984: real time    0.0987
    TRIAL :  cpu time   66.2721: real time   66.6435
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.5112: real time   76.0477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9440828E-07  (-0.2031191E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388442
  -exchange      EXHF   =        88.49900068
  -V(xc)+E(xc)   XCENC  =       114.20057846
  PAW double counting   =      3721.46468229    -3730.97631120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101919
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300761 eV

  energy without entropy =      -94.63300761  energy(sigma->0) =      -94.63300761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time    8.3164: real time    8.3370
    SETDIJ:  cpu time    0.1022: real time    0.1024
    TRIAL :  cpu time   66.5339: real time   66.7039
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   75.9110: real time   76.1043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1926446E-06  (-0.2419766E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391388
  -exchange      EXHF   =        88.49900156
  -V(xc)+E(xc)   XCENC  =       114.20059215
  PAW double counting   =      3721.46472610    -3730.97635506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100444
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300780 eV

  energy without entropy =      -94.63300780  energy(sigma->0) =      -94.63300780
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time    8.3132: real time    8.3337
    SETDIJ:  cpu time    0.1064: real time    0.1067
    TRIAL :  cpu time   66.5798: real time   66.7904
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   75.9590: real time   76.1929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1255553E-06  (-0.2185813E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391628
  -exchange      EXHF   =        88.49900155
  -V(xc)+E(xc)   XCENC  =       114.20058623
  PAW double counting   =      3721.46471575    -3730.97634473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099595
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300767 eV

  energy without entropy =      -94.63300767  energy(sigma->0) =      -94.63300767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time    8.3033: real time    8.3311
    SETDIJ:  cpu time    0.1063: real time    0.1066
    TRIAL :  cpu time   66.4587: real time   66.8244
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9377: real time    1.0870
    --------------------------------------------
      LOOP:  cpu time   75.8101: real time   76.3530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5906531E-07  (-0.2102026E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390097
  -exchange      EXHF   =        88.49900111
  -V(xc)+E(xc)   XCENC  =       114.20058731
  PAW double counting   =      3721.46470659    -3730.97633548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101193
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300761 eV

  energy without entropy =      -94.63300761  energy(sigma->0) =      -94.63300761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time    8.3167: real time    8.3374
    SETDIJ:  cpu time    0.0983: real time    0.0986
    TRIAL :  cpu time   66.8821: real time   67.0535
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9605
    --------------------------------------------
      LOOP:  cpu time   76.2587: real time   76.4535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8567122E-07  (-0.2158416E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390385
  -exchange      EXHF   =        88.49900132
  -V(xc)+E(xc)   XCENC  =       114.20058272
  PAW double counting   =      3721.46471659    -3730.97634555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100468
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time    8.3134: real time    8.3341
    SETDIJ:  cpu time    0.1031: real time    0.1033
    TRIAL :  cpu time   66.5768: real time   66.7768
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   75.9536: real time   76.1771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3077048E-07  (-0.2016475E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392822
  -exchange      EXHF   =        88.49900183
  -V(xc)+E(xc)   XCENC  =       114.20058783
  PAW double counting   =      3721.46474133    -3730.97637032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098588
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300767 eV

  energy without entropy =      -94.63300767  energy(sigma->0) =      -94.63300767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time    8.3055: real time    8.3363
    SETDIJ:  cpu time    0.1116: real time    0.1119
    TRIAL :  cpu time   66.3491: real time   66.7092
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.7283: real time   76.1221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5106813E-09  (-0.1811778E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392005
  -exchange      EXHF   =        88.49900176
  -V(xc)+E(xc)   XCENC  =       114.20058898
  PAW double counting   =      3721.46473843    -3730.97636740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099515
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300767 eV

  energy without entropy =      -94.63300767  energy(sigma->0) =      -94.63300767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time    8.3057: real time    8.3342
    SETDIJ:  cpu time    0.1048: real time    0.1050
    TRIAL :  cpu time   66.2890: real time   66.6045
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   75.6576: real time   76.0044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7072231E-08  (-0.1981834E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391659
  -exchange      EXHF   =        88.49900161
  -V(xc)+E(xc)   XCENC  =       114.20059326
  PAW double counting   =      3721.46472939    -3730.97635838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100272
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time    8.3090: real time    8.3295
    SETDIJ:  cpu time    0.1077: real time    0.1081
    TRIAL :  cpu time   66.5324: real time   66.7265
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.9112: real time   76.1284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2280012E-07  (-0.1941193E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388452
  -exchange      EXHF   =        88.49900061
  -V(xc)+E(xc)   XCENC  =       114.20056218
  PAW double counting   =      3721.46467777    -3730.97630672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100274
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300765 eV

  energy without entropy =      -94.63300765  energy(sigma->0) =      -94.63300765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time    8.3153: real time    8.3359
    SETDIJ:  cpu time    0.1043: real time    0.1045
    TRIAL :  cpu time   66.2459: real time   66.6172
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   75.6260: real time   76.0206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287326E-06  (-0.1970710E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33397027
  -exchange      EXHF   =        88.49900335
  -V(xc)+E(xc)   XCENC  =       114.20062150
  PAW double counting   =      3721.46481605    -3730.97644513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097904
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time    8.3072: real time    8.3356
    SETDIJ:  cpu time    0.0985: real time    0.0988
    TRIAL :  cpu time   66.4450: real time   66.7718
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   75.8127: real time   76.1704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1443900E-06  (-0.2236561E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386872
  -exchange      EXHF   =        88.49900015
  -V(xc)+E(xc)   XCENC  =       114.20055924
  PAW double counting   =      3721.46465325    -3730.97628210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101522
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time    8.4082: real time    8.4291
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   66.7373: real time   66.9119
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0000: real time    1.0027
    --------------------------------------------
      LOOP:  cpu time   76.1548: real time   76.3529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372596E-06  (-0.1925919E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392720
  -exchange      EXHF   =        88.49900204
  -V(xc)+E(xc)   XCENC  =       114.20059364
  PAW double counting   =      3721.46474612    -3730.97637509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099305
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300777 eV

  energy without entropy =      -94.63300777  energy(sigma->0) =      -94.63300777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time    8.3035: real time    8.3324
    SETDIJ:  cpu time    0.1062: real time    0.1064
    TRIAL :  cpu time   66.3128: real time   66.6837
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9581: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.6851: real time   76.0874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5297352E-08  (-0.1903976E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392783
  -exchange      EXHF   =        88.49900197
  -V(xc)+E(xc)   XCENC  =       114.20059959
  PAW double counting   =      3721.46474880    -3730.97637777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099829
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300777 eV

  energy without entropy =      -94.63300777  energy(sigma->0) =      -94.63300777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time    8.3060: real time    8.3342
    SETDIJ:  cpu time    0.1061: real time    0.1064
    TRIAL :  cpu time   66.2595: real time   66.5938
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.6332: real time   75.9984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7493236E-07  (-0.1968190E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388311
  -exchange      EXHF   =        88.49900055
  -V(xc)+E(xc)   XCENC  =       114.20057324
  PAW double counting   =      3721.46467830    -3730.97630719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101524
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time    8.3155: real time    8.3362
    SETDIJ:  cpu time    0.1040: real time    0.1043
    TRIAL :  cpu time   66.4564: real time   66.6319
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   75.8370: real time   76.0358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301305E-07  (-0.1941007E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391140
  -exchange      EXHF   =        88.49900153
  -V(xc)+E(xc)   XCENC  =       114.20058930
  PAW double counting   =      3721.46472237    -3730.97635133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100394
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time    8.3101: real time    8.3341
    SETDIJ:  cpu time    0.1036: real time    0.1038
    TRIAL :  cpu time   66.4489: real time   66.8769
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9585: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.8248: real time   76.2795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7578865E-07  (-0.2195283E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392627
  -exchange      EXHF   =        88.49900186
  -V(xc)+E(xc)   XCENC  =       114.20058578
  PAW double counting   =      3721.46474611    -3730.97637514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098589
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time    8.3104: real time    8.3383
    SETDIJ:  cpu time    0.0998: real time    0.1001
    TRIAL :  cpu time   66.3313: real time   66.6927
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   75.7019: real time   76.0938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7604740E-08  (-0.1888148E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392244
  -exchange      EXHF   =        88.49900176
  -V(xc)+E(xc)   XCENC  =       114.20059488
  PAW double counting   =      3721.46473405    -3730.97636304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099876
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300779 eV

  energy without entropy =      -94.63300779  energy(sigma->0) =      -94.63300779
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time    8.3130: real time    8.3336
    SETDIJ:  cpu time    0.1039: real time    0.1042
    TRIAL :  cpu time   66.4828: real time   66.6533
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.8600: real time   76.0537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7512654E-07  (-0.1953684E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389321
  -exchange      EXHF   =        88.49900090
  -V(xc)+E(xc)   XCENC  =       114.20058468
  PAW double counting   =      3721.46469597    -3730.97632488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101694
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time    8.3065: real time    8.3270
    SETDIJ:  cpu time    0.1080: real time    0.1084
    TRIAL :  cpu time   66.3801: real time   66.7443
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9605
    --------------------------------------------
      LOOP:  cpu time   75.7558: real time   76.1432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2344223E-08  (-0.1760507E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389513
  -exchange      EXHF   =        88.49900095
  -V(xc)+E(xc)   XCENC  =       114.20057000
  PAW double counting   =      3721.46469334    -3730.97632225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100038
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time    8.3010: real time    8.3314
    SETDIJ:  cpu time    0.1267: real time    0.1270
    TRIAL :  cpu time   66.4128: real time   66.7645
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   75.8004: real time   76.1853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9361111E-07  (-0.2099381E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33395922
  -exchange      EXHF   =        88.49900289
  -V(xc)+E(xc)   XCENC  =       114.20061597
  PAW double counting   =      3721.46479503    -3730.97642411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098414
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300781 eV

  energy without entropy =      -94.63300781  energy(sigma->0) =      -94.63300781
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time    8.3104: real time    8.3309
    SETDIJ:  cpu time    0.1026: real time    0.1028
    TRIAL :  cpu time   66.6126: real time   66.7828
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9608
    --------------------------------------------
      LOOP:  cpu time   75.9864: real time   76.1798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6223490E-07  (-0.2108095E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387363
  -exchange      EXHF   =        88.49900041
  -V(xc)+E(xc)   XCENC  =       114.20056022
  PAW double counting   =      3721.46466245    -3730.97629133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101162
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time    8.3105: real time    8.3310
    SETDIJ:  cpu time    0.1075: real time    0.1078
    TRIAL :  cpu time   66.5324: real time   66.7527
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   75.9094: real time   76.1527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1182980E-07  (-0.1814135E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392666
  -exchange      EXHF   =        88.49900199
  -V(xc)+E(xc)   XCENC  =       114.20060079
  PAW double counting   =      3721.46474666    -3730.97637562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100066
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time    8.3097: real time    8.3301
    SETDIJ:  cpu time    0.1010: real time    0.1012
    TRIAL :  cpu time   66.0958: real time   66.6018
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   75.4680: real time   75.9971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3129571E-07  (-0.2093901E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390982
  -exchange      EXHF   =        88.49900141
  -V(xc)+E(xc)   XCENC  =       114.20058941
  PAW double counting   =      3721.46472352    -3730.97635247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100552
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time    8.3096: real time    8.3303
    SETDIJ:  cpu time    0.1000: real time    0.1002
    TRIAL :  cpu time   66.3904: real time   66.5610
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   75.7608: real time   75.9548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6428718E-07  (-0.1768033E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388445
  -exchange      EXHF   =        88.49900069
  -V(xc)+E(xc)   XCENC  =       114.20057167
  PAW double counting   =      3721.46468331    -3730.97631220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101242
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time    8.3093: real time    8.3300
    SETDIJ:  cpu time    0.1025: real time    0.1028
    TRIAL :  cpu time   66.3884: real time   66.5904
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   75.7623: real time   75.9876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9765290E-07  (-0.1981544E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394076
  -exchange      EXHF   =        88.49900232
  -V(xc)+E(xc)   XCENC  =       114.20060507
  PAW double counting   =      3721.46476721    -3730.97639618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099115
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time    8.2930: real time    8.3234
    SETDIJ:  cpu time    0.1101: real time    0.1103
    TRIAL :  cpu time   66.2461: real time   66.6198
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   75.6097: real time   76.0165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3663217E-07  (-0.2123425E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388771
  -exchange      EXHF   =        88.49900073
  -V(xc)+E(xc)   XCENC  =       114.20057708
  PAW double counting   =      3721.46467459    -3730.97630351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101465
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time    8.1728: real time    8.3360
    SETDIJ:  cpu time    0.0979: real time    0.0982
    TRIAL :  cpu time   66.6791: real time   66.8495
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   75.9102: real time   76.2466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7217750E-08  (-0.2136067E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390737
  -exchange      EXHF   =        88.49900138
  -V(xc)+E(xc)   XCENC  =       114.20058944
  PAW double counting   =      3721.46471492    -3730.97634386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100799
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time    8.3105: real time    8.3317
    SETDIJ:  cpu time    0.1062: real time    0.1065
    TRIAL :  cpu time   66.4022: real time   66.5935
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   75.7767: real time   75.9918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953584E-08  (-0.1785498E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390901
  -exchange      EXHF   =        88.49900133
  -V(xc)+E(xc)   XCENC  =       114.20058028
  PAW double counting   =      3721.46471060    -3730.97633955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099713
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time    8.3014: real time    8.3297
    SETDIJ:  cpu time    0.1103: real time    0.1106
    TRIAL :  cpu time   66.2524: real time   66.6205
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   75.6264: real time   76.0254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6990831E-08  (-0.1741294E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392097
  -exchange      EXHF   =        88.49900175
  -V(xc)+E(xc)   XCENC  =       114.20060106
  PAW double counting   =      3721.46473441    -3730.97636339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100633
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time    8.3026: real time    8.3331
    SETDIJ:  cpu time    0.1009: real time    0.1012
    TRIAL :  cpu time   66.4465: real time   66.7737
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.8121: real time   76.1724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5090533E-07  (-0.1616345E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389358
  -exchange      EXHF   =        88.49900088
  -V(xc)+E(xc)   XCENC  =       114.20058324
  PAW double counting   =      3721.46469387    -3730.97632278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101504
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300765 eV

  energy without entropy =      -94.63300765  energy(sigma->0) =      -94.63300765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time    8.3826: real time    8.4038
    SETDIJ:  cpu time    0.0282: real time    0.0282
    TRIAL :  cpu time   66.7024: real time   66.8860
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   76.0730: real time   76.2804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3724563E-07  (-0.1574453E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389041
  -exchange      EXHF   =        88.49900086
  -V(xc)+E(xc)   XCENC  =       114.20057270
  PAW double counting   =      3721.46468015    -3730.97630908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100761
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300762 eV

  energy without entropy =      -94.63300762  energy(sigma->0) =      -94.63300762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time    8.3010: real time    8.3294
    SETDIJ:  cpu time    0.1067: real time    0.1070
    TRIAL :  cpu time   66.1979: real time   66.5701
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.5674: real time   75.9707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159401E-06  (-0.2021206E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393904
  -exchange      EXHF   =        88.49900233
  -V(xc)+E(xc)   XCENC  =       114.20061090
  PAW double counting   =      3721.46475960    -3730.97638862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099867
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time    8.2979: real time    8.3293
    SETDIJ:  cpu time    0.1009: real time    0.1011
    TRIAL :  cpu time   66.2954: real time   66.6217
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9603
    --------------------------------------------
      LOOP:  cpu time   75.6561: real time   76.0166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9432597E-07  (-0.1800351E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386897
  -exchange      EXHF   =        88.49900020
  -V(xc)+E(xc)   XCENC  =       114.20055799
  PAW double counting   =      3721.46464608    -3730.97627495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101375
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time    8.3084: real time    8.3294
    SETDIJ:  cpu time    0.1008: real time    0.1012
    TRIAL :  cpu time   66.6813: real time   66.8577
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   76.0508: real time   76.2510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1706662E-06  (-0.1587054E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394647
  -exchange      EXHF   =        88.49900258
  -V(xc)+E(xc)   XCENC  =       114.20060601
  PAW double counting   =      3721.46477166    -3730.97640072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098665
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300781 eV

  energy without entropy =      -94.63300781  energy(sigma->0) =      -94.63300781
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time    8.3039: real time    8.3319
    SETDIJ:  cpu time    0.0964: real time    0.0968
    TRIAL :  cpu time   66.2572: real time   66.6208
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9520: real time    0.9640
    --------------------------------------------
      LOOP:  cpu time   75.6145: real time   76.0184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8406096E-07  (-0.1845233E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391026
  -exchange      EXHF   =        88.49900139
  -V(xc)+E(xc)   XCENC  =       114.20059269
  PAW double counting   =      3721.46471712    -3730.97634607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100836
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time    8.3094: real time    8.3300
    SETDIJ:  cpu time    0.1057: real time    0.1059
    TRIAL :  cpu time   66.3451: real time   66.6922
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9609
    --------------------------------------------
      LOOP:  cpu time   75.7189: real time   76.0895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5931270E-07  (-0.1829378E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386265
  -exchange      EXHF   =        88.49900009
  -V(xc)+E(xc)   XCENC  =       114.20056867
  PAW double counting   =      3721.46464119    -3730.97627004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46103069
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300767 eV

  energy without entropy =      -94.63300767  energy(sigma->0) =      -94.63300767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time    8.3112: real time    8.3328
    SETDIJ:  cpu time    0.1094: real time    0.1097
    TRIAL :  cpu time   66.5714: real time   66.7519
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9588
    --------------------------------------------
      LOOP:  cpu time   75.9513: real time   76.1561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1005546E-06  (-0.1782279E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391994
  -exchange      EXHF   =        88.49900183
  -V(xc)+E(xc)   XCENC  =       114.20059776
  PAW double counting   =      3721.46472749    -3730.97635645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100422
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300777 eV

  energy without entropy =      -94.63300777  energy(sigma->0) =      -94.63300777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time    8.4090: real time    8.4355
    SETDIJ:  cpu time    0.0079: real time    0.0079
    TRIAL :  cpu time   66.3695: real time   66.7386
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   75.7470: real time   76.1449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5321954E-07  (-0.1767839E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390694
  -exchange      EXHF   =        88.49900120
  -V(xc)+E(xc)   XCENC  =       114.20058212
  PAW double counting   =      3721.46471018    -3730.97633912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100092
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time    8.3006: real time    8.3291
    SETDIJ:  cpu time    0.1246: real time    0.1249
    TRIAL :  cpu time   66.4035: real time   66.7573
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   75.7916: real time   76.1765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1195076E-07  (-0.1511199E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391481
  -exchange      EXHF   =        88.49900161
  -V(xc)+E(xc)   XCENC  =       114.20059050
  PAW double counting   =      3721.46472442    -3730.97635340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100181
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time    8.3071: real time    8.3277
    SETDIJ:  cpu time    0.1078: real time    0.1081
    TRIAL :  cpu time   66.5722: real time   66.7429
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.9500: real time   76.1440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2826346E-07  (-0.1638917E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390934
  -exchange      EXHF   =        88.49900142
  -V(xc)+E(xc)   XCENC  =       114.20058534
  PAW double counting   =      3721.46471350    -3730.97634247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100196
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time    8.3060: real time    8.3266
    SETDIJ:  cpu time    0.1153: real time    0.1156
    TRIAL :  cpu time   66.4202: real time   66.6406
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   75.8019: real time   76.0455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4434605E-07  (-0.1770556E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390050
  -exchange      EXHF   =        88.49900108
  -V(xc)+E(xc)   XCENC  =       114.20058747
  PAW double counting   =      3721.46469659    -3730.97632555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101255
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time    8.1674: real time    8.3297
    SETDIJ:  cpu time    0.1072: real time    0.1075
    TRIAL :  cpu time   66.4280: real time   66.7912
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.6622: real time   76.1902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3567538E-07  (-0.1534277E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390593
  -exchange      EXHF   =        88.49900130
  -V(xc)+E(xc)   XCENC  =       114.20056787
  PAW double counting   =      3721.46471348    -3730.97634244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098779
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time    8.3107: real time    8.3314
    SETDIJ:  cpu time    0.1077: real time    0.1080
    TRIAL :  cpu time   66.3905: real time   66.5603
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9590: real time    0.9615
    --------------------------------------------
      LOOP:  cpu time   75.7717: real time   75.9650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6995151E-07  (-0.1448486E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396305
  -exchange      EXHF   =        88.49900305
  -V(xc)+E(xc)   XCENC  =       114.20061121
  PAW double counting   =      3721.46479838    -3730.97642750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097566
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300782 eV

  energy without entropy =      -94.63300782  energy(sigma->0) =      -94.63300782
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time    8.3057: real time    8.3260
    SETDIJ:  cpu time    0.1075: real time    0.1079
    TRIAL :  cpu time   66.5464: real time   66.7577
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.9216: real time   76.1561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6970367E-07  (-0.1753615E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390001
  -exchange      EXHF   =        88.49900113
  -V(xc)+E(xc)   XCENC  =       114.20059432
  PAW double counting   =      3721.46470330    -3730.97633223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102002
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time    8.3035: real time    8.3311
    SETDIJ:  cpu time    0.1052: real time    0.1054
    TRIAL :  cpu time   66.2334: real time   66.7389
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   75.6085: real time   76.1443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1119265E-06  (-0.1769763E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386161
  -exchange      EXHF   =        88.49899997
  -V(xc)+E(xc)   XCENC  =       114.20054820
  PAW double counting   =      3721.46464171    -3730.97627054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101112
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300763 eV

  energy without entropy =      -94.63300763  energy(sigma->0) =      -94.63300763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time    8.3100: real time    8.3306
    SETDIJ:  cpu time    0.1533: real time    0.1537
    TRIAL :  cpu time   66.5837: real time   66.7538
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   76.0084: real time   76.2020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1666353E-06  (-0.1525421E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396341
  -exchange      EXHF   =        88.49900307
  -V(xc)+E(xc)   XCENC  =       114.20063012
  PAW double counting   =      3721.46480438    -3730.97643345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099427
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300780 eV

  energy without entropy =      -94.63300780  energy(sigma->0) =      -94.63300780
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time    8.3079: real time    8.3283
    SETDIJ:  cpu time    0.1032: real time    0.1035
    TRIAL :  cpu time   66.4566: real time   66.6574
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   75.8282: real time   76.0519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1228223E-06  (-0.1470987E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386340
  -exchange      EXHF   =        88.49899996
  -V(xc)+E(xc)   XCENC  =       114.20055769
  PAW double counting   =      3721.46464337    -3730.97627219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101886
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time    8.2953: real time    8.3250
    SETDIJ:  cpu time    0.1092: real time    0.1095
    TRIAL :  cpu time   66.3942: real time   66.7565
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   75.7580: real time   76.1527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9064479E-08  (-0.1481201E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391345
  -exchange      EXHF   =        88.49900162
  -V(xc)+E(xc)   XCENC  =       114.20059607
  PAW double counting   =      3721.46471761    -3730.97634659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100870
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time    8.3006: real time    8.3311
    SETDIJ:  cpu time    0.1044: real time    0.1047
    TRIAL :  cpu time   66.2959: real time   66.6127
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9589: real time    0.9614
    --------------------------------------------
      LOOP:  cpu time   75.6646: real time   76.0146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1501576E-08  (-0.1751000E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391535
  -exchange      EXHF   =        88.49900156
  -V(xc)+E(xc)   XCENC  =       114.20058949
  PAW double counting   =      3721.46472575    -3730.97635475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100015
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time    8.3096: real time    8.3304
    SETDIJ:  cpu time    0.1041: real time    0.1043
    TRIAL :  cpu time   66.4638: real time   66.6570
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9584: real time    0.9609
    --------------------------------------------
      LOOP:  cpu time   75.8393: real time   76.0561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3328296E-08  (-0.1493386E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389697
  -exchange      EXHF   =        88.49900107
  -V(xc)+E(xc)   XCENC  =       114.20058301
  PAW double counting   =      3721.46468938    -3730.97631831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101162
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time    8.3048: real time    8.3345
    SETDIJ:  cpu time    0.1014: real time    0.1017
    TRIAL :  cpu time   66.5243: real time   66.8864
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9598
    --------------------------------------------
      LOOP:  cpu time   75.8896: real time   76.2840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2279648E-08  (-0.1515648E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391401
  -exchange      EXHF   =        88.49900153
  -V(xc)+E(xc)   XCENC  =       114.20058787
  PAW double counting   =      3721.46472167    -3730.97635061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099989
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time    8.3010: real time    8.3296
    SETDIJ:  cpu time    0.1067: real time    0.1069
    TRIAL :  cpu time   66.2931: real time   66.6292
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   75.6614: real time   76.0287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2837032E-07  (-0.1671139E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390786
  -exchange      EXHF   =        88.49900139
  -V(xc)+E(xc)   XCENC  =       114.20058384
  PAW double counting   =      3721.46470956    -3730.97633849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100191
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time    8.3177: real time    8.3383
    SETDIJ:  cpu time    0.0995: real time    0.0997
    TRIAL :  cpu time   66.6184: real time   66.7929
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9663
    --------------------------------------------
      LOOP:  cpu time   75.9945: real time   76.2016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407898E-08  (-0.1624130E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391807
  -exchange      EXHF   =        88.49900170
  -V(xc)+E(xc)   XCENC  =       114.20059611
  PAW double counting   =      3721.46472529    -3730.97635431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100421
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time    8.3087: real time    8.3292
    SETDIJ:  cpu time    0.1078: real time    0.1082
    TRIAL :  cpu time   66.4357: real time   66.8085
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.8099: real time   76.2060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6249184E-07  (-0.1453220E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389274
  -exchange      EXHF   =        88.49900095
  -V(xc)+E(xc)   XCENC  =       114.20058115
  PAW double counting   =      3721.46468503    -3730.97631400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101379
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300765 eV

  energy without entropy =      -94.63300765  energy(sigma->0) =      -94.63300765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time    8.2993: real time    8.3270
    SETDIJ:  cpu time    0.1099: real time    0.1103
    TRIAL :  cpu time   66.4119: real time   66.7429
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.7821: real time   76.1435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4509684E-07  (-0.1588696E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390468
  -exchange      EXHF   =        88.49900126
  -V(xc)+E(xc)   XCENC  =       114.20059461
  PAW double counting   =      3721.46470518    -3730.97633409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101573
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time    8.3060: real time    8.3266
    SETDIJ:  cpu time    0.1143: real time    0.1146
    TRIAL :  cpu time   66.3617: real time   66.5320
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   75.7409: real time   75.9344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3308514E-07  (-0.1576944E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388592
  -exchange      EXHF   =        88.49900069
  -V(xc)+E(xc)   XCENC  =       114.20057433
  PAW double counting   =      3721.46467629    -3730.97630516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101366
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300766 eV

  energy without entropy =      -94.63300766  energy(sigma->0) =      -94.63300766
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time    8.2989: real time    8.3231
    SETDIJ:  cpu time    0.1107: real time    0.1109
    TRIAL :  cpu time   66.3286: real time   66.6967
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   75.6975: real time   76.0924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4855792E-07  (-0.1398796E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391677
  -exchange      EXHF   =        88.49900169
  -V(xc)+E(xc)   XCENC  =       114.20059734
  PAW double counting   =      3721.46472470    -3730.97635367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100675
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time    8.3068: real time    8.3348
    SETDIJ:  cpu time    0.1006: real time    0.1008
    TRIAL :  cpu time   66.2545: real time   66.6040
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   75.6219: real time   76.0022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2974230E-07  (-0.1515355E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389776
  -exchange      EXHF   =        88.49900108
  -V(xc)+E(xc)   XCENC  =       114.20056140
  PAW double counting   =      3721.46469829    -3730.97632722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098922
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time    8.3061: real time    8.3268
    SETDIJ:  cpu time    0.1074: real time    0.1076
    TRIAL :  cpu time   66.5069: real time   66.6846
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.8818: real time   76.0829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9468749E-07  (-0.1559372E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396964
  -exchange      EXHF   =        88.49900325
  -V(xc)+E(xc)   XCENC  =       114.20063035
  PAW double counting   =      3721.46480810    -3730.97643718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098841
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time    8.3116: real time    8.3321
    SETDIJ:  cpu time    0.0997: real time    0.1000
    TRIAL :  cpu time   66.4212: real time   66.8027
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   75.7931: real time   76.1978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1624308E-06  (-0.1487504E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385181
  -exchange      EXHF   =        88.49899965
  -V(xc)+E(xc)   XCENC  =       114.20054232
  PAW double counting   =      3721.46462647    -3730.97625528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101474
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300761 eV

  energy without entropy =      -94.63300761  energy(sigma->0) =      -94.63300761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time    8.3027: real time    8.3325
    SETDIJ:  cpu time    0.1187: real time    0.1190
    TRIAL :  cpu time   66.2895: real time   66.6537
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9595
    --------------------------------------------
      LOOP:  cpu time   75.6722: real time   76.0690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1641602E-06  (-0.1455891E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33395466
  -exchange      EXHF   =        88.49900279
  -V(xc)+E(xc)   XCENC  =       114.20062451
  PAW double counting   =      3721.46478567    -3730.97641472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099714
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300778 eV

  energy without entropy =      -94.63300778  energy(sigma->0) =      -94.63300778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time    8.3091: real time    8.3295
    SETDIJ:  cpu time    0.1055: real time    0.1059
    TRIAL :  cpu time   66.3981: real time   66.5677
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   75.7753: real time   75.9682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1605931E-06  (-0.1436147E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385983
  -exchange      EXHF   =        88.49899994
  -V(xc)+E(xc)   XCENC  =       114.20056395
  PAW double counting   =      3721.46463263    -3730.97626150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102858
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300762 eV

  energy without entropy =      -94.63300762  energy(sigma->0) =      -94.63300762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time    8.3069: real time    8.3275
    SETDIJ:  cpu time    0.1024: real time    0.1026
    TRIAL :  cpu time   66.5027: real time   66.7232
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.8737: real time   76.1173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7632389E-07  (-0.1412413E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390728
  -exchange      EXHF   =        88.49900139
  -V(xc)+E(xc)   XCENC  =       114.20057630
  PAW double counting   =      3721.46470660    -3730.97633552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099494
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time    8.3063: real time    8.3269
    SETDIJ:  cpu time    0.1057: real time    0.1061
    TRIAL :  cpu time   66.2769: real time   66.8482
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9605
    --------------------------------------------
      LOOP:  cpu time   75.6502: real time   76.2447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7818426E-07  (-0.1402653E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33395603
  -exchange      EXHF   =        88.49900284
  -V(xc)+E(xc)   XCENC  =       114.20060155
  PAW double counting   =      3721.46478832    -3730.97641737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46097284
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300777 eV

  energy without entropy =      -94.63300777  energy(sigma->0) =      -94.63300777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time    8.3067: real time    8.3275
    SETDIJ:  cpu time    0.1171: real time    0.1174
    TRIAL :  cpu time   66.5233: real time   66.6954
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9574: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   75.9082: real time   76.1035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4771755E-07  (-0.1352042E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391950
  -exchange      EXHF   =        88.49900172
  -V(xc)+E(xc)   XCENC  =       114.20058584
  PAW double counting   =      3721.46473176    -3730.97636070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099261
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time    8.3082: real time    8.3291
    SETDIJ:  cpu time    0.1122: real time    0.1124
    TRIAL :  cpu time   66.5048: real time   66.7068
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.8853: real time   76.1110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8853931E-08  (-0.1383179E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391892
  -exchange      EXHF   =        88.49900168
  -V(xc)+E(xc)   XCENC  =       114.20058960
  PAW double counting   =      3721.46473619    -3730.97636517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099685
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time    8.2959: real time    8.3278
    SETDIJ:  cpu time    0.1090: real time    0.1092
    TRIAL :  cpu time   66.3132: real time   66.6819
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   75.6792: real time   76.0825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2358502E-07  (-0.1537982E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389518
  -exchange      EXHF   =        88.49900101
  -V(xc)+E(xc)   XCENC  =       114.20058202
  PAW double counting   =      3721.46469685    -3730.97632572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101242
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time    8.1759: real time    8.3388
    SETDIJ:  cpu time    0.0993: real time    0.0996
    TRIAL :  cpu time   66.3841: real time   66.5534
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   75.6200: real time   75.9549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3266177E-07  (-0.1585557E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392022
  -exchange      EXHF   =        88.49900172
  -V(xc)+E(xc)   XCENC  =       114.20059274
  PAW double counting   =      3721.46473215    -3730.97636113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099874
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time    8.3119: real time    8.3326
    SETDIJ:  cpu time    0.1105: real time    0.1108
    TRIAL :  cpu time   66.4449: real time   66.6360
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.8282: real time   76.0426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3445621E-07  (-0.1401737E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389987
  -exchange      EXHF   =        88.49900108
  -V(xc)+E(xc)   XCENC  =       114.20059746
  PAW double counting   =      3721.46470549    -3730.97633445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102316
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time    8.3072: real time    8.3350
    SETDIJ:  cpu time    0.1055: real time    0.1057
    TRIAL :  cpu time   66.2558: real time   66.6350
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   75.6299: real time   76.0398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5351649E-07  (-0.1289995E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386445
  -exchange      EXHF   =        88.49900008
  -V(xc)+E(xc)   XCENC  =       114.20055932
  PAW double counting   =      3721.46464702    -3730.97627583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101954
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time    8.3042: real time    8.3339
    SETDIJ:  cpu time    0.1136: real time    0.1138
    TRIAL :  cpu time   66.3159: real time   66.6316
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   75.6938: real time   76.0418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1083504E-06  (-0.1429959E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393013
  -exchange      EXHF   =        88.49900210
  -V(xc)+E(xc)   XCENC  =       114.20062094
  PAW double counting   =      3721.46474336    -3730.97637243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101735
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time    8.3986: real time    8.4196
    SETDIJ:  cpu time    0.0144: real time    0.0144
    TRIAL :  cpu time   66.4487: real time   66.6325
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   75.8223: real time   76.0295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1204025E-06  (-0.1293108E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386370
  -exchange      EXHF   =        88.49899998
  -V(xc)+E(xc)   XCENC  =       114.20054608
  PAW double counting   =      3721.46464186    -3730.97627070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100691
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300762 eV

  energy without entropy =      -94.63300762  energy(sigma->0) =      -94.63300762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time    8.2982: real time    8.3262
    SETDIJ:  cpu time    0.1114: real time    0.1116
    TRIAL :  cpu time   66.2939: real time   66.6657
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9579: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.6641: real time   76.0667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1359590E-06  (-0.1223371E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394966
  -exchange      EXHF   =        88.49900266
  -V(xc)+E(xc)   XCENC  =       114.20061314
  PAW double counting   =      3721.46477472    -3730.97640378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099061
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300776 eV

  energy without entropy =      -94.63300776  energy(sigma->0) =      -94.63300776
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time    8.3071: real time    8.3379
    SETDIJ:  cpu time    0.1016: real time    0.1018
    TRIAL :  cpu time   66.4559: real time   66.7879
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   75.8241: real time   76.1896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5725133E-07  (-0.1404132E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390830
  -exchange      EXHF   =        88.49900139
  -V(xc)+E(xc)   XCENC  =       114.20058981
  PAW double counting   =      3721.46471350    -3730.97634243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100744
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time    8.3087: real time    8.3293
    SETDIJ:  cpu time    0.1055: real time    0.1057
    TRIAL :  cpu time   66.5889: real time   66.7634
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9608
    --------------------------------------------
      LOOP:  cpu time   75.9653: real time   76.1629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4850108E-07  (-0.1176391E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387872
  -exchange      EXHF   =        88.49900049
  -V(xc)+E(xc)   XCENC  =       114.20056709
  PAW double counting   =      3721.46466717    -3730.97629606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101338
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300766 eV

  energy without entropy =      -94.63300766  energy(sigma->0) =      -94.63300766
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time    8.3052: real time    8.3332
    SETDIJ:  cpu time    0.1091: real time    0.1094
    TRIAL :  cpu time   66.2321: real time   66.5917
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9524: real time    0.9638
    --------------------------------------------
      LOOP:  cpu time   75.6021: real time   76.0013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7774042E-07  (-0.1343775E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393201
  -exchange      EXHF   =        88.49900214
  -V(xc)+E(xc)   XCENC  =       114.20059614
  PAW double counting   =      3721.46474691    -3730.97637597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099070
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time    8.3108: real time    8.3312
    SETDIJ:  cpu time    0.0982: real time    0.0984
    TRIAL :  cpu time   66.4444: real time   66.7885
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.8125: real time   76.1796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1023363E-07  (-0.1397834E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391984
  -exchange      EXHF   =        88.49900172
  -V(xc)+E(xc)   XCENC  =       114.20060606
  PAW double counting   =      3721.46473094    -3730.97635995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101242
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time    8.3062: real time    8.3268
    SETDIJ:  cpu time    0.1122: real time    0.1124
    TRIAL :  cpu time   66.5415: real time   66.7122
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   75.9192: real time   76.1132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9316636E-07  (-0.1206520E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386194
  -exchange      EXHF   =        88.49899996
  -V(xc)+E(xc)   XCENC  =       114.20055649
  PAW double counting   =      3721.46464255    -3730.97627136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101909
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300763 eV

  energy without entropy =      -94.63300763  energy(sigma->0) =      -94.63300763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time    8.3738: real time    8.3992
    SETDIJ:  cpu time    0.0480: real time    0.0481
    TRIAL :  cpu time   66.3359: real time   66.7011
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.7207: real time   76.1136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1127733E-06  (-0.1136474E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393548
  -exchange      EXHF   =        88.49900225
  -V(xc)+E(xc)   XCENC  =       114.20061373
  PAW double counting   =      3721.46475462    -3730.97638363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100500
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time    8.3019: real time    8.3324
    SETDIJ:  cpu time    0.1306: real time    0.1309
    TRIAL :  cpu time   66.5307: real time   66.8999
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   75.9228: real time   76.3251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8784991E-07  (-0.1255073E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387594
  -exchange      EXHF   =        88.49900034
  -V(xc)+E(xc)   XCENC  =       114.20055906
  PAW double counting   =      3721.46466257    -3730.97629147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100799
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300765 eV

  energy without entropy =      -94.63300765  energy(sigma->0) =      -94.63300765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 399)  ---------------------------------------


    POTLOK:  cpu time    8.3152: real time    8.3359
    SETDIJ:  cpu time    0.1021: real time    0.1024
    TRIAL :  cpu time   66.3014: real time   66.4715
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9586: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   75.6810: real time   75.8747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9352289E-07  (-0.1147887E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394055
  -exchange      EXHF   =        88.49900239
  -V(xc)+E(xc)   XCENC  =       114.20061415
  PAW double counting   =      3721.46476016    -3730.97638924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100042
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 400)  ---------------------------------------


    POTLOK:  cpu time    8.3158: real time    8.3364
    SETDIJ:  cpu time    0.1077: real time    0.1080
    TRIAL :  cpu time   66.4191: real time   66.6394
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   75.8036: real time   76.0472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1030326E-06  (-0.1273335E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387770
  -exchange      EXHF   =        88.49900049
  -V(xc)+E(xc)   XCENC  =       114.20055960
  PAW double counting   =      3721.46466316    -3730.97629204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100692
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 401)  ---------------------------------------


    POTLOK:  cpu time    8.1697: real time    8.3319
    SETDIJ:  cpu time    0.1129: real time    0.1132
    TRIAL :  cpu time   66.3051: real time   66.6711
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   75.5479: real time   76.0790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1069743E-06  (-0.1276208E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394372
  -exchange      EXHF   =        88.49900252
  -V(xc)+E(xc)   XCENC  =       114.20060299
  PAW double counting   =      3721.46476494    -3730.97639400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098625
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300775 eV

  energy without entropy =      -94.63300775  energy(sigma->0) =      -94.63300775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 402)  ---------------------------------------


    POTLOK:  cpu time    8.3198: real time    8.3404
    SETDIJ:  cpu time    0.1078: real time    0.1080
    TRIAL :  cpu time   66.4426: real time   66.6124
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9601: real time    0.9626
    --------------------------------------------
      LOOP:  cpu time   75.8340: real time   76.0272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4791673E-07  (-0.1474777E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390937
  -exchange      EXHF   =        88.49900146
  -V(xc)+E(xc)   XCENC  =       114.20060094
  PAW double counting   =      3721.46471029    -3730.97633926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101753
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 403)  ---------------------------------------


    POTLOK:  cpu time    8.3113: real time    8.3318
    SETDIJ:  cpu time    0.1068: real time    0.1071
    TRIAL :  cpu time   66.6912: real time   66.9008
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9612
    --------------------------------------------
      LOOP:  cpu time   76.0702: real time   76.3029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9147880E-07  (-0.1475874E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385716
  -exchange      EXHF   =        88.49899983
  -V(xc)+E(xc)   XCENC  =       114.20054232
  PAW double counting   =      3721.46462962    -3730.97625846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100952
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300761 eV

  energy without entropy =      -94.63300761  energy(sigma->0) =      -94.63300761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 404)  ---------------------------------------


    POTLOK:  cpu time    8.3102: real time    8.3379
    SETDIJ:  cpu time    0.1074: real time    0.1077
    TRIAL :  cpu time   66.3866: real time   66.9000
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   75.7735: real time   76.3173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1844410E-06  (-0.1254187E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33396812
  -exchange      EXHF   =        88.49900324
  -V(xc)+E(xc)   XCENC  =       114.20063944
  PAW double counting   =      3721.46480770    -3730.97643682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099900
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300780 eV

  energy without entropy =      -94.63300780  energy(sigma->0) =      -94.63300780
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 405)  ---------------------------------------


    POTLOK:  cpu time    8.3171: real time    8.3376
    SETDIJ:  cpu time    0.1356: real time    0.1360
    TRIAL :  cpu time   66.6047: real time   66.7757
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9590: real time    0.9615
    --------------------------------------------
      LOOP:  cpu time   76.0209: real time   76.2153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1885519E-06  (-0.1284654E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385305
  -exchange      EXHF   =        88.49899970
  -V(xc)+E(xc)   XCENC  =       114.20054594
  PAW double counting   =      3721.46462856    -3730.97625738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101713
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300761 eV

  energy without entropy =      -94.63300761  energy(sigma->0) =      -94.63300761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 406)  ---------------------------------------


    POTLOK:  cpu time    8.3149: real time    8.3354
    SETDIJ:  cpu time    0.1049: real time    0.1052
    TRIAL :  cpu time   66.4811: real time   66.6835
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9590: real time    0.9615
    --------------------------------------------
      LOOP:  cpu time   75.8623: real time   76.0879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1275234E-06  (-0.1146773E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393099
  -exchange      EXHF   =        88.49900208
  -V(xc)+E(xc)   XCENC  =       114.20060318
  PAW double counting   =      3721.46475041    -3730.97637944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099873
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 407)  ---------------------------------------


    POTLOK:  cpu time    8.3066: real time    8.3368
    SETDIJ:  cpu time    0.1030: real time    0.1032
    TRIAL :  cpu time   66.3293: real time   66.6904
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.6997: real time   76.0938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3541754E-07  (-0.1080663E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390676
  -exchange      EXHF   =        88.49900135
  -V(xc)+E(xc)   XCENC  =       114.20059671
  PAW double counting   =      3721.46470834    -3730.97633727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101583
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 408)  ---------------------------------------


    POTLOK:  cpu time    8.3051: real time    8.3341
    SETDIJ:  cpu time    0.1013: real time    0.1016
    TRIAL :  cpu time   66.4104: real time   66.7318
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.7791: real time   76.1320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6494884E-07  (-0.1393435E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387108
  -exchange      EXHF   =        88.49900023
  -V(xc)+E(xc)   XCENC  =       114.20056276
  PAW double counting   =      3721.46464879    -3730.97627766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101643
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 409)  ---------------------------------------


    POTLOK:  cpu time    8.3101: real time    8.3319
    SETDIJ:  cpu time    0.0982: real time    0.0985
    TRIAL :  cpu time   66.4103: real time   66.6115
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9598
    --------------------------------------------
      LOOP:  cpu time   75.7794: real time   76.0054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053704E-06  (-0.1216220E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393958
  -exchange      EXHF   =        88.49900238
  -V(xc)+E(xc)   XCENC  =       114.20059926
  PAW double counting   =      3721.46475773    -3730.97638675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46098655
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 410)  ---------------------------------------


    POTLOK:  cpu time    8.3073: real time    8.3386
    SETDIJ:  cpu time    0.0968: real time    0.0970
    TRIAL :  cpu time   66.2882: real time   66.7029
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9595
    --------------------------------------------
      LOOP:  cpu time   75.6536: real time   76.1026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2940169E-07  (-0.1215441E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391600
  -exchange      EXHF   =        88.49900169
  -V(xc)+E(xc)   XCENC  =       114.20059181
  PAW double counting   =      3721.46472483    -3730.97635382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100199
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 411)  ---------------------------------------


    POTLOK:  cpu time    8.3107: real time    8.3403
    SETDIJ:  cpu time    0.0918: real time    0.0920
    TRIAL :  cpu time   66.4856: real time   66.8272
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   75.8488: real time   76.2228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2117213E-07  (-0.1192914E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389986
  -exchange      EXHF   =        88.49900114
  -V(xc)+E(xc)   XCENC  =       114.20056788
  PAW double counting   =      3721.46469790    -3730.97632682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099369
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 412)  ---------------------------------------


    POTLOK:  cpu time    8.3154: real time    8.3371
    SETDIJ:  cpu time    0.1005: real time    0.1008
    TRIAL :  cpu time   66.5623: real time   66.7460
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9492: real time    0.9612
    --------------------------------------------
      LOOP:  cpu time   75.9322: real time   76.1497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5084257E-07  (-0.1311043E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33393776
  -exchange      EXHF   =        88.49900231
  -V(xc)+E(xc)   XCENC  =       114.20062189
  PAW double counting   =      3721.46475828    -3730.97638730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101092
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 413)  ---------------------------------------


    POTLOK:  cpu time    8.3108: real time    8.3333
    SETDIJ:  cpu time    0.1038: real time    0.1040
    TRIAL :  cpu time   66.4233: real time   66.8037
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   75.7967: real time   76.2027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1087237E-06  (-0.1099204E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386226
  -exchange      EXHF   =        88.49899993
  -V(xc)+E(xc)   XCENC  =       114.20054798
  PAW double counting   =      3721.46464460    -3730.97627341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101023
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300763 eV

  energy without entropy =      -94.63300763  energy(sigma->0) =      -94.63300763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 414)  ---------------------------------------


    POTLOK:  cpu time    8.3051: real time    8.3345
    SETDIJ:  cpu time    0.0977: real time    0.0980
    TRIAL :  cpu time   66.2625: real time   66.6132
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   75.6264: real time   76.0096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1034450E-06  (-0.1199630E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392606
  -exchange      EXHF   =        88.49900193
  -V(xc)+E(xc)   XCENC  =       114.20060503
  PAW double counting   =      3721.46474155    -3730.97637054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100541
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 415)  ---------------------------------------


    POTLOK:  cpu time    8.3144: real time    8.3363
    SETDIJ:  cpu time    0.0975: real time    0.0978
    TRIAL :  cpu time   66.5680: real time   66.7478
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   75.9389: real time   76.1436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3389323E-07  (-0.1444388E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391099
  -exchange      EXHF   =        88.49900148
  -V(xc)+E(xc)   XCENC  =       114.20060180
  PAW double counting   =      3721.46471448    -3730.97634345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101678
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 416)  ---------------------------------------


    POTLOK:  cpu time    8.3897: real time    8.4163
    SETDIJ:  cpu time    0.0204: real time    0.0204
    TRIAL :  cpu time   66.4273: real time   66.8170
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9605
    --------------------------------------------
      LOOP:  cpu time   75.7987: real time   76.2177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6650271E-07  (-0.1269587E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33386710
  -exchange      EXHF   =        88.49900013
  -V(xc)+E(xc)   XCENC  =       114.20055295
  PAW double counting   =      3721.46464931    -3730.97627816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101053
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300764 eV

  energy without entropy =      -94.63300764  energy(sigma->0) =      -94.63300764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 417)  ---------------------------------------


    POTLOK:  cpu time    8.2972: real time    8.3264
    SETDIJ:  cpu time    0.1073: real time    0.1076
    TRIAL :  cpu time   66.2861: real time   66.6414
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.6500: real time   76.0376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071103E-06  (-0.1180949E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33394114
  -exchange      EXHF   =        88.49900247
  -V(xc)+E(xc)   XCENC  =       114.20061086
  PAW double counting   =      3721.46476365    -3730.97639273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099662
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300774 eV

  energy without entropy =      -94.63300774  energy(sigma->0) =      -94.63300774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 418)  ---------------------------------------


    POTLOK:  cpu time    8.3033: real time    8.3252
    SETDIJ:  cpu time    0.1089: real time    0.1091
    TRIAL :  cpu time   66.5442: real time   66.7239
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.9159: real time   76.1203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4612639E-07  (-0.1021681E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390718
  -exchange      EXHF   =        88.49900134
  -V(xc)+E(xc)   XCENC  =       114.20057775
  PAW double counting   =      3721.46470988    -3730.97633883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099642
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 419)  ---------------------------------------


    POTLOK:  cpu time    8.3106: real time    8.3330
    SETDIJ:  cpu time    0.1015: real time    0.1017
    TRIAL :  cpu time   66.3315: real time   66.7193
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   75.7049: real time   76.1184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1629360E-07  (-0.1096341E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391541
  -exchange      EXHF   =        88.49900160
  -V(xc)+E(xc)   XCENC  =       114.20058835
  PAW double counting   =      3721.46472273    -3730.97635170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099904
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 420)  ---------------------------------------


    POTLOK:  cpu time    8.2959: real time    8.3268
    SETDIJ:  cpu time    0.1101: real time    0.1104
    TRIAL :  cpu time   66.6054: real time   66.9785
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   75.9712: real time   76.3781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6060873E-08  (-0.1083114E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390960
  -exchange      EXHF   =        88.49900147
  -V(xc)+E(xc)   XCENC  =       114.20058521
  PAW double counting   =      3721.46471733    -3730.97634626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100161
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 421)  ---------------------------------------


    POTLOK:  cpu time    8.3048: real time    8.3265
    SETDIJ:  cpu time    0.1075: real time    0.1078
    TRIAL :  cpu time   66.5784: real time   66.7581
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   75.9520: real time   76.1562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8642473E-08  (-0.1129558E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391649
  -exchange      EXHF   =        88.49900170
  -V(xc)+E(xc)   XCENC  =       114.20058732
  PAW double counting   =      3721.46473032    -3730.97635931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099701
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 422)  ---------------------------------------


    POTLOK:  cpu time    8.3125: real time    8.3344
    SETDIJ:  cpu time    0.1079: real time    0.1082
    TRIAL :  cpu time   66.5442: real time   66.7712
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9608
    --------------------------------------------
      LOOP:  cpu time   75.9269: real time   76.1786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6093615E-10  (-0.1065689E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391300
  -exchange      EXHF   =        88.49900151
  -V(xc)+E(xc)   XCENC  =       114.20058902
  PAW double counting   =      3721.46472507    -3730.97635406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100201
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 423)  ---------------------------------------


    POTLOK:  cpu time    8.2930: real time    8.4640
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.2113: real time   66.5802
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9584: real time    0.9612
    --------------------------------------------
      LOOP:  cpu time   75.4689: real time   76.0116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1110993E-07  (-0.1155770E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390416
  -exchange      EXHF   =        88.49900118
  -V(xc)+E(xc)   XCENC  =       114.20060195
  PAW double counting   =      3721.46470988    -3730.97633882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102349
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 424)  ---------------------------------------


    POTLOK:  cpu time    8.3070: real time    8.3286
    SETDIJ:  cpu time    0.1407: real time    0.1411
    TRIAL :  cpu time   66.3520: real time   66.5316
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9584: real time    0.9611
    --------------------------------------------
      LOOP:  cpu time   75.7609: real time   75.9651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5513493E-07  (-0.1009426E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387139
  -exchange      EXHF   =        88.49900028
  -V(xc)+E(xc)   XCENC  =       114.20057501
  PAW double counting   =      3721.46465575    -3730.97628459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102847
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300765 eV

  energy without entropy =      -94.63300765  energy(sigma->0) =      -94.63300765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 425)  ---------------------------------------


    POTLOK:  cpu time    8.3092: real time    8.3310
    SETDIJ:  cpu time    0.1091: real time    0.1094
    TRIAL :  cpu time   66.4701: real time   66.6798
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9495: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   75.8408: real time   76.0848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2294519E-07  (-0.9790495E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389087
  -exchange      EXHF   =        88.49900083
  -V(xc)+E(xc)   XCENC  =       114.20058068
  PAW double counting   =      3721.46468236    -3730.97631124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101520
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300767 eV

  energy without entropy =      -94.63300767  energy(sigma->0) =      -94.63300767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 426)  ---------------------------------------


    POTLOK:  cpu time    8.3066: real time    8.3282
    SETDIJ:  cpu time    0.1115: real time    0.1118
    TRIAL :  cpu time   66.2345: real time   66.6236
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.6117: real time   76.0254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3613059E-07  (-0.8904458E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391379
  -exchange      EXHF   =        88.49900156
  -V(xc)+E(xc)   XCENC  =       114.20059102
  PAW double counting   =      3721.46471496    -3730.97634395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100328
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 427)  ---------------------------------------


    POTLOK:  cpu time    8.1724: real time    8.3361
    SETDIJ:  cpu time    0.0962: real time    0.0964
    TRIAL :  cpu time   66.4905: real time   66.6708
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.7183: real time   76.0651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8886218E-08  (-0.1086530E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391993
  -exchange      EXHF   =        88.49900172
  -V(xc)+E(xc)   XCENC  =       114.20059486
  PAW double counting   =      3721.46472452    -3730.97635351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100114
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 428)  ---------------------------------------


    POTLOK:  cpu time    8.3122: real time    8.3340
    SETDIJ:  cpu time    0.0978: real time    0.0980
    TRIAL :  cpu time   66.4371: real time   66.6391
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9598
    --------------------------------------------
      LOOP:  cpu time   75.8077: real time   76.0344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3920195E-07  (-0.1103242E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389323
  -exchange      EXHF   =        88.49900091
  -V(xc)+E(xc)   XCENC  =       114.20057947
  PAW double counting   =      3721.46468440    -3730.97631328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101171
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 429)  ---------------------------------------


    POTLOK:  cpu time    8.3075: real time    8.3365
    SETDIJ:  cpu time    0.0996: real time    0.0998
    TRIAL :  cpu time   66.5196: real time   66.8461
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9581: real time    0.9609
    --------------------------------------------
      LOOP:  cpu time   75.8878: real time   76.2462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2786555E-07  (-0.1029836E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390835
  -exchange      EXHF   =        88.49900138
  -V(xc)+E(xc)   XCENC  =       114.20059316
  PAW double counting   =      3721.46470822    -3730.97633715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101074
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 430)  ---------------------------------------


    POTLOK:  cpu time    8.3185: real time    8.3401
    SETDIJ:  cpu time    0.0971: real time    0.0974
    TRIAL :  cpu time   66.4574: real time   66.6841
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9413: real time    1.1032
    --------------------------------------------
      LOOP:  cpu time   75.8157: real time   76.2262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2773277E-07  (-0.9993545E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33389431
  -exchange      EXHF   =        88.49900095
  -V(xc)+E(xc)   XCENC  =       114.20057769
  PAW double counting   =      3721.46468541    -3730.97631433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100884
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 431)  ---------------------------------------


    POTLOK:  cpu time    8.3166: real time    8.3383
    SETDIJ:  cpu time    0.1153: real time    0.1156
    TRIAL :  cpu time   66.3587: real time   66.7306
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   75.7472: real time   76.1438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4210688E-07  (-0.9487753E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392223
  -exchange      EXHF   =        88.49900189
  -V(xc)+E(xc)   XCENC  =       114.20061078
  PAW double counting   =      3721.46472874    -3730.97635775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101490
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 432)  ---------------------------------------


    POTLOK:  cpu time    8.3114: real time    8.3331
    SETDIJ:  cpu time    0.1118: real time    0.1120
    TRIAL :  cpu time   66.4276: real time   66.6068
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   75.8119: real time   76.0158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8876805E-07  (-0.9814520E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33385530
  -exchange      EXHF   =        88.49899970
  -V(xc)+E(xc)   XCENC  =       114.20055866
  PAW double counting   =      3721.46462368    -3730.97625251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102762
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300763 eV

  energy without entropy =      -94.63300763  energy(sigma->0) =      -94.63300763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 433)  ---------------------------------------


    POTLOK:  cpu time    8.3190: real time    8.3408
    SETDIJ:  cpu time    0.0982: real time    0.0984
    TRIAL :  cpu time   66.2877: real time   66.5094
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   75.6626: real time   75.9087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8449206E-07  (-0.9868294E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392360
  -exchange      EXHF   =        88.49900185
  -V(xc)+E(xc)   XCENC  =       114.20059214
  PAW double counting   =      3721.46472728    -3730.97635629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099486
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 434)  ---------------------------------------


    POTLOK:  cpu time    8.3011: real time    8.3313
    SETDIJ:  cpu time    0.1082: real time    0.1085
    TRIAL :  cpu time   66.3872: real time   66.5949
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   75.7569: real time   75.9974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7282324E-08  (-0.1022332E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392968
  -exchange      EXHF   =        88.49900209
  -V(xc)+E(xc)   XCENC  =       114.20060292
  PAW double counting   =      3721.46473711    -3730.97636611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099982
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 435)  ---------------------------------------


    POTLOK:  cpu time    8.3031: real time    8.3325
    SETDIJ:  cpu time    0.1074: real time    0.1077
    TRIAL :  cpu time   66.1192: real time   66.5630
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9486: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   75.4818: real time   75.9676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5740003E-07  (-0.9270663E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388455
  -exchange      EXHF   =        88.49900063
  -V(xc)+E(xc)   XCENC  =       114.20057363
  PAW double counting   =      3721.46467327    -3730.97630219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101423
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300767 eV

  energy without entropy =      -94.63300767  energy(sigma->0) =      -94.63300767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 436)  ---------------------------------------


    POTLOK:  cpu time    8.3134: real time    8.3351
    SETDIJ:  cpu time    0.1017: real time    0.1020
    TRIAL :  cpu time   66.1245: real time   66.5365
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   75.4990: real time   75.9354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3040986E-07  (-0.1014257E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391054
  -exchange      EXHF   =        88.49900148
  -V(xc)+E(xc)   XCENC  =       114.20059984
  PAW double counting   =      3721.46471210    -3730.97634103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101531
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 437)  ---------------------------------------


    POTLOK:  cpu time    8.3145: real time    8.3361
    SETDIJ:  cpu time    0.1043: real time    0.1046
    TRIAL :  cpu time   66.3557: real time   66.5347
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9578: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   75.7357: real time   75.9392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3654941E-07  (-0.1100214E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388326
  -exchange      EXHF   =        88.49900065
  -V(xc)+E(xc)   XCENC  =       114.20058502
  PAW double counting   =      3721.46467024    -3730.97629913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102693
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300766 eV

  energy without entropy =      -94.63300766  energy(sigma->0) =      -94.63300766
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 438)  ---------------------------------------


    POTLOK:  cpu time    8.4556: real time    8.4822
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.2266: real time   66.6069
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9581: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   75.6476: real time   76.0571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4846243E-08  (-0.1017197E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388030
  -exchange      EXHF   =        88.49900053
  -V(xc)+E(xc)   XCENC  =       114.20056813
  PAW double counting   =      3721.46466175    -3730.97629060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101293
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300765 eV

  energy without entropy =      -94.63300765  energy(sigma->0) =      -94.63300765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 439)  ---------------------------------------


    POTLOK:  cpu time    8.3127: real time    8.3429
    SETDIJ:  cpu time    0.1007: real time    0.1009
    TRIAL :  cpu time   66.1503: real time   66.5561
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   75.5240: real time   75.9627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6831215E-07  (-0.1017303E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392681
  -exchange      EXHF   =        88.49900193
  -V(xc)+E(xc)   XCENC  =       114.20060197
  PAW double counting   =      3721.46473386    -3730.97636288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100156
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300772 eV

  energy without entropy =      -94.63300772  energy(sigma->0) =      -94.63300772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 440)  ---------------------------------------


    POTLOK:  cpu time    8.3078: real time    8.3296
    SETDIJ:  cpu time    0.1111: real time    0.1113
    TRIAL :  cpu time   66.6642: real time   66.9378
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   76.0431: real time   76.3410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2437037E-07  (-0.9950796E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390693
  -exchange      EXHF   =        88.49900134
  -V(xc)+E(xc)   XCENC  =       114.20058257
  PAW double counting   =      3721.46470595    -3730.97633487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100152
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 441)  ---------------------------------------


    POTLOK:  cpu time    8.3112: real time    8.3330
    SETDIJ:  cpu time    0.1082: real time    0.1084
    TRIAL :  cpu time   66.2797: real time   66.6027
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   75.6579: real time   76.0057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1070748E-07  (-0.1094963E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33391385
  -exchange      EXHF   =        88.49900156
  -V(xc)+E(xc)   XCENC  =       114.20059145
  PAW double counting   =      3721.46471849    -3730.97634747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100365
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 442)  ---------------------------------------


    POTLOK:  cpu time    8.1777: real time    8.3413
    SETDIJ:  cpu time    0.0992: real time    0.0994
    TRIAL :  cpu time   66.0837: real time   66.6113
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   75.3197: real time   76.0138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2764045E-07  (-0.9733104E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390018
  -exchange      EXHF   =        88.49900115
  -V(xc)+E(xc)   XCENC  =       114.20058210
  PAW double counting   =      3721.46469620    -3730.97632516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100757
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 443)  ---------------------------------------


    POTLOK:  cpu time    8.3134: real time    8.3352
    SETDIJ:  cpu time    0.1137: real time    0.1140
    TRIAL :  cpu time   66.4395: real time   66.7086
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   75.8261: real time   76.1199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2302750E-07  (-0.8709907E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390817
  -exchange      EXHF   =        88.49900136
  -V(xc)+E(xc)   XCENC  =       114.20059955
  PAW double counting   =      3721.46470999    -3730.97633894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101724
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 444)  ---------------------------------------


    POTLOK:  cpu time    8.3154: real time    8.3371
    SETDIJ:  cpu time    0.1038: real time    0.1040
    TRIAL :  cpu time   66.2561: real time   66.5645
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   75.6349: real time   75.9680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4413369E-07  (-0.8088357E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33388563
  -exchange      EXHF   =        88.49900073
  -V(xc)+E(xc)   XCENC  =       114.20057277
  PAW double counting   =      3721.46467369    -3730.97630255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101244
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300766 eV

  energy without entropy =      -94.63300766  energy(sigma->0) =      -94.63300766
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 445)  ---------------------------------------


    POTLOK:  cpu time    8.3050: real time    8.3337
    SETDIJ:  cpu time    0.1094: real time    0.1097
    TRIAL :  cpu time   66.2200: real time   66.8405
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9620: real time    0.9647
    --------------------------------------------
      LOOP:  cpu time   75.6005: real time   76.2527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3197329E-07  (-0.9268916E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390437
  -exchange      EXHF   =        88.49900123
  -V(xc)+E(xc)   XCENC  =       114.20060315
  PAW double counting   =      3721.46470200    -3730.97633094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46102452
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 446)  ---------------------------------------


    POTLOK:  cpu time    8.2957: real time    8.3944
    SETDIJ:  cpu time    0.0463: real time    0.0464
    TRIAL :  cpu time   66.4022: real time   66.6690
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9590: real time    0.9618
    --------------------------------------------
      LOOP:  cpu time   75.7070: real time   76.0753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3660261E-07  (-0.9338514E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33387583
  -exchange      EXHF   =        88.49900036
  -V(xc)+E(xc)   XCENC  =       114.20056172
  PAW double counting   =      3721.46465626    -3730.97628515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101078
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300766 eV

  energy without entropy =      -94.63300766  energy(sigma->0) =      -94.63300766
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 447)  ---------------------------------------


    POTLOK:  cpu time    8.3119: real time    8.3335
    SETDIJ:  cpu time    0.1084: real time    0.1087
    TRIAL :  cpu time   66.4173: real time   66.7238
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9581: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   75.7980: real time   76.1289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7257449E-07  (-0.8678181E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392774
  -exchange      EXHF   =        88.49900201
  -V(xc)+E(xc)   XCENC  =       114.20059959
  PAW double counting   =      3721.46473693    -3730.97636593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099835
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300773 eV

  energy without entropy =      -94.63300773  energy(sigma->0) =      -94.63300773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 448)  ---------------------------------------


    POTLOK:  cpu time    8.2994: real time    8.3307
    SETDIJ:  cpu time    0.1105: real time    0.1108
    TRIAL :  cpu time   66.1766: real time   66.6348
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   75.5459: real time   76.0382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2024581E-07  (-0.8674156E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33392051
  -exchange      EXHF   =        88.49900175
  -V(xc)+E(xc)   XCENC  =       114.20059305
  PAW double counting   =      3721.46472201    -3730.97635097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46099880
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300771 eV

  energy without entropy =      -94.63300771  energy(sigma->0) =      -94.63300771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 449)  ---------------------------------------


    POTLOK:  cpu time    8.3031: real time    8.3333
    SETDIJ:  cpu time    0.1112: real time    0.1115
    TRIAL :  cpu time   66.0995: real time   66.5172
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   75.4733: real time   75.9240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2734714E-07  (-0.9106522E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390020
  -exchange      EXHF   =        88.49900112
  -V(xc)+E(xc)   XCENC  =       114.20057878
  PAW double counting   =      3721.46469267    -3730.97632162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46100419
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300768 eV

  energy without entropy =      -94.63300768  energy(sigma->0) =      -94.63300768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 450)  ---------------------------------------


    POTLOK:  cpu time    8.2574: real time    8.3324
    SETDIJ:  cpu time    0.1139: real time    0.1141
    TRIAL :  cpu time   66.5330: real time   66.7592
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9588
    --------------------------------------------
      LOOP:  cpu time   75.8642: real time   76.1684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1776061E-07  (-0.9799801E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390778
  -exchange      EXHF   =        88.49900137
  -V(xc)+E(xc)   XCENC  =       114.20059256
  PAW double counting   =      3721.46470961    -3730.97633855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101066
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300770 eV

  energy without entropy =      -94.63300770  energy(sigma->0) =      -94.63300770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 451)  ---------------------------------------


    POTLOK:  cpu time    8.3080: real time    8.3391
    SETDIJ:  cpu time    0.1002: real time    0.1005
    TRIAL :  cpu time   66.2213: real time   66.5993
    CORREC:  cpu time    0.0001: real time    0.0001
    EDDIAG:  cpu time   63.6972: real time   64.0346
    CHARGE:  cpu time    0.9570: real time    0.9595
    --------------------------------------------
      LOOP:  cpu time  139.2877: real time  140.0369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9238192E-08  (-0.8728476E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.45855177
  -Hartree energ DENC   =     -3575.33390007
  -exchange      EXHF   =        88.49900131
  -V(xc)+E(xc)   XCENC  =       114.20058494
  PAW double counting   =      3721.46469658    -3730.97632551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46101052
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63300769 eV

  energy without entropy =      -94.63300769  energy(sigma->0) =      -94.63300769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.0729


 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 -57.0118       2 -57.0054       3 -57.0028       4 -56.9989       5 -41.2431
       6 -41.2817       7 -41.2771       8 -41.2743       9 -69.8334      10 -69.8266
      11 -69.8240      12 -69.8176
 
 
 
 E-fermi : -10.1326     XC(G=0):  -0.1186     alpha+bet : -0.0564


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6103      2.00000
      2     -25.5854      2.00000
      3     -25.5795      2.00000
      4     -25.5541      2.00000
      5     -16.6837      2.00000
      6     -16.3912      2.00000
      7     -16.3698      2.00000
      8     -16.0193      2.00000
      9     -11.7271      2.00000
     10     -11.1339      2.00000
     11     -11.1265      2.00000
     12     -10.5692      2.00000
     13     -10.3767      2.00000
     14     -10.3767      2.00000
     15     -10.3014      2.00000
     16     -10.3014      2.00000
     17     -10.2954      2.00000
     18     -10.2954      2.00000
     19     -10.2167      2.00000
     20     -10.2167      2.00000
     21      -0.7665      0.00000
     22      -0.7664      0.00000
     23      -0.2622      0.00000
     24      -0.2622      0.00000
     25      -0.2577      0.00000
     26      -0.2577      0.00000
     27       0.1893      0.00000

 k-point     2 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.6051      2.00000
      2     -25.5991      2.00000
      3     -25.5656      2.00000
      4     -25.5596      2.00000
      5     -16.6086      2.00000
      6     -16.5901      2.00000
      7     -16.1449      2.00000
      8     -16.1214      2.00000
      9     -11.5500      2.00000
     10     -11.5428      2.00000
     11     -10.7354      2.00000
     12     -10.7277      2.00000
     13     -10.3570      2.00000
     14     -10.3570      2.00000
     15     -10.3511      2.00000
     16     -10.3511      2.00000
     17     -10.2440      2.00000
     18     -10.2440      2.00000
     19     -10.2380      2.00000
     20     -10.2380      2.00000
     21      -0.6281      0.00000
     22      -0.6281      0.00000
     23      -0.6228      0.00000
     24      -0.6228      0.00000
     25       0.1212      0.00000
     26       0.1217      0.00000
     27       0.1243      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
 10.121  13.458  -0.000  -0.002  -0.000   0.000   0.010   0.000
 13.458  17.893  -0.000  -0.003  -0.000   0.000   0.013   0.000
 -0.000  -0.000  -4.360  -0.000   0.000   8.546   0.000  -0.000
 -0.002  -0.003  -0.000  -4.397  -0.000   0.000   8.604   0.000
 -0.000  -0.000   0.000  -0.000  -4.360  -0.000   0.000   8.546
  0.000   0.000   8.546   0.000  -0.000 -18.880  -0.000   0.000
  0.010   0.013   0.000   8.604   0.000  -0.000 -18.969  -0.000
  0.000   0.000  -0.000   0.000   8.546   0.000  -0.000 -18.880
 total augmentation occupancy for first ion, spin component:           1
  8.504  -3.782   0.000  -1.269  -0.000   0.000  -0.232  -0.000
 -3.782   1.802  -0.000   0.809   0.000  -0.000   0.140   0.000
  0.000  -0.000   1.188  -0.000   0.000   0.075  -0.000   0.000
 -1.269   0.809  -0.000   2.419  -0.000  -0.000   0.247   0.000
 -0.000   0.000   0.000  -0.000   1.188  -0.000   0.000   0.075
  0.000  -0.000   0.075  -0.000  -0.000   0.005  -0.000  -0.000
 -0.232   0.140  -0.000   0.247   0.000  -0.000   0.029   0.000
 -0.000   0.000   0.000   0.000   0.075  -0.000   0.000   0.005


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


    FORLOC:  cpu time    0.4142: real time    0.4154
    FORHF :  cpu time   52.7226: real time   52.8635
    FORNL :  cpu time    0.5910: real time    0.5924
    STRESS:  cpu time    4.1137: real time    4.1248
    FORCOR:  cpu time    8.3650: real time    8.3872
    OFIELD:  cpu time    0.0240: real time    0.0241

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

         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    0.0125: real time    0.0125

  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    -680.46209  -680.46697  3552.38738     0.00000     0.00000     0.35339
  Hartree   140.03662   140.03521  3295.26208    -0.00000    -0.00000     0.07987
  E(xc)    -128.75070  -128.75073  -121.84724     0.00000     0.00000     0.00331
  Local      52.09952    52.10506 -7196.88775     0.00000    -0.00000    -0.39395
  n-local   -54.35311   -54.35316   -73.70021    -0.00000    -0.00000    -0.00209
  augment     2.17959     2.17961     1.87003     0.00000     0.00000     0.00087
  Kinetic   700.89089   700.89182   583.29490     0.00000     0.00000    -0.04018
  Fock      -32.22150   -32.22148   -40.56008     0.00000    -0.00000    -0.00267
  vdW        -0.00002    -0.00002    -0.45854     0.00000     0.00000     0.00004
  -------------------------------------------------------------------------------------
  Total      -0.11328    -0.11312    -0.17189     0.00000     0.00000    -0.00141
  in kB      -0.01191    -0.01190    -0.01808     0.00000     0.00000    -0.00015
  external pressure =       -0.01 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
 -----------------------------------------------------------------------------------------------
   0.198E-01 0.597E-06 -.144E+03   -.162E-01 -.129E-17 0.150E+03   -.377E-02 -.331E-23 -.641E+01
   0.169E-02 -.135E-06 -.143E+03   -.170E-02 -.184E-17 0.150E+03   0.288E-05 -.926E-22 -.640E+01
   0.344E-02 -.590E-06 -.143E+03   -.354E-02 0.139E-18 0.150E+03   0.202E-03 0.331E-22 -.640E+01
   0.401E+00 0.936E-06 -.144E+03   -.391E+00 -.407E-18 0.151E+03   0.227E-01 0.496E-23 -.636E+01
   -.528E+00 0.247E-06 -.344E+02   0.557E+00 -.176E-18 0.406E+02   -.505E-01 0.000E+00 -.610E+01
   0.136E-02 0.390E-07 -.348E+02   -.169E-02 -.752E-18 0.412E+02   -.885E-04 -.414E-24 -.619E+01
   0.358E-03 0.167E-06 -.348E+02   -.383E-03 -.497E-18 0.412E+02   0.571E-05 0.331E-23 -.619E+01
   0.113E-02 0.496E-06 -.348E+02   -.168E-02 -.479E-18 0.412E+02   0.125E-03 0.331E-23 -.619E+01
   0.740E-01 -.149E-05 0.152E+03   -.785E-01 0.390E-18 -.192E+03   0.761E-02 0.116E-22 0.361E+02
   0.285E-02 -.151E-06 0.152E+03   -.296E-02 0.209E-17 -.192E+03   0.145E-03 0.199E-22 0.362E+02
   0.262E-02 0.676E-06 0.152E+03   -.272E-02 0.349E-17 -.192E+03   0.105E-03 -.397E-22 0.362E+02
   0.824E-01 -.198E-05 0.152E+03   -.564E-01 0.441E-17 -.192E+03   -.363E-01 -.926E-22 0.362E+02
 -----------------------------------------------------------------------------------------------
   0.628E-01 -.124E-05 -.104E+03   -.208E-16 0.506E-17 0.171E-12   -.598E-01 -.153E-21 0.944E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.23063        -0.000355     -0.000000     -0.006629
      0.00000      0.00000      8.46296        -0.000015     -0.000000     -0.003373
      0.00000      0.00000     12.69528         0.000113      0.000000     -0.003398
      0.00000      0.00000     16.92761         0.034263     -0.000000      0.168095
      0.00871      0.00000      1.08467        -0.023520     -0.000000     -0.161277
      0.00000      0.00000      5.31208        -0.000432     -0.000000      0.001343
      0.00000      0.00000      9.54441        -0.000024      0.000000      0.000586
      0.00000      0.00000     13.77673        -0.000424      0.000000      0.001356
      0.00000      0.00000      3.08417         0.003739     -0.000000      0.004496
      0.00000      0.00000      7.31649         0.000043     -0.000000      0.002383
      0.00000      0.00000     11.54882         0.000007     -0.000000      0.002452
      0.00000      0.00000     15.78114        -0.013396     -0.000000     -0.006034
 -----------------------------------------------------------------------------------
    total drift:                                0.000055     -0.000001     -0.000625


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -94.94460862 eV

  energy  without entropy=      -94.94460862  energy(sigma->0) =      -94.94460862
  enthalpy is  TOTEN    =       -94.93509883 eV   P V=        0.00950979



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


    POTLOK:  cpu time    8.5611: real time    8.5833


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


     LOOP+:  cpu time34330.4629: real time34480.5086
    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):    34397.180
                            User time (sec):    32376.809
                          System time (sec):     2020.370
                         Elapsed time (sec):    34547.431
  
                   Maximum memory used (kb):     1269384.
                   Average memory used (kb):           0.
  
                          Minor page faults:     19220388
                          Major page faults:            0
                 Voluntary context switches:          409
