 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.10.21  12:00:31
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  16 cores,    1 groups


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


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

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.250-   6 1.08   9 1.15
   2  0.000  0.000  0.500-   7 1.08  10 1.15
   3  0.000  0.000  0.750-   8 1.08  11 1.15
   4  0.000  0.000  1.000-   5 1.08  12 1.15
   5  1.000  0.000  0.063-   4 1.08
   6  0.000  0.000  0.314-   1 1.08
   7  0.000  0.000  0.564-   2 1.08
   8  0.000  0.000  0.814-   3 1.08
   9  0.000  0.000  0.182-   1 1.15
  10  0.000  0.000  0.432-   2 1.15
  11  0.000  0.000  0.682-   3 1.15
  12  0.000  0.000  0.932-   4 1.15
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    30.0000000000
 C/A-ratio  =     0.5643100190
  
  Lattice vectors:
  
 A1 = (  30.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  16.9293005714)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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

 
 
 KPOINTS: Automatic mesh                          

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


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




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

 SYSTEM =  local optimisation                      
 POSCAR =  generated by phonopy                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.  69.19 69.19 39.04*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =   1000;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.206E-25a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      40.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     53    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.93E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

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


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    B3    GGA type
   LEXCH   =    11    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.2000 exact exchange contribution
   HFSCREEN=    0.0000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.0000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.8000 LDA exchange part
   AGGAX   =    0.7200 GGA exchange part
   ALDAC   =    0.1900 LDA correlation
   AGGAC   =    0.8100 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC
 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            7
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
    30.000000000 30.000000000 16.929300571     0.033333333  0.033333333  0.059069186


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.500
   0.00000000  0.00000000  0.02953459       0.500
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.500
   0.00000000  0.00000000  0.50000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.24989998
   0.00000000  0.00000000  0.49989998
   0.00000000  0.00000000  0.74989998
   0.00000000  0.00000000  0.99989998
   0.99970970  0.00000000  0.06349008
   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
  29.99129099  0.00000000  1.07484257
   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   :        668.81 KBytes
  max/ min on nodes  :        168.05          0.00

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

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

   base      :      30000. kBytes
   nonl-proj :      28194. kBytes
   fftplans  :     255870. kBytes
   grid      :     435626. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:        409. kBytes
   wavefun   :     126894. kBytes
 
     INWAV:  cpu time    2.4082: real time    2.4145
 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    0.0008: real time    0.0008


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


    POTLOK:  cpu time    8.3156: real time    8.3464
    SETDIJ:  cpu time    0.0047: real time    0.0048
    TRIAL :  cpu time   66.0790: real time   66.4493
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.4263: real time   75.8301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9454703E+02  (-0.7427321E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1986777 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.96309231
  -exchange      EXHF   =        88.41325162
  -V(xc)+E(xc)   XCENC  =       114.23371380
  PAW double counting   =      3781.79556003    -3791.30904694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.09645059
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.54703248 eV

  energy without entropy =      -94.54703248  energy(sigma->0) =      -94.54703248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1917: real time    8.3575
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.3918: real time   66.5535
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.9645: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   75.5525: real time   75.8823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5183547E-01  (-0.3064290E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1965357 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3574.60510809
  -exchange      EXHF   =        88.41825459
  -V(xc)+E(xc)   XCENC  =       114.17488905
  PAW double counting   =      3756.88611102    -3766.38209489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.46995153
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.59886795 eV

  energy without entropy =      -94.59886795  energy(sigma->0) =      -94.59886795
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3118: real time    8.3316
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   66.3781: real time   66.5642
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.9651: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.6626: real time   75.8709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2055072E-01  (-0.1219022E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1986297 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3574.37628734
  -exchange      EXHF   =        88.44999144
  -V(xc)+E(xc)   XCENC  =       114.16481808
  PAW double counting   =      3735.87068917    -3745.36097449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.74668743
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.61941867 eV

  energy without entropy =      -94.61941867  energy(sigma->0) =      -94.61941867
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3187: real time    8.3459
    SETDIJ:  cpu time    0.0040: real time    0.0041
    TRIAL :  cpu time   66.2678: real time   66.6994
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.9648: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   75.5577: real time   76.0188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8434360E-02  (-0.4810364E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2013689 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.30111807
  -exchange      EXHF   =        88.49721341
  -V(xc)+E(xc)   XCENC  =       114.20473121
  PAW double counting   =      3723.41863701    -3732.91718002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.90916849
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.62785303 eV

  energy without entropy =      -94.62785303  energy(sigma->0) =      -94.62785303
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3059: real time    8.3346
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   66.2799: real time   66.6004
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.9636: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   75.5561: real time   75.9078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3260029E-02  (-0.1925297E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2032676 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.77499384
  -exchange      EXHF   =        88.51760307
  -V(xc)+E(xc)   XCENC  =       114.22449106
  PAW double counting   =      3717.55870376    -3727.06484401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.47110502
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63111306 eV

  energy without entropy =      -94.63111306  energy(sigma->0) =      -94.63111306
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4116: real time    8.4318
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.5672: real time   66.7427
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.9651: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.9480: real time   76.1460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1276565E-02  (-0.6715372E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2042710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.70717574
  -exchange      EXHF   =        88.51642874
  -V(xc)+E(xc)   XCENC  =       114.22049611
  PAW double counting   =      3716.48196948    -3725.99153687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.53160326
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63238963 eV

  energy without entropy =      -94.63238963  energy(sigma->0) =      -94.63238963
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3193: real time    8.3465
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.2259: real time   66.6008
    CORREC:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.9635: real time    0.9658
    --------------------------------------------
      LOOP:  cpu time   75.5132: real time   75.9176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4342390E-03  (-0.2398637E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2048664 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.59661215
  -exchange      EXHF   =        88.51384571
  -V(xc)+E(xc)   XCENC  =       114.21649498
  PAW double counting   =      3718.27254628    -3727.78347380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.63465680
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63282387 eV

  energy without entropy =      -94.63282387  energy(sigma->0) =      -94.63282387
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3174: real time    8.3373
    SETDIJ:  cpu time    0.0319: real time    0.0320
    TRIAL :  cpu time   66.6189: real time   66.9195
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.9637: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   75.9348: real time   76.2576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1552681E-03  (-0.8291663E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2052618 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.60470125
  -exchange      EXHF   =        88.51516863
  -V(xc)+E(xc)   XCENC  =       114.21734644
  PAW double counting   =      3720.72376061    -3730.23576907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.62781639
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63297914 eV

  energy without entropy =      -94.63297914  energy(sigma->0) =      -94.63297914
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3217: real time    8.3416
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.5032: real time   66.6679
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9630: real time    0.9654
    --------------------------------------------
      LOOP:  cpu time   75.7913: real time   75.9781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5044851E-04  (-0.3102309E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2054846 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.64309233
  -exchange      EXHF   =        88.51696844
  -V(xc)+E(xc)   XCENC  =       114.21900322
  PAW double counting   =      3722.56511051    -3732.07803525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59201608
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63302958 eV

  energy without entropy =      -94.63302958  energy(sigma->0) =      -94.63302958
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3049: real time    8.3346
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.2080: real time   66.5679
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9629: real time    0.9652
    --------------------------------------------
      LOOP:  cpu time   75.4802: real time   75.8720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1964383E-04  (-0.1198294E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055856 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.64830234
  -exchange      EXHF   =        88.51721214
  -V(xc)+E(xc)   XCENC  =       114.21938676
  PAW double counting   =      3723.69462350    -3733.20806149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.58693971
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63304923 eV

  energy without entropy =      -94.63304923  energy(sigma->0) =      -94.63304923
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3054: real time    8.3350
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.3751: real time   66.7160
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   75.6505: real time   76.0233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6197058E-05  (-0.4847200E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2056282 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63086731
  -exchange      EXHF   =        88.51655935
  -V(xc)+E(xc)   XCENC  =       114.21851184
  PAW double counting   =      3724.29992152    -3733.81357062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60264211
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63305542 eV

  energy without entropy =      -94.63305542  energy(sigma->0) =      -94.63305542
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3119: real time    8.3332
    SETDIJ:  cpu time    0.0074: real time    0.0074
    TRIAL :  cpu time   67.3731: real time   67.8862
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   76.6609: real time   77.1976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3477750E-05  (-0.2128305E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2056307 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62989951
  -exchange      EXHF   =        88.51643076
  -V(xc)+E(xc)   XCENC  =       114.21851093
  PAW double counting   =      3724.66251779    -3734.17626548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60338529
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63305890 eV

  energy without entropy =      -94.63305890  energy(sigma->0) =      -94.63305890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4364: real time    8.4618
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.3223: real time   66.6773
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9656: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.7293: real time   76.1119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5572019E-06  (-0.9754674E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2056210 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63072289
  -exchange      EXHF   =        88.51642646
  -V(xc)+E(xc)   XCENC  =       114.21850563
  PAW double counting   =      3724.84791970    -3734.36167452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60254574
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63305946 eV

  energy without entropy =      -94.63305946  energy(sigma->0) =      -94.63305946
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3079: real time    8.3377
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2703: real time   66.6177
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.9646: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   75.5469: real time   75.9264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8676593E-06  (-0.6031274E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2056125 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63141874
  -exchange      EXHF   =        88.51644034
  -V(xc)+E(xc)   XCENC  =       114.21854254
  PAW double counting   =      3724.90890538    -3734.42263236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60192939
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306033 eV

  energy without entropy =      -94.63306033  energy(sigma->0) =      -94.63306033
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3194: real time    8.3393
    SETDIJ:  cpu time    0.0195: real time    0.0195
    TRIAL :  cpu time   66.4594: real time   66.6201
    CORREC:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.9673: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.7679: real time   75.9510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1034041E-06  (-0.6055153E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2056065 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63124266
  -exchange      EXHF   =        88.51643009
  -V(xc)+E(xc)   XCENC  =       114.21855318
  PAW double counting   =      3724.89766222    -3734.41136225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60213292
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306043 eV

  energy without entropy =      -94.63306043  energy(sigma->0) =      -94.63306043
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3157: real time    8.3356
    SETDIJ:  cpu time    0.0027: real time    0.0028
    TRIAL :  cpu time   66.2489: real time   66.4614
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9643: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   75.5348: real time   75.7696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2483166E-06  (-0.7519229E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2056012 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63044513
  -exchange      EXHF   =        88.51640327
  -V(xc)+E(xc)   XCENC  =       114.21850332
  PAW double counting   =      3724.85906838    -3734.37275062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60287181
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1919: real time    8.3569
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.0644: real time   66.4307
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.2259: real time   75.7596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4982357E-06  (-0.7157739E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055986 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63028395
  -exchange      EXHF   =        88.51639445
  -V(xc)+E(xc)   XCENC  =       114.21851738
  PAW double counting   =      3724.82588620    -3734.33955486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60305131
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306018 eV

  energy without entropy =      -94.63306018  energy(sigma->0) =      -94.63306018
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3171: real time    8.3371
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3727: real time   66.5333
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.6592: real time   75.8421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4595254E-06  (-0.6361859E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055954 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63043606
  -exchange      EXHF   =        88.51640091
  -V(xc)+E(xc)   XCENC  =       114.21850733
  PAW double counting   =      3724.80208374    -3734.31574454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60290391
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3182: real time    8.3381
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.3359: real time   66.5384
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9668: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   75.6251: real time   75.8500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4299695E-06  (-0.6040146E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055950 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63035870
  -exchange      EXHF   =        88.51639761
  -V(xc)+E(xc)   XCENC  =       114.21853388
  PAW double counting   =      3724.78824025    -3734.30189246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60301270
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306021 eV

  energy without entropy =      -94.63306021  energy(sigma->0) =      -94.63306021
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3060: real time    8.3351
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.3486: real time   66.7158
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9318: real time    1.0540
    --------------------------------------------
      LOOP:  cpu time   75.5910: real time   76.1096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4535209E-06  (-0.6299004E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055936 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63036507
  -exchange      EXHF   =        88.51639982
  -V(xc)+E(xc)   XCENC  =       114.21848490
  PAW double counting   =      3724.77919157    -3734.29284138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60296241
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3159: real time    8.3357
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.4979: real time   66.6593
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9662: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.7980: real time   75.9815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6405999E-06  (-0.7050332E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055938 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63074280
  -exchange      EXHF   =        88.51640730
  -V(xc)+E(xc)   XCENC  =       114.21857122
  PAW double counting   =      3724.77617059    -3734.28981753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60268200
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306130 eV

  energy without entropy =      -94.63306130  energy(sigma->0) =      -94.63306130
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3184: real time    8.3383
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.4336: real time   66.6264
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9901: real time    0.9925
    --------------------------------------------
      LOOP:  cpu time   75.7470: real time   75.9621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1305624E-05  (-0.7445455E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055931 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62988181
  -exchange      EXHF   =        88.51638540
  -V(xc)+E(xc)   XCENC  =       114.21847241
  PAW double counting   =      3724.77211459    -3734.28576096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60342154
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306000 eV

  energy without entropy =      -94.63306000  energy(sigma->0) =      -94.63306000
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3159: real time    8.3480
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3068: real time   66.6666
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9645: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   75.5907: real time   75.9849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1104383E-05  (-0.6524032E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055936 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63048224
  -exchange      EXHF   =        88.51640168
  -V(xc)+E(xc)   XCENC  =       114.21853635
  PAW double counting   =      3724.77289997    -3734.28654553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60290324
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306110 eV

  energy without entropy =      -94.63306110  energy(sigma->0) =      -94.63306110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3143: real time    8.3416
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.4423: real time   66.7541
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9638: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   75.7248: real time   76.0662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1058179E-06  (-0.6653010E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055929 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63055025
  -exchange      EXHF   =        88.51640251
  -V(xc)+E(xc)   XCENC  =       114.21852716
  PAW double counting   =      3724.77235841    -3734.28600481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60282592
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306100 eV

  energy without entropy =      -94.63306100  energy(sigma->0) =      -94.63306100
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3143: real time    8.3342
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.5788: real time   66.7547
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9595: real time    0.9708
    --------------------------------------------
      LOOP:  cpu time   75.8572: real time   76.0643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4755339E-06  (-0.7247461E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055932 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008612
  -exchange      EXHF   =        88.51638987
  -V(xc)+E(xc)   XCENC  =       114.21851702
  PAW double counting   =      3724.77173340    -3734.28537824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326930
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306147 eV

  energy without entropy =      -94.63306147  energy(sigma->0) =      -94.63306147
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3168: real time    8.3367
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.4371: real time   66.8118
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9658: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.7217: real time   76.1188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1055237E-05  (-0.7093308E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055934 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63034364
  -exchange      EXHF   =        88.51639606
  -V(xc)+E(xc)   XCENC  =       114.21852760
  PAW double counting   =      3724.77200874    -3734.28565410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60302698
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306042 eV

  energy without entropy =      -94.63306042  energy(sigma->0) =      -94.63306042
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3077: real time    8.3355
    SETDIJ:  cpu time    0.0006: real time    0.0007
    TRIAL :  cpu time   66.4646: real time   66.7817
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9662: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.7417: real time   76.0890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5809152E-06  (-0.5935364E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63022887
  -exchange      EXHF   =        88.51639518
  -V(xc)+E(xc)   XCENC  =       114.21850578
  PAW double counting   =      3724.77144120    -3734.28508708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60311912
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306100 eV

  energy without entropy =      -94.63306100  energy(sigma->0) =      -94.63306100
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4164: real time    8.4364
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.4200: real time   66.5840
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9651: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.8045: real time   75.9909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3051532E-06  (-0.5179433E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055930 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63045972
  -exchange      EXHF   =        88.51639893
  -V(xc)+E(xc)   XCENC  =       114.21858133
  PAW double counting   =      3724.77225379    -3734.28589847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60296846
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3108: real time    8.3382
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3045: real time   66.6792
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9648: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   75.5835: real time   75.9880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1637727E-07  (-0.6350401E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055931 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62955927
  -exchange      EXHF   =        88.51637490
  -V(xc)+E(xc)   XCENC  =       114.21842517
  PAW double counting   =      3724.77006978    -3734.28371422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60368895
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3151: real time    8.3423
    SETDIJ:  cpu time    0.0421: real time    0.0422
    TRIAL :  cpu time   66.1898: real time   66.5184
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9683: real time    0.9707
    --------------------------------------------
      LOOP:  cpu time   75.5180: real time   75.8762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3356176E-06  (-0.6399178E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055929 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63102663
  -exchange      EXHF   =        88.51641572
  -V(xc)+E(xc)   XCENC  =       114.21863137
  PAW double counting   =      3724.77271760    -3734.28636353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60246745
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306101 eV

  energy without entropy =      -94.63306101  energy(sigma->0) =      -94.63306101
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3218: real time    8.3416
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6735: real time   66.8351
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9676: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   75.9641: real time   76.1480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3969581E-07  (-0.6279519E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62940981
  -exchange      EXHF   =        88.51637078
  -V(xc)+E(xc)   XCENC  =       114.21843162
  PAW double counting   =      3724.76957044    -3734.28321438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60384160
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306105 eV

  energy without entropy =      -94.63306105  energy(sigma->0) =      -94.63306105
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3323: real time    8.3556
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.2552: real time   66.6631
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9659: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.5566: real time   75.9901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4801041E-07  (-0.5484936E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055931 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63049417
  -exchange      EXHF   =        88.51640043
  -V(xc)+E(xc)   XCENC  =       114.21857223
  PAW double counting   =      3724.77178719    -3734.28543171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60292697
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306110 eV

  energy without entropy =      -94.63306110  energy(sigma->0) =      -94.63306110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3033: real time    8.3338
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   66.0835: real time   66.4244
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9646: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   75.3570: real time   75.7307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4004532E-06  (-0.5373188E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011140
  -exchange      EXHF   =        88.51639068
  -V(xc)+E(xc)   XCENC  =       114.21851456
  PAW double counting   =      3724.77051464    -3734.28415978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60324132
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306070 eV

  energy without entropy =      -94.63306070  energy(sigma->0) =      -94.63306070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3176: real time    8.3375
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.3930: real time   66.5539
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   75.6821: real time   75.8653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2721085E-06  (-0.5030167E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008676
  -exchange      EXHF   =        88.51638938
  -V(xc)+E(xc)   XCENC  =       114.21850852
  PAW double counting   =      3724.77064885    -3734.28429314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325919
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306043 eV

  energy without entropy =      -94.63306043  energy(sigma->0) =      -94.63306043
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3159: real time    8.3357
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.6339: real time   66.8466
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8720: real time    1.0428
    --------------------------------------------
      LOOP:  cpu time   75.8287: real time   76.2320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4454396E-06  (-0.4924855E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055931 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63034283
  -exchange      EXHF   =        88.51639556
  -V(xc)+E(xc)   XCENC  =       114.21854672
  PAW double counting   =      3724.77121373    -3734.28485794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60304803
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306087 eV

  energy without entropy =      -94.63306087  energy(sigma->0) =      -94.63306087
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3177: real time    8.3376
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.3803: real time   66.7459
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9639: real time    0.9663
    --------------------------------------------
      LOOP:  cpu time   75.6643: real time   76.0520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8802454E-07  (-0.5096727E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055924 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005601
  -exchange      EXHF   =        88.51638988
  -V(xc)+E(xc)   XCENC  =       114.21852534
  PAW double counting   =      3724.77019793    -3734.28384280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330703
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306079 eV

  energy without entropy =      -94.63306079  energy(sigma->0) =      -94.63306079
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3716: real time    8.5119
    SETDIJ:  cpu time    0.0112: real time    0.0112
    TRIAL :  cpu time   69.2011: real time   70.3774
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   78.5512: real time   79.8703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1031071E-06  (-0.4937434E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055932 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62990000
  -exchange      EXHF   =        88.51638310
  -V(xc)+E(xc)   XCENC  =       114.21850217
  PAW double counting   =      3724.77037909    -3734.28402252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60343463
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306089 eV

  energy without entropy =      -94.63306089  energy(sigma->0) =      -94.63306089
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3198: real time    8.3396
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.4375: real time   66.6063
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9644: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   75.7272: real time   75.9181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4236881E-07  (-0.4419742E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055923 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63042822
  -exchange      EXHF   =        88.51639977
  -V(xc)+E(xc)   XCENC  =       114.21856582
  PAW double counting   =      3724.77080359    -3734.28444891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60298488
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306093 eV

  energy without entropy =      -94.63306093  energy(sigma->0) =      -94.63306093
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4414: real time    8.4616
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.4194: real time   66.5860
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.8329: real time   76.0221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6039299E-06  (-0.3787589E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055931 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62965345
  -exchange      EXHF   =        88.51637614
  -V(xc)+E(xc)   XCENC  =       114.21846007
  PAW double counting   =      3724.76981342    -3734.28345643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60363198
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306033 eV

  energy without entropy =      -94.63306033  energy(sigma->0) =      -94.63306033
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3090: real time    8.3361
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.4754: real time   66.8450
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9642: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   75.7540: real time   76.1531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6332707E-06  (-0.3736864E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63070696
  -exchange      EXHF   =        88.51640751
  -V(xc)+E(xc)   XCENC  =       114.21860762
  PAW double counting   =      3724.77120808    -3734.28485354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60275557
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306096 eV

  energy without entropy =      -94.63306096  energy(sigma->0) =      -94.63306096
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3105: real time    8.3378
    SETDIJ:  cpu time    0.0071: real time    0.0071
    TRIAL :  cpu time   66.2427: real time   66.5793
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9635: real time    0.9658
    --------------------------------------------
      LOOP:  cpu time   75.5263: real time   75.8925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6486425E-07  (-0.3752211E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055929 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62948421
  -exchange      EXHF   =        88.51637221
  -V(xc)+E(xc)   XCENC  =       114.21843169
  PAW double counting   =      3724.76928076    -3734.28292391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60376934
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306090 eV

  energy without entropy =      -94.63306090  energy(sigma->0) =      -94.63306090
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3170: real time    8.3369
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.4543: real time   66.6154
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.7424: real time   75.9258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4038975E-06  (-0.3608525E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63069642
  -exchange      EXHF   =        88.51640618
  -V(xc)+E(xc)   XCENC  =       114.21861299
  PAW double counting   =      3724.77141001    -3734.28505482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60277033
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3311: real time    8.3544
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   66.2488: real time   66.6252
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9647: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   75.5515: real time   75.9536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5864108E-06  (-0.3763096E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62954523
  -exchange      EXHF   =        88.51637428
  -V(xc)+E(xc)   XCENC  =       114.21844491
  PAW double counting   =      3724.76925631    -3734.28289979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60372347
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306108 eV

  energy without entropy =      -94.63306108  energy(sigma->0) =      -94.63306108
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3092: real time    8.3389
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.2205: real time   66.5643
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.5018: real time   75.8777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2435904E-06  (-0.3298877E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63047107
  -exchange      EXHF   =        88.51640053
  -V(xc)+E(xc)   XCENC  =       114.21857631
  PAW double counting   =      3724.77092535    -3734.28456987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60295398
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306083 eV

  energy without entropy =      -94.63306083  energy(sigma->0) =      -94.63306083
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3147: real time    8.3346
    SETDIJ:  cpu time    0.0362: real time    0.0363
    TRIAL :  cpu time   66.3661: real time   66.5260
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9679: real time    0.9703
    --------------------------------------------
      LOOP:  cpu time   75.6871: real time   75.8693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8217421E-07  (-0.3420616E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62994985
  -exchange      EXHF   =        88.51638548
  -V(xc)+E(xc)   XCENC  =       114.21850325
  PAW double counting   =      3724.76994964    -3734.28359355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60338779
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306092 eV

  energy without entropy =      -94.63306092  energy(sigma->0) =      -94.63306092
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3128: real time    8.3327
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   66.1895: real time   66.3923
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9645: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   75.4740: real time   75.6989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6868913E-07  (-0.3982631E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63014846
  -exchange      EXHF   =        88.51639152
  -V(xc)+E(xc)   XCENC  =       114.21852707
  PAW double counting   =      3724.77022814    -3734.28387243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60321873
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306098 eV

  energy without entropy =      -94.63306098  energy(sigma->0) =      -94.63306098
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4183: real time    8.4384
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   66.4113: real time   66.5858
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9673: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.8051: real time   76.0020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2073180E-06  (-0.3774520E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055931 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012268
  -exchange      EXHF   =        88.51638934
  -V(xc)+E(xc)   XCENC  =       114.21852107
  PAW double counting   =      3724.77040031    -3734.28404396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60323677
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306078 eV

  energy without entropy =      -94.63306078  energy(sigma->0) =      -94.63306078
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3053: real time    8.3332
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   66.1003: real time   66.4705
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   75.3764: real time   75.7770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7421204E-07  (-0.2919226E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055924 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63033001
  -exchange      EXHF   =        88.51639690
  -V(xc)+E(xc)   XCENC  =       114.21854342
  PAW double counting   =      3724.77036864    -3734.28401357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60305813
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306085 eV

  energy without entropy =      -94.63306085  energy(sigma->0) =      -94.63306085
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3167: real time    8.3373
    SETDIJ:  cpu time    0.0243: real time    0.0244
    TRIAL :  cpu time   66.2123: real time   66.5460
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9637: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   75.5205: real time   75.8772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3479208E-06  (-0.2223461E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62988987
  -exchange      EXHF   =        88.51638296
  -V(xc)+E(xc)   XCENC  =       114.21850325
  PAW double counting   =      3724.77002845    -3734.28367167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60344553
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306050 eV

  energy without entropy =      -94.63306050  energy(sigma->0) =      -94.63306050
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3152: real time    8.3358
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.5522: real time   66.7169
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9643: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   75.8382: real time   76.0258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2338988E-06  (-0.2417995E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63026233
  -exchange      EXHF   =        88.51639403
  -V(xc)+E(xc)   XCENC  =       114.21855005
  PAW double counting   =      3724.77047203    -3734.28411635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60313007
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306074 eV

  energy without entropy =      -94.63306074  energy(sigma->0) =      -94.63306074
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3127: real time    8.3429
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   66.0957: real time   66.5001
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9653: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   75.3818: real time   75.8187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4487338E-06  (-0.2887365E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62994551
  -exchange      EXHF   =        88.51638580
  -V(xc)+E(xc)   XCENC  =       114.21850270
  PAW double counting   =      3724.76985142    -3734.28349523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60339137
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306029 eV

  energy without entropy =      -94.63306029  energy(sigma->0) =      -94.63306029
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3135: real time    8.3418
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   66.2694: real time   66.6123
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9625: real time    0.9648
    --------------------------------------------
      LOOP:  cpu time   75.5531: real time   75.9267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3832456E-06  (-0.2497225E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63023115
  -exchange      EXHF   =        88.51639345
  -V(xc)+E(xc)   XCENC  =       114.21854131
  PAW double counting   =      3724.77041080    -3734.28405507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60315192
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3198: real time    8.3400
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.4167: real time   66.5767
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.7120: real time   75.8945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5447505E-06  (-0.2432702E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63009298
  -exchange      EXHF   =        88.51638978
  -V(xc)+E(xc)   XCENC  =       114.21852453
  PAW double counting   =      3724.77010705    -3734.28375109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326931
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306013 eV

  energy without entropy =      -94.63306013  energy(sigma->0) =      -94.63306013
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3236: real time    8.3439
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.5860: real time   66.9579
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   75.8807: real time   76.2753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1531153E-06  (-0.2365057E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002240
  -exchange      EXHF   =        88.51638719
  -V(xc)+E(xc)   XCENC  =       114.21851119
  PAW double counting   =      3724.77012780    -3734.28377145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332450
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306028 eV

  energy without entropy =      -94.63306028  energy(sigma->0) =      -94.63306028
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3082: real time    8.3362
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.4001: real time   66.7471
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9632: real time    0.9655
    --------------------------------------------
      LOOP:  cpu time   75.6781: real time   76.0554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1165345E-06  (-0.2319902E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63027472
  -exchange      EXHF   =        88.51639469
  -V(xc)+E(xc)   XCENC  =       114.21853581
  PAW double counting   =      3724.77039527    -3734.28403958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60310378
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306040 eV

  energy without entropy =      -94.63306040  energy(sigma->0) =      -94.63306040
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3156: real time    8.3360
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   66.4998: real time   66.6599
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.7894: real time   75.9731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3205278E-06  (-0.2422311E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63009991
  -exchange      EXHF   =        88.51638986
  -V(xc)+E(xc)   XCENC  =       114.21852407
  PAW double counting   =      3724.77017501    -3734.28381887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326277
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306072 eV

  energy without entropy =      -94.63306072  energy(sigma->0) =      -94.63306072
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3199: real time    8.3399
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.2309: real time   66.4427
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.5224: real time   75.7565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5722845E-06  (-0.2439123E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012072
  -exchange      EXHF   =        88.51638964
  -V(xc)+E(xc)   XCENC  =       114.21851306
  PAW double counting   =      3724.77015798    -3734.28380201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60323000
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306015 eV

  energy without entropy =      -94.63306015  energy(sigma->0) =      -94.63306015
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1847: real time    8.3505
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   66.1881: real time   66.5470
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9747: real time    0.9770
    --------------------------------------------
      LOOP:  cpu time   75.3558: real time   75.8830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5361653E-06  (-0.2175864E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63027924
  -exchange      EXHF   =        88.51639544
  -V(xc)+E(xc)   XCENC  =       114.21854145
  PAW double counting   =      3724.77040177    -3734.28404615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60310587
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3197: real time    8.3396
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.6702: real time   66.8323
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9635: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   75.9586: real time   76.1429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4954350E-06  (-0.2017946E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055929 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999337
  -exchange      EXHF   =        88.51638637
  -V(xc)+E(xc)   XCENC  =       114.21850561
  PAW double counting   =      3724.77011550    -3734.28375892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334729
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306019 eV

  energy without entropy =      -94.63306019  energy(sigma->0) =      -94.63306019
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3217: real time    8.3415
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.4353: real time   66.6355
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   75.7266: real time   75.9489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5860643E-06  (-0.2018908E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63035044
  -exchange      EXHF   =        88.51639654
  -V(xc)+E(xc)   XCENC  =       114.21855530
  PAW double counting   =      3724.77048956    -3734.28413406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60304958
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306077 eV

  energy without entropy =      -94.63306077  energy(sigma->0) =      -94.63306077
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3200: real time    8.3495
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.2234: real time   66.5802
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9632: real time    0.9655
    --------------------------------------------
      LOOP:  cpu time   75.5126: real time   75.9011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4986291E-06  (-0.2213697E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055929 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62984983
  -exchange      EXHF   =        88.51638257
  -V(xc)+E(xc)   XCENC  =       114.21848490
  PAW double counting   =      3724.76982732    -3734.28347061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60346652
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306027 eV

  energy without entropy =      -94.63306027  energy(sigma->0) =      -94.63306027
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1430: real time    8.3293
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.4608: real time   66.6208
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.5766: real time   75.9252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2744837E-06  (-0.2135708E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63042181
  -exchange      EXHF   =        88.51639908
  -V(xc)+E(xc)   XCENC  =       114.21857529
  PAW double counting   =      3724.77060179    -3734.28424640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60300040
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306055 eV

  energy without entropy =      -94.63306055  energy(sigma->0) =      -94.63306055
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3144: real time    8.3342
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.4888: real time   66.6700
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9612: real time    0.9718
    --------------------------------------------
      LOOP:  cpu time   75.7696: real time   75.9811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6378068E-06  (-0.2179628E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055929 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62978288
  -exchange      EXHF   =        88.51638077
  -V(xc)+E(xc)   XCENC  =       114.21846057
  PAW double counting   =      3724.76964675    -3734.28329007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60350695
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63305991 eV

  energy without entropy =      -94.63305991  energy(sigma->0) =      -94.63305991
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3204: real time    8.3402
    SETDIJ:  cpu time    0.0157: real time    0.0158
    TRIAL :  cpu time   66.2461: real time   66.6166
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9629: real time    0.9652
    --------------------------------------------
      LOOP:  cpu time   75.5491: real time   75.9418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7731919E-06  (-0.1820613E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63056342
  -exchange      EXHF   =        88.51640283
  -V(xc)+E(xc)   XCENC  =       114.21856967
  PAW double counting   =      3724.77087895    -3734.28452374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60285688
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3124: real time    8.3396
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.5701: real time   66.8872
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9634: real time    0.9657
    --------------------------------------------
      LOOP:  cpu time   75.8542: real time   76.2007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4092285E-06  (-0.2242468E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006483
  -exchange      EXHF   =        88.51638777
  -V(xc)+E(xc)   XCENC  =       114.21850953
  PAW double counting   =      3724.77016883    -3734.28381247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328100
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306027 eV

  energy without entropy =      -94.63306027  energy(sigma->0) =      -94.63306027
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3250: real time    8.3450
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.4678: real time   66.6441
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9637: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   75.7625: real time   75.9611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3542482E-09  (-0.2346131E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011545
  -exchange      EXHF   =        88.51639057
  -V(xc)+E(xc)   XCENC  =       114.21852358
  PAW double counting   =      3724.77019486    -3734.28383874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60324699
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306027 eV

  energy without entropy =      -94.63306027  energy(sigma->0) =      -94.63306027
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3126: real time    8.3405
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.3975: real time   66.7644
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   75.6795: real time   76.0766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2875304E-06  (-0.1995589E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63016649
  -exchange      EXHF   =        88.51639181
  -V(xc)+E(xc)   XCENC  =       114.21852785
  PAW double counting   =      3724.77027304    -3734.28391701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60320166
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3096: real time    8.3375
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.4171: real time   66.7414
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9688: real time    0.9712
    --------------------------------------------
      LOOP:  cpu time   75.7026: real time   76.0572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1483795E-07  (-0.1824165E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63019669
  -exchange      EXHF   =        88.51639202
  -V(xc)+E(xc)   XCENC  =       114.21852188
  PAW double counting   =      3724.77032034    -3734.28396446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60316558
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3133: real time    8.3332
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   66.7004: real time   66.8660
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9643: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   75.9847: real time   76.1727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2834245E-06  (-0.2089432E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63023845
  -exchange      EXHF   =        88.51639421
  -V(xc)+E(xc)   XCENC  =       114.21853693
  PAW double counting   =      3724.77033813    -3734.28398242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60314061
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306029 eV

  energy without entropy =      -94.63306029  energy(sigma->0) =      -94.63306029
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3146: real time    8.3419
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.2717: real time   66.6486
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   75.5561: real time   75.9625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2224224E-06  (-0.2507152E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002203
  -exchange      EXHF   =        88.51638689
  -V(xc)+E(xc)   XCENC  =       114.21850078
  PAW double counting   =      3724.77014553    -3734.28378906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331453
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3118: real time    8.3406
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.0457: real time   66.3731
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9634: real time    0.9657
    --------------------------------------------
      LOOP:  cpu time   75.3259: real time   75.6843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4256749E-06  (-0.1992477E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63035417
  -exchange      EXHF   =        88.51639677
  -V(xc)+E(xc)   XCENC  =       114.21854507
  PAW double counting   =      3724.77057632    -3734.28422067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60303531
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306009 eV

  energy without entropy =      -94.63306009  energy(sigma->0) =      -94.63306009
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3190: real time    8.3388
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.4182: real time   66.5784
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9615: real time    0.9638
    --------------------------------------------
      LOOP:  cpu time   75.7042: real time   75.8865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6220689E-06  (-0.1508263E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010763
  -exchange      EXHF   =        88.51639028
  -V(xc)+E(xc)   XCENC  =       114.21853349
  PAW double counting   =      3724.77013741    -3734.28378136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326480
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306071 eV

  energy without entropy =      -94.63306071  energy(sigma->0) =      -94.63306071
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3314: real time    8.3547
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   66.5604: real time   66.9184
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9675: real time    0.9788
    --------------------------------------------
      LOOP:  cpu time   75.8685: real time   76.2612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1850462E-06  (-0.1674273E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62994016
  -exchange      EXHF   =        88.51638492
  -V(xc)+E(xc)   XCENC  =       114.21850200
  PAW double counting   =      3724.76991911    -3734.28356266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60339563
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306053 eV

  energy without entropy =      -94.63306053  energy(sigma->0) =      -94.63306053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3198: real time    8.3398
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.2293: real time   66.5805
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   75.5197: real time   75.8933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3873083E-07  (-0.1517378E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63029198
  -exchange      EXHF   =        88.51639540
  -V(xc)+E(xc)   XCENC  =       114.21853757
  PAW double counting   =      3724.77041623    -3734.28406065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60308896
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3189: real time    8.3389
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.4619: real time   66.6242
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9665: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   75.7518: real time   75.9364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1524963E-06  (-0.1568452E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055924 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63020653
  -exchange      EXHF   =        88.51639262
  -V(xc)+E(xc)   XCENC  =       114.21855076
  PAW double counting   =      3724.77031854    -3734.28396264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60318499
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306034 eV

  energy without entropy =      -94.63306034  energy(sigma->0) =      -94.63306034
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3184: real time    8.3384
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.1924: real time   66.4031
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9635: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   75.4788: real time   75.7119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1871877E-07  (-0.1734679E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055929 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62978977
  -exchange      EXHF   =        88.51638025
  -V(xc)+E(xc)   XCENC  =       114.21847405
  PAW double counting   =      3724.76970315    -3734.28334626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60351368
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306035 eV

  energy without entropy =      -94.63306035  energy(sigma->0) =      -94.63306035
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1866: real time    8.3517
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.2238: real time   66.5896
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9641: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   75.3820: real time   75.9152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5141269E-06  (-0.1529429E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63043362
  -exchange      EXHF   =        88.51640011
  -V(xc)+E(xc)   XCENC  =       114.21857233
  PAW double counting   =      3724.77058712    -3734.28423180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60298691
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306087 eV

  energy without entropy =      -94.63306087  energy(sigma->0) =      -94.63306087
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3158: real time    8.3357
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.4395: real time   66.6017
    CORREC:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.9691: real time    0.9714
    --------------------------------------------
      LOOP:  cpu time   75.7296: real time   75.9140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5585407E-06  (-0.1586462E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62998365
  -exchange      EXHF   =        88.51638612
  -V(xc)+E(xc)   XCENC  =       114.21850167
  PAW double counting   =      3724.76990228    -3734.28354594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335270
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306031 eV

  energy without entropy =      -94.63306031  energy(sigma->0) =      -94.63306031
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3104: real time    8.3302
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   66.2377: real time   66.4400
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.5206: real time   75.7452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2425190E-06  (-0.1537390E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008052
  -exchange      EXHF   =        88.51638859
  -V(xc)+E(xc)   XCENC  =       114.21851796
  PAW double counting   =      3724.77015865    -3734.28380231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60327482
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306055 eV

  energy without entropy =      -94.63306055  energy(sigma->0) =      -94.63306055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3134: real time    8.3407
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.3263: real time   66.7692
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9624: real time    0.9647
    --------------------------------------------
      LOOP:  cpu time   75.6064: real time   76.0788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1652370E-07  (-0.1435339E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63030101
  -exchange      EXHF   =        88.51639572
  -V(xc)+E(xc)   XCENC  =       114.21855917
  PAW double counting   =      3724.77041557    -3734.28405990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60310200
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306054 eV

  energy without entropy =      -94.63306054  energy(sigma->0) =      -94.63306054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3046: real time    8.3355
    SETDIJ:  cpu time    0.0103: real time    0.0103
    TRIAL :  cpu time   66.3882: real time   66.7464
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9658: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.6736: real time   76.0651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1037520E-06  (-0.1441943E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62990167
  -exchange      EXHF   =        88.51638351
  -V(xc)+E(xc)   XCENC  =       114.21849238
  PAW double counting   =      3724.76984816    -3734.28349158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60342314
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306043 eV

  energy without entropy =      -94.63306043  energy(sigma->0) =      -94.63306043
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3094: real time    8.3367
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.1490: real time   66.4965
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.4289: real time   75.8060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3452697E-06  (-0.1251600E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63020468
  -exchange      EXHF   =        88.51639297
  -V(xc)+E(xc)   XCENC  =       114.21852586
  PAW double counting   =      3724.77027784    -3734.28392191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60316276
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306078 eV

  energy without entropy =      -94.63306078  energy(sigma->0) =      -94.63306078
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3128: real time    8.3329
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.5296: real time   66.6929
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9662: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.8140: real time   75.9997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3551022E-06  (-0.1392671E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63031325
  -exchange      EXHF   =        88.51639560
  -V(xc)+E(xc)   XCENC  =       114.21855944
  PAW double counting   =      3724.77045063    -3734.28409493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60308982
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306042 eV

  energy without entropy =      -94.63306042  energy(sigma->0) =      -94.63306042
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3087: real time    8.3287
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.3419: real time   66.7112
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.6212: real time   76.0128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2838465E-06  (-0.1434925E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62988859
  -exchange      EXHF   =        88.51638359
  -V(xc)+E(xc)   XCENC  =       114.21848672
  PAW double counting   =      3724.76982382    -3734.28346718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60343041
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306014 eV

  energy without entropy =      -94.63306014  energy(sigma->0) =      -94.63306014
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3013: real time    8.3296
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.2814: real time   66.6312
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9641: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   75.5531: real time   75.9335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4386816E-06  (-0.1451450E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63025415
  -exchange      EXHF   =        88.51639433
  -V(xc)+E(xc)   XCENC  =       114.21856621
  PAW double counting   =      3724.77037969    -3734.28402384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60315471
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3157: real time    8.3356
    SETDIJ:  cpu time    0.0155: real time    0.0155
    TRIAL :  cpu time   66.3805: real time   66.5514
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9635: real time    0.9658
    --------------------------------------------
      LOOP:  cpu time   75.6790: real time   75.8721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4738704E-06  (-0.1439629E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62987273
  -exchange      EXHF   =        88.51638307
  -V(xc)+E(xc)   XCENC  =       114.21849369
  PAW double counting   =      3724.76975694    -3734.28340036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60345261
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306010 eV

  energy without entropy =      -94.63306010  energy(sigma->0) =      -94.63306010
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3143: real time    8.3344
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   66.3706: real time   66.5852
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9635: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   75.6560: real time   75.8931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1590784E-06  (-0.1297949E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055929 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63016724
  -exchange      EXHF   =        88.51639190
  -V(xc)+E(xc)   XCENC  =       114.21851356
  PAW double counting   =      3724.77021243    -3734.28385650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60318632
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306026 eV

  energy without entropy =      -94.63306026  energy(sigma->0) =      -94.63306026
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2535: real time    8.4533
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.2675: real time   66.6279
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   75.4934: real time   76.0560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3002424E-06  (-0.1472019E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055924 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63041782
  -exchange      EXHF   =        88.51639917
  -V(xc)+E(xc)   XCENC  =       114.21857819
  PAW double counting   =      3724.77056482    -3734.28420936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60300746
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3077: real time    8.3278
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.4337: real time   66.5956
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   75.7153: real time   75.8997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1564836E-06  (-0.1533588E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62977412
  -exchange      EXHF   =        88.51637964
  -V(xc)+E(xc)   XCENC  =       114.21845787
  PAW double counting   =      3724.76965579    -3734.28329890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60351260
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306041 eV

  energy without entropy =      -94.63306041  energy(sigma->0) =      -94.63306041
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3136: real time    8.3336
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.3470: real time   66.5510
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9643: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   75.6305: real time   75.8568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2865818E-06  (-0.1378852E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63039695
  -exchange      EXHF   =        88.51639866
  -V(xc)+E(xc)   XCENC  =       114.21857887
  PAW double counting   =      3724.77062588    -3734.28427019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60302887
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3217: real time    8.3418
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.1202: real time   66.4876
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9658: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.4124: real time   75.8023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3943396E-06  (-0.1459188E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62997128
  -exchange      EXHF   =        88.51638596
  -V(xc)+E(xc)   XCENC  =       114.21849849
  PAW double counting   =      3724.76989561    -3734.28353927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60336171
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306030 eV

  energy without entropy =      -94.63306030  energy(sigma->0) =      -94.63306030
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1903: real time    8.3562
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.4656: real time   66.6285
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   75.6264: real time   75.9575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3760306E-07  (-0.1246928E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011015
  -exchange      EXHF   =        88.51639009
  -V(xc)+E(xc)   XCENC  =       114.21852638
  PAW double counting   =      3724.77011612    -3734.28376001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325466
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306034 eV

  energy without entropy =      -94.63306034  energy(sigma->0) =      -94.63306034
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3220: real time    8.3421
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.3884: real time   66.5751
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9641: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   75.6809: real time   75.8901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3154673E-07  (-0.1267438E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63019905
  -exchange      EXHF   =        88.51639227
  -V(xc)+E(xc)   XCENC  =       114.21854438
  PAW double counting   =      3724.77031322    -3734.28395723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60318580
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306030 eV

  energy without entropy =      -94.63306030  energy(sigma->0) =      -94.63306030
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3135: real time    8.3426
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.3536: real time   66.7239
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.6385: real time   76.0401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6348719E-06  (-0.1146957E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000837
  -exchange      EXHF   =        88.51638708
  -V(xc)+E(xc)   XCENC  =       114.21851549
  PAW double counting   =      3724.76994830    -3734.28359209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334325
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306094 eV

  energy without entropy =      -94.63306094  energy(sigma->0) =      -94.63306094
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3159: real time    8.3434
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.4463: real time   66.7643
    CORREC:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   75.7311: real time   76.0791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4428457E-06  (-0.1075147E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008012
  -exchange      EXHF   =        88.51638919
  -V(xc)+E(xc)   XCENC  =       114.21852196
  PAW double counting   =      3724.77011657    -3734.28376034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60327966
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306050 eV

  energy without entropy =      -94.63306050  energy(sigma->0) =      -94.63306050
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3266: real time    8.3465
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   68.6985: real time   68.9127
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   77.9970: real time   78.2336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2012021E-06  (-0.1096761E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63015402
  -exchange      EXHF   =        88.51639095
  -V(xc)+E(xc)   XCENC  =       114.21853430
  PAW double counting   =      3724.77018720    -3734.28383116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60321987
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306070 eV

  energy without entropy =      -94.63306070  energy(sigma->0) =      -94.63306070
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3144: real time    8.3427
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.2802: real time   66.6586
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9649: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   75.5649: real time   75.9741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3407135E-06  (-0.1291444E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011694
  -exchange      EXHF   =        88.51639037
  -V(xc)+E(xc)   XCENC  =       114.21852423
  PAW double counting   =      3724.77010162    -3734.28374560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60324594
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306036 eV

  energy without entropy =      -94.63306036  energy(sigma->0) =      -94.63306036
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3183: real time    8.3463
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.2548: real time   66.5760
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9649: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   75.5438: real time   75.8954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4290087E-08  (-0.1340054E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007987
  -exchange      EXHF   =        88.51638888
  -V(xc)+E(xc)   XCENC  =       114.21853425
  PAW double counting   =      3724.77012368    -3734.28376745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329177
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306036 eV

  energy without entropy =      -94.63306036  energy(sigma->0) =      -94.63306036
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3264: real time    8.3463
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.4848: real time   66.7034
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9656: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.7811: real time   76.0220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1565932E-06  (-0.1174690E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007082
  -exchange      EXHF   =        88.51638879
  -V(xc)+E(xc)   XCENC  =       114.21850409
  PAW double counting   =      3724.77000213    -3734.28364607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60327054
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3164: real time    8.3440
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   66.0923: real time   66.4690
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9666: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   75.3830: real time   75.7896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5432548E-07  (-0.1059513E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63026491
  -exchange      EXHF   =        88.51639454
  -V(xc)+E(xc)   XCENC  =       114.21855265
  PAW double counting   =      3724.77039056    -3734.28403467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60313064
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3150: real time    8.3446
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.2353: real time   66.5754
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.5204: real time   75.8925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1840358E-06  (-0.1043268E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62996624
  -exchange      EXHF   =        88.51638545
  -V(xc)+E(xc)   XCENC  =       114.21850995
  PAW double counting   =      3724.76992724    -3734.28357070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60337799
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306039 eV

  energy without entropy =      -94.63306039  energy(sigma->0) =      -94.63306039
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3253: real time    8.3454
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.7237: real time   66.8868
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.0192: real time   76.2047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1455278E-06  (-0.1178474E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63017122
  -exchange      EXHF   =        88.51639195
  -V(xc)+E(xc)   XCENC  =       114.21854407
  PAW double counting   =      3724.77018914    -3734.28383319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60321319
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306053 eV

  energy without entropy =      -94.63306053  energy(sigma->0) =      -94.63306053
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3421: real time    8.3654
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.0936: real time   66.4696
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9707: real time    0.9732
    --------------------------------------------
      LOOP:  cpu time   75.4119: real time   75.8136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8091411E-07  (-0.1223262E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62996185
  -exchange      EXHF   =        88.51638538
  -V(xc)+E(xc)   XCENC  =       114.21849685
  PAW double counting   =      3724.76986507    -3734.28350874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60336907
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306045 eV

  energy without entropy =      -94.63306045  energy(sigma->0) =      -94.63306045
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3206: real time    8.3405
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.1714: real time   66.5219
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9646: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   75.4614: real time   75.8342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2505144E-06  (-0.1035316E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63027385
  -exchange      EXHF   =        88.51639494
  -V(xc)+E(xc)   XCENC  =       114.21856083
  PAW double counting   =      3724.77035331    -3734.28399759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60313024
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306070 eV

  energy without entropy =      -94.63306070  energy(sigma->0) =      -94.63306070
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3233: real time    8.3433
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.4223: real time   66.5848
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9649: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   75.7179: real time   75.9026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2331708E-06  (-0.1001491E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62993279
  -exchange      EXHF   =        88.51638469
  -V(xc)+E(xc)   XCENC  =       114.21849744
  PAW double counting   =      3724.76987169    -3734.28351515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60339825
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306047 eV

  energy without entropy =      -94.63306047  energy(sigma->0) =      -94.63306047
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3309: real time    8.3508
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.3996: real time   66.6130
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9651: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.7016: real time   75.9374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2063198E-06  (-0.1013264E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63017658
  -exchange      EXHF   =        88.51639195
  -V(xc)+E(xc)   XCENC  =       114.21854942
  PAW double counting   =      3724.77021396    -3734.28385806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60321328
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.1451: real time    8.3323
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.2514: real time   66.6177
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   75.3660: real time   75.9219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2938418E-06  (-0.9139615E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000467
  -exchange      EXHF   =        88.51638682
  -V(xc)+E(xc)   XCENC  =       114.21850666
  PAW double counting   =      3724.76995829    -3734.28360199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333741
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306038 eV

  energy without entropy =      -94.63306038  energy(sigma->0) =      -94.63306038
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3157: real time    8.3358
    SETDIJ:  cpu time    0.0019: real time    0.0020
    TRIAL :  cpu time   66.5294: real time   66.6916
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9698: real time    0.9722
    --------------------------------------------
      LOOP:  cpu time   75.8211: real time   76.0058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3374180E-06  (-0.1013389E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63018271
  -exchange      EXHF   =        88.51639195
  -V(xc)+E(xc)   XCENC  =       114.21854905
  PAW double counting   =      3724.77022040    -3734.28386442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60320689
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306072 eV

  energy without entropy =      -94.63306072  energy(sigma->0) =      -94.63306072
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3179: real time    8.3377
    SETDIJ:  cpu time    0.0248: real time    0.0249
    TRIAL :  cpu time   66.3178: real time   66.5237
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9664: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.6302: real time   75.8584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1625272E-06  (-0.9370962E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62997631
  -exchange      EXHF   =        88.51638628
  -V(xc)+E(xc)   XCENC  =       114.21849340
  PAW double counting   =      3724.76988516    -3734.28352882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335218
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3113: real time    8.3384
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.1833: real time   66.7162
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9656: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.4652: real time   76.0277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6288064E-07  (-0.9509748E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63022692
  -exchange      EXHF   =        88.51639344
  -V(xc)+E(xc)   XCENC  =       114.21855438
  PAW double counting   =      3724.77030593    -3734.28394997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60316938
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3191: real time    8.3423
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.3325: real time   66.5138
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.6201: real time   75.8270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2533020E-06  (-0.1285564E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008687
  -exchange      EXHF   =        88.51638905
  -V(xc)+E(xc)   XCENC  =       114.21850904
  PAW double counting   =      3724.77006244    -3734.28370628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325966
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306037 eV

  energy without entropy =      -94.63306037  energy(sigma->0) =      -94.63306037
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3175: real time    8.3396
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.5352: real time   66.7515
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9649: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.8239: real time   76.0659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1907879E-06  (-0.1154483E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010969
  -exchange      EXHF   =        88.51639035
  -V(xc)+E(xc)   XCENC  =       114.21853324
  PAW double counting   =      3724.77012857    -3734.28377240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326254
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3076: real time    8.3367
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.1949: real time   66.5766
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   75.4639: real time   75.8875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3313753E-06  (-0.9615235E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011406
  -exchange      EXHF   =        88.51638953
  -V(xc)+E(xc)   XCENC  =       114.21852500
  PAW double counting   =      3724.77015226    -3734.28379605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60324881
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306023 eV

  energy without entropy =      -94.63306023  energy(sigma->0) =      -94.63306023
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3159: real time    8.3382
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.4250: real time   66.7589
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9638: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   75.7079: real time   76.0665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3961627E-06  (-0.1120289E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63017834
  -exchange      EXHF   =        88.51639254
  -V(xc)+E(xc)   XCENC  =       114.21853440
  PAW double counting   =      3724.77014656    -3734.28379078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60319691
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3278: real time    8.3500
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.3791: real time   66.5838
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9648: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   75.6775: real time   75.9069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3868654E-06  (-0.1209296E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999967
  -exchange      EXHF   =        88.51638628
  -V(xc)+E(xc)   XCENC  =       114.21851969
  PAW double counting   =      3724.77001615    -3734.28365964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335496
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306024 eV

  energy without entropy =      -94.63306024  energy(sigma->0) =      -94.63306024
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3028: real time    8.3358
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   66.2590: real time   66.6419
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.5337: real time   75.9519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1950452E-06  (-0.1150316E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007894
  -exchange      EXHF   =        88.51638923
  -V(xc)+E(xc)   XCENC  =       114.21853083
  PAW double counting   =      3724.77008322    -3734.28372698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328969
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306043 eV

  energy without entropy =      -94.63306043  energy(sigma->0) =      -94.63306043
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3062: real time    8.3366
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.1823: real time   66.5250
    CORREC:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.4573: real time   75.8340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1115177E-06  (-0.1100847E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012435
  -exchange      EXHF   =        88.51639016
  -V(xc)+E(xc)   XCENC  =       114.21850904
  PAW double counting   =      3724.77006905    -3734.28371311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60322303
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306032 eV

  energy without entropy =      -94.63306032  energy(sigma->0) =      -94.63306032
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3446: real time    8.3657
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   66.4575: real time   66.6437
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9544: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   75.7632: real time   75.9855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7937342E-07  (-0.1174824E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63023859
  -exchange      EXHF   =        88.51639380
  -V(xc)+E(xc)   XCENC  =       114.21856192
  PAW double counting   =      3724.77033328    -3734.28397740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60316531
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306040 eV

  energy without entropy =      -94.63306040  energy(sigma->0) =      -94.63306040
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3149: real time    8.3360
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   66.2350: real time   66.6195
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9635: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   75.5177: real time   75.9258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2411757E-06  (-0.1198324E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62990810
  -exchange      EXHF   =        88.51638394
  -V(xc)+E(xc)   XCENC  =       114.21847847
  PAW double counting   =      3724.76983707    -3734.28348048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60340296
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306016 eV

  energy without entropy =      -94.63306016  energy(sigma->0) =      -94.63306016
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3082: real time    8.3377
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.1877: real time   66.5508
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9643: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   75.4658: real time   75.8609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3273090E-06  (-0.9733656E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63029121
  -exchange      EXHF   =        88.51639559
  -V(xc)+E(xc)   XCENC  =       114.21856532
  PAW double counting   =      3724.77041836    -3734.28406253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60311791
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306048 eV

  energy without entropy =      -94.63306048  energy(sigma->0) =      -94.63306048
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3206: real time    8.3428
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.2486: real time   66.4435
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9631: real time    0.9657
    --------------------------------------------
      LOOP:  cpu time   75.5362: real time   75.7558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1749295E-06  (-0.1107821E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002410
  -exchange      EXHF   =        88.51638720
  -V(xc)+E(xc)   XCENC  =       114.21850428
  PAW double counting   =      3724.76999522    -3734.28363889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331592
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306031 eV

  energy without entropy =      -94.63306031  energy(sigma->0) =      -94.63306031
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3333: real time    8.3594
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   66.4892: real time   66.7718
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9639: real time    0.9663
    --------------------------------------------
      LOOP:  cpu time   75.7929: real time   76.1039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2263641E-07  (-0.1047655E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012026
  -exchange      EXHF   =        88.51639028
  -V(xc)+E(xc)   XCENC  =       114.21852343
  PAW double counting   =      3724.77013335    -3734.28377727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60324172
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306029 eV

  energy without entropy =      -94.63306029  energy(sigma->0) =      -94.63306029
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3176: real time    8.3398
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.2089: real time   66.4127
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9637: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   75.4966: real time   75.7264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2237357E-06  (-0.1212870E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63021624
  -exchange      EXHF   =        88.51639328
  -V(xc)+E(xc)   XCENC  =       114.21856526
  PAW double counting   =      3724.77031446    -3734.28395854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60319063
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306051 eV

  energy without entropy =      -94.63306051  energy(sigma->0) =      -94.63306051
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3091: real time    8.3391
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.0879: real time   66.4755
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   75.3701: real time   75.7901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6067071E-06  (-0.1404207E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62982582
  -exchange      EXHF   =        88.51638146
  -V(xc)+E(xc)   XCENC  =       114.21846972
  PAW double counting   =      3724.76969050    -3734.28333379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60347388
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63305990 eV

  energy without entropy =      -94.63305990  energy(sigma->0) =      -94.63305990
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3037: real time    8.3327
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.4075: real time   66.7447
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.6817: real time   76.0503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4909739E-06  (-0.1153442E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63030941
  -exchange      EXHF   =        88.51639612
  -V(xc)+E(xc)   XCENC  =       114.21856228
  PAW double counting   =      3724.77038338    -3734.28402779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60309688
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306040 eV

  energy without entropy =      -94.63306040  energy(sigma->0) =      -94.63306040
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3161: real time    8.3390
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.5139: real time   66.7100
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   75.7991: real time   76.0207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3654031E-07  (-0.9689599E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006625
  -exchange      EXHF   =        88.51638834
  -V(xc)+E(xc)   XCENC  =       114.21851208
  PAW double counting   =      3724.77007061    -3734.28371431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328281
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306043 eV

  energy without entropy =      -94.63306043  energy(sigma->0) =      -94.63306043
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3076: real time    8.3379
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.1714: real time   66.5608
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9648: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   75.4488: real time   75.8710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5444826E-07  (-0.8989127E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010806
  -exchange      EXHF   =        88.51638980
  -V(xc)+E(xc)   XCENC  =       114.21853703
  PAW double counting   =      3724.77011917    -3734.28376303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326729
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3088: real time    8.3417
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.2933: real time   66.6368
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9627: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   75.5694: real time   75.9497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6275059E-08  (-0.1066970E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004565
  -exchange      EXHF   =        88.51638801
  -V(xc)+E(xc)   XCENC  =       114.21850788
  PAW double counting   =      3724.77003777    -3734.28368153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329888
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3152: real time    8.3365
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.5635: real time   66.7515
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9647: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   75.8471: real time   76.0589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1240096E-08  (-0.1063143E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63021032
  -exchange      EXHF   =        88.51639316
  -V(xc)+E(xc)   XCENC  =       114.21855653
  PAW double counting   =      3724.77027642    -3734.28392048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60318770
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3106: real time    8.3395
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.2404: real time   66.6142
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   75.5200: real time   75.9251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1542453E-06  (-0.1073190E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62996963
  -exchange      EXHF   =        88.51638591
  -V(xc)+E(xc)   XCENC  =       114.21850007
  PAW double counting   =      3724.76986452    -3734.28350820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60336492
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306034 eV

  energy without entropy =      -94.63306034  energy(sigma->0) =      -94.63306034
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3176: real time    8.3405
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.3899: real time   66.6017
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9663
    --------------------------------------------
      LOOP:  cpu time   75.6752: real time   75.9123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8998586E-07  (-0.1051955E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63014577
  -exchange      EXHF   =        88.51639101
  -V(xc)+E(xc)   XCENC  =       114.21852588
  PAW double counting   =      3724.77018625    -3734.28383014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60321957
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306043 eV

  energy without entropy =      -94.63306043  energy(sigma->0) =      -94.63306043
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3089: real time    8.3399
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.2286: real time   66.6230
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9637: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   75.5060: real time   75.9337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7395829E-07  (-0.1092291E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63017094
  -exchange      EXHF   =        88.51639166
  -V(xc)+E(xc)   XCENC  =       114.21853985
  PAW double counting   =      3724.77022757    -3734.28387151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60320904
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306050 eV

  energy without entropy =      -94.63306050  energy(sigma->0) =      -94.63306050
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2601: real time    8.4528
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.3669: real time   66.5481
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9626: real time    0.9658
    --------------------------------------------
      LOOP:  cpu time   75.5937: real time   75.9708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4025878E-07  (-0.1252814E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007632
  -exchange      EXHF   =        88.51638887
  -V(xc)+E(xc)   XCENC  =       114.21852551
  PAW double counting   =      3724.77005492    -3734.28369880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328663
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306054 eV

  energy without entropy =      -94.63306054  energy(sigma->0) =      -94.63306054
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3105: real time    8.3331
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.3937: real time   66.5991
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9625: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   75.6709: real time   75.9027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1310623E-06  (-0.1236986E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006213
  -exchange      EXHF   =        88.51638885
  -V(xc)+E(xc)   XCENC  =       114.21851891
  PAW double counting   =      3724.77003267    -3734.28367649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329413
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306041 eV

  energy without entropy =      -94.63306041  energy(sigma->0) =      -94.63306041
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time    8.3082: real time    8.3365
    SETDIJ:  cpu time    0.0299: real time    0.0300
    TRIAL :  cpu time   66.3870: real time   66.7668
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9590: real time    0.9712
    --------------------------------------------
      LOOP:  cpu time   75.6871: real time   76.1074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7183826E-07  (-0.9289777E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012300
  -exchange      EXHF   =        88.51639008
  -V(xc)+E(xc)   XCENC  =       114.21852422
  PAW double counting   =      3724.77016462    -3734.28380845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60323972
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306034 eV

  energy without entropy =      -94.63306034  energy(sigma->0) =      -94.63306034
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time    8.3168: real time    8.3379
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.4335: real time   66.7795
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9641: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   75.7183: real time   76.0877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3381388E-06  (-0.9365391E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63019265
  -exchange      EXHF   =        88.51639242
  -V(xc)+E(xc)   XCENC  =       114.21855749
  PAW double counting   =      3724.77022004    -3734.28386414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60320575
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time    8.3321: real time    8.3544
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.5410: real time   66.7375
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   75.8402: real time   76.0614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5129737E-06  (-0.1163959E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62991843
  -exchange      EXHF   =        88.51638412
  -V(xc)+E(xc)   XCENC  =       114.21848429
  PAW double counting   =      3724.76981147    -3734.28345498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60339855
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306017 eV

  energy without entropy =      -94.63306017  energy(sigma->0) =      -94.63306017
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time    8.3088: real time    8.3402
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.2973: real time   66.6791
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.5763: real time   75.9919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2673678E-06  (-0.1018294E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63021867
  -exchange      EXHF   =        88.51639327
  -V(xc)+E(xc)   XCENC  =       114.21855477
  PAW double counting   =      3724.77029104    -3734.28393511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60317764
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306043 eV

  energy without entropy =      -94.63306043  energy(sigma->0) =      -94.63306043
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time    8.3112: real time    8.3418
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.2522: real time   66.6146
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9643: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.5313: real time   75.9282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1273443E-06  (-0.9068197E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005427
  -exchange      EXHF   =        88.51638851
  -V(xc)+E(xc)   XCENC  =       114.21851068
  PAW double counting   =      3724.77000857    -3734.28365236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329334
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306031 eV

  energy without entropy =      -94.63306031  energy(sigma->0) =      -94.63306031
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time    8.3202: real time    8.3415
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.3403: real time   66.5260
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    1.1000: real time    1.1076
    --------------------------------------------
      LOOP:  cpu time   75.7649: real time   75.9795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1717153E-06  (-0.9325789E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63013525
  -exchange      EXHF   =        88.51639054
  -V(xc)+E(xc)   XCENC  =       114.21854743
  PAW double counting   =      3724.77018838    -3734.28383220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325128
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306048 eV

  energy without entropy =      -94.63306048  energy(sigma->0) =      -94.63306048
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time    8.3200: real time    8.3413
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.3427: real time   66.7423
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   75.6350: real time   76.0584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9283212E-08  (-0.9495276E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62995249
  -exchange      EXHF   =        88.51638545
  -V(xc)+E(xc)   XCENC  =       114.21849646
  PAW double counting   =      3724.76984374    -3734.28348738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60337818
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time    8.3128: real time    8.3430
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.1956: real time   66.5642
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9645: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   75.4780: real time   75.8793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8172219E-07  (-0.9825086E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63024552
  -exchange      EXHF   =        88.51639392
  -V(xc)+E(xc)   XCENC  =       114.21855763
  PAW double counting   =      3724.77031051    -3734.28395466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60315435
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time    8.3238: real time    8.3463
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.7289: real time   66.9130
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   76.0240: real time   76.2330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2088468E-06  (-0.1075322E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62997862
  -exchange      EXHF   =        88.51638580
  -V(xc)+E(xc)   XCENC  =       114.21849834
  PAW double counting   =      3724.76991370    -3734.28355731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335417
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306036 eV

  energy without entropy =      -94.63306036  energy(sigma->0) =      -94.63306036
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time    8.3181: real time    8.3403
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.4344: real time   66.8185
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9676: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   75.7247: real time   76.1334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2103902E-06  (-0.8707380E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63015294
  -exchange      EXHF   =        88.51639126
  -V(xc)+E(xc)   XCENC  =       114.21854938
  PAW double counting   =      3724.77021003    -3734.28385392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60323628
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time    8.3121: real time    8.3429
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.2492: real time   66.6271
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9641: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   75.5294: real time   75.9405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6822120E-07  (-0.9334300E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005182
  -exchange      EXHF   =        88.51638852
  -V(xc)+E(xc)   XCENC  =       114.21851349
  PAW double counting   =      3724.76998448    -3734.28362835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329872
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306050 eV

  energy without entropy =      -94.63306050  energy(sigma->0) =      -94.63306050
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time    8.3216: real time    8.3442
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.5240: real time   66.7591
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9704
    --------------------------------------------
      LOOP:  cpu time   75.8173: real time   76.0788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4879439E-09  (-0.1086758E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011218
  -exchange      EXHF   =        88.51638974
  -V(xc)+E(xc)   XCENC  =       114.21852494
  PAW double counting   =      3724.77011382    -3734.28375770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325102
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306050 eV

  energy without entropy =      -94.63306050  energy(sigma->0) =      -94.63306050
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time    8.3200: real time    8.3412
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.4087: real time   66.6451
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.6986: real time   75.9586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2706747E-07  (-0.9899843E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63009847
  -exchange      EXHF   =        88.51639016
  -V(xc)+E(xc)   XCENC  =       114.21853332
  PAW double counting   =      3724.77009620    -3734.28374004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60327360
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306053 eV

  energy without entropy =      -94.63306053  energy(sigma->0) =      -94.63306053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time    8.2913: real time    8.4645
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.1586: real time   66.5419
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.4185: real time   75.9775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1416083E-07  (-0.9039223E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63009688
  -exchange      EXHF   =        88.51638938
  -V(xc)+E(xc)   XCENC  =       114.21852709
  PAW double counting   =      3724.77008377    -3734.28372760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326821
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306054 eV

  energy without entropy =      -94.63306054  energy(sigma->0) =      -94.63306054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time    8.3172: real time    8.3399
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.2086: real time   66.3926
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9653: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   75.4950: real time   75.7042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1401104E-06  (-0.7846743E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006544
  -exchange      EXHF   =        88.51638879
  -V(xc)+E(xc)   XCENC  =       114.21852654
  PAW double counting   =      3724.77000343    -3734.28364727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329863
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time    8.3127: real time    8.3363
    SETDIJ:  cpu time    0.0328: real time    0.0329
    TRIAL :  cpu time   66.2860: real time   66.5013
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9578: real time    0.9711
    --------------------------------------------
      LOOP:  cpu time   75.5921: real time   75.8443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9829500E-07  (-0.7922331E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002982
  -exchange      EXHF   =        88.51638759
  -V(xc)+E(xc)   XCENC  =       114.21851239
  PAW double counting   =      3724.77003038    -3734.28367397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331906
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306059 eV

  energy without entropy =      -94.63306059  energy(sigma->0) =      -94.63306059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time    8.3229: real time    8.3462
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   66.3135: real time   66.7110
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9656: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.6097: real time   76.0330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5239735E-07  (-0.8460563E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63022465
  -exchange      EXHF   =        88.51639336
  -V(xc)+E(xc)   XCENC  =       114.21854515
  PAW double counting   =      3724.77027271    -3734.28391685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60316217
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306053 eV

  energy without entropy =      -94.63306053  energy(sigma->0) =      -94.63306053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time    8.1845: real time    8.3533
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.3740: real time   66.5585
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9638: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.5268: real time   75.8840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1427011E-06  (-0.8777024E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004994
  -exchange      EXHF   =        88.51638815
  -V(xc)+E(xc)   XCENC  =       114.21852169
  PAW double counting   =      3724.77001713    -3734.28366086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330847
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306039 eV

  energy without entropy =      -94.63306039  energy(sigma->0) =      -94.63306039
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time    8.3235: real time    8.3447
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.3645: real time   66.5714
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9649: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.6577: real time   75.8885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954172E-06  (-0.8157421E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006319
  -exchange      EXHF   =        88.51638867
  -V(xc)+E(xc)   XCENC  =       114.21852023
  PAW double counting   =      3724.77002087    -3734.28366468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329439
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306059 eV

  energy without entropy =      -94.63306059  energy(sigma->0) =      -94.63306059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time    8.3102: real time    8.3431
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.5623: real time   66.7897
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9641: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   75.8415: real time   76.1043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1601011E-06  (-0.8208537E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63016274
  -exchange      EXHF   =        88.51639126
  -V(xc)+E(xc)   XCENC  =       114.21853605
  PAW double counting   =      3724.77018995    -3734.28383399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60321288
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306043 eV

  energy without entropy =      -94.63306043  energy(sigma->0) =      -94.63306043
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time    8.3223: real time    8.3445
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.2864: real time   66.5243
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9494: real time    1.1154
    --------------------------------------------
      LOOP:  cpu time   75.5639: real time   75.9900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1553958E-06  (-0.8711374E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008106
  -exchange      EXHF   =        88.51638897
  -V(xc)+E(xc)   XCENC  =       114.21852821
  PAW double counting   =      3724.77004098    -3734.28368484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328474
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time    8.3221: real time    8.3454
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.2969: real time   66.6970
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9676: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   75.5912: real time   76.0172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1591288E-06  (-0.8044049E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003512
  -exchange      EXHF   =        88.51638776
  -V(xc)+E(xc)   XCENC  =       114.21852814
  PAW double counting   =      3724.76999637    -3734.28364009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332940
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306042 eV

  energy without entropy =      -94.63306042  energy(sigma->0) =      -94.63306042
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time    8.3232: real time    8.3456
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.3169: real time   66.5007
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9947: real time    0.9982
    --------------------------------------------
      LOOP:  cpu time   75.6394: real time   75.8491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1734834E-06  (-0.5828094E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004173
  -exchange      EXHF   =        88.51638788
  -V(xc)+E(xc)   XCENC  =       114.21851686
  PAW double counting   =      3724.77000681    -3734.28365055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331142
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306025 eV

  energy without entropy =      -94.63306025  energy(sigma->0) =      -94.63306025
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time    8.3209: real time    8.3419
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.3371: real time   66.5634
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.6281: real time   75.8779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5278998E-06  (-0.7551902E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63016332
  -exchange      EXHF   =        88.51639132
  -V(xc)+E(xc)   XCENC  =       114.21854656
  PAW double counting   =      3724.77017542    -3734.28381947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60322319
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306078 eV

  energy without entropy =      -94.63306078  energy(sigma->0) =      -94.63306078
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time    8.3104: real time    8.3389
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.4419: real time   66.8715
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   75.7210: real time   76.1815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4428789E-06  (-0.8330341E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62997907
  -exchange      EXHF   =        88.51638625
  -V(xc)+E(xc)   XCENC  =       114.21849840
  PAW double counting   =      3724.76988008    -3734.28352374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335416
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306033 eV

  energy without entropy =      -94.63306033  energy(sigma->0) =      -94.63306033
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time    8.3175: real time    8.3408
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.6375: real time   66.8210
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9722: real time    0.9751
    --------------------------------------------
      LOOP:  cpu time   75.9304: real time   76.1400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1585649E-06  (-0.7784282E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63016412
  -exchange      EXHF   =        88.51639180
  -V(xc)+E(xc)   XCENC  =       114.21855812
  PAW double counting   =      3724.77020681    -3734.28385072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60323428
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time    8.3211: real time    8.3450
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.3909: real time   66.6074
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   75.6810: real time   75.9238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9438963E-07  (-0.7574351E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000264
  -exchange      EXHF   =        88.51638675
  -V(xc)+E(xc)   XCENC  =       114.21850231
  PAW double counting   =      3724.76990714    -3734.28355080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333526
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306059 eV

  energy without entropy =      -94.63306059  energy(sigma->0) =      -94.63306059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time    8.3127: real time    8.3432
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.1417: real time   66.5403
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9638: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.4252: real time   75.8579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4088452E-07  (-0.7455636E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012228
  -exchange      EXHF   =        88.51639022
  -V(xc)+E(xc)   XCENC  =       114.21853842
  PAW double counting   =      3724.77011148    -3734.28375543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325486
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306055 eV

  energy without entropy =      -94.63306055  energy(sigma->0) =      -94.63306055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time    8.2272: real time    8.4143
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.3729: real time   66.5570
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9656: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.5697: real time   75.9433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1279591E-06  (-0.7442033E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004988
  -exchange      EXHF   =        88.51638815
  -V(xc)+E(xc)   XCENC  =       114.21852063
  PAW double counting   =      3724.77001856    -3734.28366228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330750
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306042 eV

  energy without entropy =      -94.63306042  energy(sigma->0) =      -94.63306042
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time    8.3154: real time    8.3367
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.3380: real time   66.5460
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9653: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.6235: real time   75.8553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7495237E-07  (-0.7653187E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011697
  -exchange      EXHF   =        88.51639038
  -V(xc)+E(xc)   XCENC  =       114.21854128
  PAW double counting   =      3724.77007788    -3734.28372186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326295
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306034 eV

  energy without entropy =      -94.63306034  energy(sigma->0) =      -94.63306034
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time    8.3137: real time    8.3438
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.2536: real time   66.6364
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9586: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.5292: real time   75.9534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1172375E-06  (-0.7211197E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62995916
  -exchange      EXHF   =        88.51638549
  -V(xc)+E(xc)   XCENC  =       114.21850049
  PAW double counting   =      3724.76989341    -3734.28353695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60337565
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306046 eV

  energy without entropy =      -94.63306046  energy(sigma->0) =      -94.63306046
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time    8.3239: real time    8.3465
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.3868: real time   66.7299
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9630: real time    0.9654
    --------------------------------------------
      LOOP:  cpu time   75.6768: real time   76.0449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1065109E-07  (-0.6834291E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63019525
  -exchange      EXHF   =        88.51639250
  -V(xc)+E(xc)   XCENC  =       114.21854791
  PAW double counting   =      3724.77020955    -3734.28385363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60319342
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306045 eV

  energy without entropy =      -94.63306045  energy(sigma->0) =      -94.63306045
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time    8.3392: real time    8.3623
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.5002: real time   66.6990
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9620: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   75.8074: real time   76.0345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3373120E-06  (-0.7432978E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008148
  -exchange      EXHF   =        88.51638905
  -V(xc)+E(xc)   XCENC  =       114.21852815
  PAW double counting   =      3724.77002639    -3734.28367021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328459
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306079 eV

  energy without entropy =      -94.63306079  energy(sigma->0) =      -94.63306079
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time    8.3097: real time    8.3400
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.2569: real time   66.5540
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9636: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   75.5327: real time   75.8642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4061726E-06  (-0.6843708E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999991
  -exchange      EXHF   =        88.51638660
  -V(xc)+E(xc)   XCENC  =       114.21850078
  PAW double counting   =      3724.76994394    -3734.28358755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333614
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306038 eV

  energy without entropy =      -94.63306038  energy(sigma->0) =      -94.63306038
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time    8.3229: real time    8.3441
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3451: real time   66.5749
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9666: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   75.6392: real time   75.8928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1899552E-06  (-0.6538833E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63022483
  -exchange      EXHF   =        88.51639347
  -V(xc)+E(xc)   XCENC  =       114.21856615
  PAW double counting   =      3724.77028394    -3734.28392803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60318318
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time    8.3111: real time    8.3406
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2469: real time   66.6275
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9422: real time    1.1182
    --------------------------------------------
      LOOP:  cpu time   75.5036: real time   76.0898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1588855E-06  (-0.6968153E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62994597
  -exchange      EXHF   =        88.51638489
  -V(xc)+E(xc)   XCENC  =       114.21847558
  PAW double counting   =      3724.76984950    -3734.28349306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60336327
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306041 eV

  energy without entropy =      -94.63306041  energy(sigma->0) =      -94.63306041
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time    8.3236: real time    8.3461
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7560: real time   66.9407
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9673: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   76.0480: real time   76.2576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5028546E-06  (-0.6542219E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63028595
  -exchange      EXHF   =        88.51639548
  -V(xc)+E(xc)   XCENC  =       114.21857273
  PAW double counting   =      3724.77036145    -3734.28400576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60313077
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306091 eV

  energy without entropy =      -94.63306091  energy(sigma->0) =      -94.63306091
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time    8.3214: real time    8.3447
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.5975: real time   66.8135
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9949: real time    0.9990
    --------------------------------------------
      LOOP:  cpu time   75.9167: real time   76.1602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5852767E-06  (-0.6524697E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62996943
  -exchange      EXHF   =        88.51638578
  -V(xc)+E(xc)   XCENC  =       114.21851551
  PAW double counting   =      3724.76988237    -3734.28352595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60338052
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306033 eV

  energy without entropy =      -94.63306033  energy(sigma->0) =      -94.63306033
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time    8.3086: real time    8.3392
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.0837: real time   66.4631
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9676: real time    0.9711
    --------------------------------------------
      LOOP:  cpu time   75.3622: real time   75.7758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1272747E-06  (-0.6313179E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62997650
  -exchange      EXHF   =        88.51638589
  -V(xc)+E(xc)   XCENC  =       114.21849611
  PAW double counting   =      3724.76989782    -3734.28354147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335395
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306020 eV

  energy without entropy =      -94.63306020  energy(sigma->0) =      -94.63306020
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time    8.3150: real time    8.3435
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.4293: real time   66.7656
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9665: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   75.7142: real time   76.0813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5118131E-06  (-0.6666187E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63026510
  -exchange      EXHF   =        88.51639462
  -V(xc)+E(xc)   XCENC  =       114.21858947
  PAW double counting   =      3724.77033289    -3734.28397717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60316734
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306071 eV

  energy without entropy =      -94.63306071  energy(sigma->0) =      -94.63306071
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time    8.3173: real time    8.3410
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.5576: real time   66.7552
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9598: real time    0.9720
    --------------------------------------------
      LOOP:  cpu time   75.8380: real time   76.0715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6045566E-06  (-0.7075169E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62982944
  -exchange      EXHF   =        88.51638171
  -V(xc)+E(xc)   XCENC  =       114.21845861
  PAW double counting   =      3724.76963700    -3734.28328037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60345952
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306011 eV

  energy without entropy =      -94.63306011  energy(sigma->0) =      -94.63306011
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time    8.3192: real time    8.3419
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2788: real time   66.6151
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9668: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   75.5685: real time   75.9299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4140379E-06  (-0.5332612E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63022155
  -exchange      EXHF   =        88.51639353
  -V(xc)+E(xc)   XCENC  =       114.21856616
  PAW double counting   =      3724.77025430    -3734.28389847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60318639
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time    8.3235: real time    8.3460
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.5414: real time   66.7746
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9694: real time    0.9718
    --------------------------------------------
      LOOP:  cpu time   75.8381: real time   76.0960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2323350E-07  (-0.6595618E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004186
  -exchange      EXHF   =        88.51638765
  -V(xc)+E(xc)   XCENC  =       114.21852610
  PAW double counting   =      3724.76998619    -3734.28362987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332065
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306055 eV

  energy without entropy =      -94.63306055  energy(sigma->0) =      -94.63306055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time    8.2071: real time    8.3975
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.0987: real time   66.4808
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9643: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.2736: real time   75.8500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2357456E-07  (-0.6131237E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62996325
  -exchange      EXHF   =        88.51638581
  -V(xc)+E(xc)   XCENC  =       114.21848696
  PAW double counting   =      3724.76986456    -3734.28350815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335836
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time    8.3198: real time    8.3411
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.4994: real time   66.6846
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9671: real time    0.9695
    --------------------------------------------
      LOOP:  cpu time   75.7906: real time   75.9995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184940E-06  (-0.5968039E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63029539
  -exchange      EXHF   =        88.51639558
  -V(xc)+E(xc)   XCENC  =       114.21858608
  PAW double counting   =      3724.77037303    -3734.28401735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60313450
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time    8.3222: real time    8.3444
    SETDIJ:  cpu time    0.0423: real time    0.0424
    TRIAL :  cpu time   66.4784: real time   66.6948
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9609: real time    0.9746
    --------------------------------------------
      LOOP:  cpu time   75.8066: real time   76.0589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2544243E-06  (-0.5890981E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62987262
  -exchange      EXHF   =        88.51638278
  -V(xc)+E(xc)   XCENC  =       114.21847442
  PAW double counting   =      3724.76973968    -3734.28338300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60343355
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306039 eV

  energy without entropy =      -94.63306039  energy(sigma->0) =      -94.63306039
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time    8.3176: real time    8.3398
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3357: real time   66.7317
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9689: real time    0.9713
    --------------------------------------------
      LOOP:  cpu time   75.6261: real time   76.0468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3754153E-06  (-0.5274484E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63017591
  -exchange      EXHF   =        88.51639220
  -V(xc)+E(xc)   XCENC  =       114.21855150
  PAW double counting   =      3724.77017168    -3734.28381571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60321643
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306076 eV

  energy without entropy =      -94.63306076  energy(sigma->0) =      -94.63306076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time    8.1911: real time    8.3599
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.4240: real time   66.6084
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9659: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.5845: real time   75.9401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1171456E-06  (-0.6328959E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007343
  -exchange      EXHF   =        88.51638857
  -V(xc)+E(xc)   XCENC  =       114.21853233
  PAW double counting   =      3724.77004244    -3734.28368622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329623
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time    8.3247: real time    8.3476
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.3579: real time   66.5640
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9647: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.6512: real time   75.8837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8696225E-07  (-0.6970456E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001027
  -exchange      EXHF   =        88.51638691
  -V(xc)+E(xc)   XCENC  =       114.21851119
  PAW double counting   =      3724.76992124    -3734.28356498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333656
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time    8.3195: real time    8.3479
    SETDIJ:  cpu time    0.0063: real time    0.0063
    TRIAL :  cpu time   66.1753: real time   66.5744
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9673: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   75.4717: real time   75.9017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1096523E-06  (-0.5718702E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010980
  -exchange      EXHF   =        88.51639005
  -V(xc)+E(xc)   XCENC  =       114.21852371
  PAW double counting   =      3724.77009297    -3734.28373688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325241
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306045 eV

  energy without entropy =      -94.63306045  energy(sigma->0) =      -94.63306045
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time    8.3142: real time    8.3427
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.3376: real time   66.6791
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    1.0937: real time    1.0965
    --------------------------------------------
      LOOP:  cpu time   75.7496: real time   76.1223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3168607E-06  (-0.5789980E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63017724
  -exchange      EXHF   =        88.51639191
  -V(xc)+E(xc)   XCENC  =       114.21854260
  PAW double counting   =      3724.77019280    -3734.28383682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60320592
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306077 eV

  energy without entropy =      -94.63306077  energy(sigma->0) =      -94.63306077
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time    8.3216: real time    8.3441
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.4275: real time   66.6262
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   75.7180: real time   75.9416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2155002E-06  (-0.4935262E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001600
  -exchange      EXHF   =        88.51638726
  -V(xc)+E(xc)   XCENC  =       114.21851370
  PAW double counting   =      3724.76995397    -3734.28359763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333375
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306055 eV

  energy without entropy =      -94.63306055  energy(sigma->0) =      -94.63306055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time    8.3111: real time    8.3409
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.3093: real time   66.7031
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9955: real time    0.9980
    --------------------------------------------
      LOOP:  cpu time   75.6213: real time   76.0474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6602022E-07  (-0.4956837E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012750
  -exchange      EXHF   =        88.51639062
  -V(xc)+E(xc)   XCENC  =       114.21855314
  PAW double counting   =      3724.77011361    -3734.28375753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326486
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time    8.3076: real time    8.3391
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.3165: real time   66.6579
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9630: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   75.5918: real time   75.9684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3500418E-07  (-0.5634285E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62997696
  -exchange      EXHF   =        88.51638587
  -V(xc)+E(xc)   XCENC  =       114.21850592
  PAW double counting   =      3724.76986574    -3734.28350939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60336375
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time    8.3188: real time    8.3398
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.6213: real time   66.8047
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9644: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   75.9097: real time   76.1166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2358370E-06  (-0.4639538E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004733
  -exchange      EXHF   =        88.51638811
  -V(xc)+E(xc)   XCENC  =       114.21852550
  PAW double counting   =      3724.77000684    -3734.28365061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331484
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306041 eV

  energy without entropy =      -94.63306041  energy(sigma->0) =      -94.63306041
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time    8.3223: real time    8.3438
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2009: real time   66.3831
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.4925: real time   75.6986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1240510E-06  (-0.4853586E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012642
  -exchange      EXHF   =        88.51639059
  -V(xc)+E(xc)   XCENC  =       114.21855229
  PAW double counting   =      3724.77008518    -3734.28372914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326495
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306054 eV

  energy without entropy =      -94.63306054  energy(sigma->0) =      -94.63306054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time    8.3178: real time    8.3393
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.4058: real time   66.5873
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9647: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   75.6925: real time   75.8979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1741773E-07  (-0.4266511E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62997339
  -exchange      EXHF   =        88.51638601
  -V(xc)+E(xc)   XCENC  =       114.21849540
  PAW double counting   =      3724.76986035    -3734.28350395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335688
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time    8.3168: real time    8.3386
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.2348: real time   66.4148
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.5254: real time   75.7297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9718542E-07  (-0.4554764E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63013560
  -exchange      EXHF   =        88.51639077
  -V(xc)+E(xc)   XCENC  =       114.21855022
  PAW double counting   =      3724.77011788    -3734.28376181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325402
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time    8.3230: real time    8.3429
    SETDIJ:  cpu time    0.1123: real time    0.1129
    TRIAL :  cpu time   66.3620: real time   66.5951
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.7657: real time   76.0216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8215193E-07  (-0.5032351E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001267
  -exchange      EXHF   =        88.51638702
  -V(xc)+E(xc)   XCENC  =       114.21850551
  PAW double counting   =      3724.76993228    -3734.28357589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332873
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time    8.3226: real time    8.3465
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2682: real time   66.4885
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9643: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   75.5594: real time   75.8061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9037149E-07  (-0.5119692E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63017921
  -exchange      EXHF   =        88.51639202
  -V(xc)+E(xc)   XCENC  =       114.21854820
  PAW double counting   =      3724.77014619    -3734.28379031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60320945
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time    8.3206: real time    8.3467
    SETDIJ:  cpu time    0.0197: real time    0.0198
    TRIAL :  cpu time   66.2246: real time   66.4439
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.5341: real time   75.7821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2130264E-07  (-0.4684053E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000818
  -exchange      EXHF   =        88.51638691
  -V(xc)+E(xc)   XCENC  =       114.21851176
  PAW double counting   =      3724.76994302    -3734.28358667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333942
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time    8.3143: real time    8.3393
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.3013: real time   66.5197
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9640: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   75.5835: real time   75.8296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9592259E-07  (-0.4452907E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007189
  -exchange      EXHF   =        88.51638879
  -V(xc)+E(xc)   XCENC  =       114.21853235
  PAW double counting   =      3724.77003980    -3734.28368357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329798
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306059 eV

  energy without entropy =      -94.63306059  energy(sigma->0) =      -94.63306059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time    8.3224: real time    8.3453
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.1611: real time   66.3732
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9659: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.4539: real time   75.6917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7576091E-08  (-0.4798068E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010592
  -exchange      EXHF   =        88.51638999
  -V(xc)+E(xc)   XCENC  =       114.21853661
  PAW double counting   =      3724.77004731    -3734.28369124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326923
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time    8.3150: real time    8.3379
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.4066: real time   66.6212
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9666: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   75.6932: real time   75.9332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1191675E-06  (-0.5064922E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001361
  -exchange      EXHF   =        88.51638705
  -V(xc)+E(xc)   XCENC  =       114.21853712
  PAW double counting   =      3724.76993931    -3734.28358296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335927
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306046 eV

  energy without entropy =      -94.63306046  energy(sigma->0) =      -94.63306046
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time    8.3230: real time    8.3467
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2934: real time   66.5000
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9659: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.5854: real time   75.8182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2094871E-06  (-0.4347430E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62996036
  -exchange      EXHF   =        88.51638555
  -V(xc)+E(xc)   XCENC  =       114.21848201
  PAW double counting   =      3724.76982618    -3734.28346980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335574
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306025 eV

  energy without entropy =      -94.63306025  energy(sigma->0) =      -94.63306025
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time    8.3221: real time    8.3426
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.1934: real time   66.3714
    CORREC:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.4859: real time   75.6869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5828451E-06  (-0.4871838E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63022764
  -exchange      EXHF   =        88.51639342
  -V(xc)+E(xc)   XCENC  =       114.21858152
  PAW double counting   =      3724.77027145    -3734.28391560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60319590
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306083 eV

  energy without entropy =      -94.63306083  energy(sigma->0) =      -94.63306083
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time    8.3223: real time    8.3447
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.3533: real time   66.5336
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.6462: real time   75.8514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3682508E-06  (-0.4927296E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62991627
  -exchange      EXHF   =        88.51638428
  -V(xc)+E(xc)   XCENC  =       114.21848491
  PAW double counting   =      3724.76976853    -3734.28341208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60340175
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306047 eV

  energy without entropy =      -94.63306047  energy(sigma->0) =      -94.63306047
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time    8.3149: real time    8.3377
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.2487: real time   66.4301
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9644: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.5340: real time   75.7423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8748930E-07  (-0.4170870E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012979
  -exchange      EXHF   =        88.51639065
  -V(xc)+E(xc)   XCENC  =       114.21853907
  PAW double counting   =      3724.77009732    -3734.28374128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60324843
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306055 eV

  energy without entropy =      -94.63306055  energy(sigma->0) =      -94.63306055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time    8.3222: real time    8.3433
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3419: real time   66.5240
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9644: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.6316: real time   75.8389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4683852E-07  (-0.4469384E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010585
  -exchange      EXHF   =        88.51638977
  -V(xc)+E(xc)   XCENC  =       114.21853887
  PAW double counting   =      3724.77007325    -3734.28371711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60327144
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time    8.3238: real time    8.3460
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.4896: real time   66.6737
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.7830: real time   75.9919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1144781E-07  (-0.5032985E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999668
  -exchange      EXHF   =        88.51638675
  -V(xc)+E(xc)   XCENC  =       114.21851320
  PAW double counting   =      3724.76989675    -3734.28354042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335212
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time    8.3229: real time    8.3458
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.1552: real time   66.3387
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9667: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.4493: real time   75.6582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1051440E-06  (-0.4863420E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63009863
  -exchange      EXHF   =        88.51638969
  -V(xc)+E(xc)   XCENC  =       114.21854109
  PAW double counting   =      3724.77005909    -3734.28370293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328073
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306051 eV

  energy without entropy =      -94.63306051  energy(sigma->0) =      -94.63306051
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time    8.3203: real time    8.3434
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.4648: real time   66.6482
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.7545: real time   75.9635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141098E-07  (-0.4896366E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000700
  -exchange      EXHF   =        88.51638686
  -V(xc)+E(xc)   XCENC  =       114.21852279
  PAW double counting   =      3724.76992203    -3734.28356565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335146
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time    8.3176: real time    8.3406
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.2291: real time   66.4131
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   75.5167: real time   75.7261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4668118E-07  (-0.4494510E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004231
  -exchange      EXHF   =        88.51638783
  -V(xc)+E(xc)   XCENC  =       114.21850396
  PAW double counting   =      3724.76996976    -3734.28361351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329811
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306047 eV

  energy without entropy =      -94.63306047  energy(sigma->0) =      -94.63306047
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time    8.3109: real time    8.3343
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.5107: real time   66.6933
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9649: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.7899: real time   76.0002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1779122E-06  (-0.3755614E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63019995
  -exchange      EXHF   =        88.51639261
  -V(xc)+E(xc)   XCENC  =       114.21857729
  PAW double counting   =      3724.77020350    -3734.28384759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60321841
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time    8.3164: real time    8.3378
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.5938: real time   66.7798
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.8789: real time   76.0889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3544856E-06  (-0.3713215E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62990758
  -exchange      EXHF   =        88.51638400
  -V(xc)+E(xc)   XCENC  =       114.21848293
  PAW double counting   =      3724.76975167    -3734.28339517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60340805
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306029 eV

  energy without entropy =      -94.63306029  energy(sigma->0) =      -94.63306029
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time    8.3110: real time    8.3324
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.2301: real time   66.4129
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9668: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.5120: real time   75.7187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3505106E-06  (-0.4041570E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011801
  -exchange      EXHF   =        88.51639022
  -V(xc)+E(xc)   XCENC  =       114.21854601
  PAW double counting   =      3724.77008519    -3734.28372909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326686
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time    8.3117: real time    8.3349
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.4814: real time   66.6629
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9659: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.7630: real time   75.9700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1533940E-06  (-0.4773216E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004913
  -exchange      EXHF   =        88.51638824
  -V(xc)+E(xc)   XCENC  =       114.21853122
  PAW double counting   =      3724.76996567    -3734.28360947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331892
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time    8.3145: real time    8.3381
    SETDIJ:  cpu time    0.1043: real time    0.1046
    TRIAL :  cpu time   66.2643: real time   66.4473
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.6510: real time   75.8609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1638959E-06  (-0.4337603E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000540
  -exchange      EXHF   =        88.51638689
  -V(xc)+E(xc)   XCENC  =       114.21850938
  PAW double counting   =      3724.76991792    -3734.28356157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333978
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time    8.3135: real time    8.3368
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.2646: real time   66.4477
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9663: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.5491: real time   75.7579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7233893E-07  (-0.4029142E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63013310
  -exchange      EXHF   =        88.51639071
  -V(xc)+E(xc)   XCENC  =       114.21855248
  PAW double counting   =      3724.77008574    -3734.28372970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325876
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306073 eV

  energy without entropy =      -94.63306073  energy(sigma->0) =      -94.63306073
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time    8.3132: real time    8.3354
    SETDIJ:  cpu time    0.0261: real time    0.0261
    TRIAL :  cpu time   66.3994: real time   66.5833
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   75.7067: real time   75.9168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1870485E-06  (-0.3770290E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62998664
  -exchange      EXHF   =        88.51638617
  -V(xc)+E(xc)   XCENC  =       114.21849721
  PAW double counting   =      3724.76989425    -3734.28353786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334557
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306054 eV

  energy without entropy =      -94.63306054  energy(sigma->0) =      -94.63306054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time    8.3140: real time    8.3351
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.3645: real time   66.5522
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   75.6499: real time   75.8611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794606E-06  (-0.3112583E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012605
  -exchange      EXHF   =        88.51639065
  -V(xc)+E(xc)   XCENC  =       114.21854870
  PAW double counting   =      3724.77009484    -3734.28373878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326199
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306072 eV

  energy without entropy =      -94.63306072  energy(sigma->0) =      -94.63306072
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time    8.3131: real time    8.3343
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.3881: real time   66.5742
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9722: real time    0.9747
    --------------------------------------------
      LOOP:  cpu time   75.6782: real time   75.8879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2255861E-06  (-0.3778012E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005516
  -exchange      EXHF   =        88.51638839
  -V(xc)+E(xc)   XCENC  =       114.21851265
  PAW double counting   =      3724.76997352    -3734.28361733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329447
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time    8.3121: real time    8.3347
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.3102: real time   66.4933
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9667: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.5925: real time   75.8008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2298675E-06  (-0.4816135E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011995
  -exchange      EXHF   =        88.51639010
  -V(xc)+E(xc)   XCENC  =       114.21855792
  PAW double counting   =      3724.77009018    -3734.28373409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60327678
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306072 eV

  energy without entropy =      -94.63306072  energy(sigma->0) =      -94.63306072
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time    8.3136: real time    8.3359
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.4163: real time   66.6001
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9661: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.7006: real time   75.9090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2969018E-06  (-0.4701637E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62993098
  -exchange      EXHF   =        88.51638477
  -V(xc)+E(xc)   XCENC  =       114.21848721
  PAW double counting   =      3724.76979433    -3734.28343786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60338981
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306043 eV

  energy without entropy =      -94.63306043  energy(sigma->0) =      -94.63306043
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time    8.3102: real time    8.3337
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.4016: real time   66.5836
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   75.6800: real time   75.8880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3763898E-06  (-0.4400823E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63014287
  -exchange      EXHF   =        88.51639096
  -V(xc)+E(xc)   XCENC  =       114.21856059
  PAW double counting   =      3724.77012147    -3734.28376542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325744
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306080 eV

  energy without entropy =      -94.63306080  energy(sigma->0) =      -94.63306080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time    8.3108: real time    8.3338
    SETDIJ:  cpu time    0.0883: real time    0.0885
    TRIAL :  cpu time   66.3759: real time   66.5580
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9651: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.7425: real time   75.9513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1328835E-06  (-0.3407917E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62998547
  -exchange      EXHF   =        88.51638643
  -V(xc)+E(xc)   XCENC  =       114.21851195
  PAW double counting   =      3724.76987369    -3734.28351726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60336191
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time    8.3164: real time    8.3373
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3034: real time   66.4863
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9649: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   75.5878: real time   75.7941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4714593E-07  (-0.3169637E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005426
  -exchange      EXHF   =        88.51638827
  -V(xc)+E(xc)   XCENC  =       114.21852255
  PAW double counting   =      3724.76997121    -3734.28361500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330530
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time    8.3021: real time    8.3428
    SETDIJ:  cpu time    0.0187: real time    0.0188
    TRIAL :  cpu time   66.3291: real time   66.5550
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.6184: real time   75.8874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6249638E-07  (-0.3405870E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010129
  -exchange      EXHF   =        88.51638965
  -V(xc)+E(xc)   XCENC  =       114.21853472
  PAW double counting   =      3724.77005167    -3734.28369561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60327173
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time    8.3149: real time    8.3374
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8151: real time   66.9986
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9631: real time    0.9656
    --------------------------------------------
      LOOP:  cpu time   76.0960: real time   76.3046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8143297E-07  (-0.4002575E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006078
  -exchange      EXHF   =        88.51638860
  -V(xc)+E(xc)   XCENC  =       114.21853365
  PAW double counting   =      3724.76999580    -3734.28363960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331034
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306077 eV

  energy without entropy =      -94.63306077  energy(sigma->0) =      -94.63306077
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time    8.3127: real time    8.3350
    SETDIJ:  cpu time    0.0007: real time    0.0008
    TRIAL :  cpu time   66.4180: real time   66.6286
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9664: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   75.7016: real time   75.9369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7229119E-08  (-0.4167793E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003054
  -exchange      EXHF   =        88.51638754
  -V(xc)+E(xc)   XCENC  =       114.21851492
  PAW double counting   =      3724.76994014    -3734.28358383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332089
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306076 eV

  energy without entropy =      -94.63306076  energy(sigma->0) =      -94.63306076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time    8.3139: real time    8.3368
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2325: real time   66.4158
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9658: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.5159: real time   75.7246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1812987E-07  (-0.4221898E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008378
  -exchange      EXHF   =        88.51638927
  -V(xc)+E(xc)   XCENC  =       114.21854651
  PAW double counting   =      3724.77002059    -3734.28366445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330084
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306078 eV

  energy without entropy =      -94.63306078  energy(sigma->0) =      -94.63306078
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time    8.3147: real time    8.3373
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.2302: real time   66.4129
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9704
    --------------------------------------------
      LOOP:  cpu time   75.5157: real time   75.7246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1951375E-06  (-0.3991685E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62998125
  -exchange      EXHF   =        88.51638628
  -V(xc)+E(xc)   XCENC  =       114.21850085
  PAW double counting   =      3724.76986581    -3734.28350944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335474
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time    8.3173: real time    8.3385
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.5097: real time   66.6967
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.7983: real time   76.0090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1615658E-06  (-0.3337233E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012953
  -exchange      EXHF   =        88.51639050
  -V(xc)+E(xc)   XCENC  =       114.21854672
  PAW double counting   =      3724.77010393    -3734.28374788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325639
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306075 eV

  energy without entropy =      -94.63306075  energy(sigma->0) =      -94.63306075
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time    8.3152: real time    8.3364
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.3006: real time   66.4833
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9649: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   75.5858: real time   75.7921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1567819E-06  (-0.3901173E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004496
  -exchange      EXHF   =        88.51638813
  -V(xc)+E(xc)   XCENC  =       114.21852148
  PAW double counting   =      3724.76996697    -3734.28361072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331338
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306059 eV

  energy without entropy =      -94.63306059  energy(sigma->0) =      -94.63306059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time    8.3175: real time    8.3396
    SETDIJ:  cpu time    0.0017: real time    0.0018
    TRIAL :  cpu time   66.3303: real time   66.5129
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   75.6171: real time   75.8242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1102080E-07  (-0.4017377E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005737
  -exchange      EXHF   =        88.51638838
  -V(xc)+E(xc)   XCENC  =       114.21852228
  PAW double counting   =      3724.76998486    -3734.28362858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330204
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time    8.3140: real time    8.3364
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.3075: real time   66.4899
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.5938: real time   75.8010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1878466E-06  (-0.4560892E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011052
  -exchange      EXHF   =        88.51639003
  -V(xc)+E(xc)   XCENC  =       114.21855668
  PAW double counting   =      3724.77004758    -3734.28369150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328494
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306077 eV

  energy without entropy =      -94.63306077  energy(sigma->0) =      -94.63306077
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time    8.3125: real time    8.3348
    SETDIJ:  cpu time    0.0117: real time    0.0117
    TRIAL :  cpu time   66.2922: real time   66.4740
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.5863: real time   75.7930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3166815E-06  (-0.4135646E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62992021
  -exchange      EXHF   =        88.51638441
  -V(xc)+E(xc)   XCENC  =       114.21850157
  PAW double counting   =      3724.76977602    -3734.28341953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60341461
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306045 eV

  energy without entropy =      -94.63306045  energy(sigma->0) =      -94.63306045
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time    8.3186: real time    8.3410
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2081: real time   66.3908
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.4951: real time   75.7037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1823119E-06  (-0.3261653E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004168
  -exchange      EXHF   =        88.51638803
  -V(xc)+E(xc)   XCENC  =       114.21852190
  PAW double counting   =      3724.76995351    -3734.28359730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331700
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time    8.3236: real time    8.3447
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2908: real time   66.4737
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9665: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   75.5835: real time   75.7899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1283911E-06  (-0.3645720E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012821
  -exchange      EXHF   =        88.51639038
  -V(xc)+E(xc)   XCENC  =       114.21854071
  PAW double counting   =      3724.77008956    -3734.28373351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325158
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306076 eV

  energy without entropy =      -94.63306076  energy(sigma->0) =      -94.63306076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time    8.3158: real time    8.3368
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.3797: real time   66.5643
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9672: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.6673: real time   75.8754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1421959E-06  (-0.3533617E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004561
  -exchange      EXHF   =        88.51638833
  -V(xc)+E(xc)   XCENC  =       114.21852795
  PAW double counting   =      3724.76994457    -3734.28358841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331935
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time    8.3110: real time    8.3347
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.3429: real time   66.5244
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.6243: real time   75.8319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4448430E-07  (-0.3521658E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004125
  -exchange      EXHF   =        88.51638786
  -V(xc)+E(xc)   XCENC  =       114.21851770
  PAW double counting   =      3724.76996004    -3734.28360377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331306
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time    8.3101: real time    8.3321
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.4186: real time   66.5991
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.7029: real time   75.9078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8571351E-07  (-0.4004091E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007388
  -exchange      EXHF   =        88.51638885
  -V(xc)+E(xc)   XCENC  =       114.21854017
  PAW double counting   =      3724.77002217    -3734.28366596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330391
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time    8.3120: real time    8.3345
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.3422: real time   66.5235
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9671: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.6256: real time   75.8319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4588992E-07  (-0.3907727E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002806
  -exchange      EXHF   =        88.51638756
  -V(xc)+E(xc)   XCENC  =       114.21851458
  PAW double counting   =      3724.76993779    -3734.28358151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332289
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time    8.3168: real time    8.3391
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.4296: real time   66.6093
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9687: real time    0.9711
    --------------------------------------------
      LOOP:  cpu time   75.7200: real time   75.9244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238154E-06  (-0.3844356E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011044
  -exchange      EXHF   =        88.51639004
  -V(xc)+E(xc)   XCENC  =       114.21853970
  PAW double counting   =      3724.77004959    -3734.28369353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326801
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306074 eV

  energy without entropy =      -94.63306074  energy(sigma->0) =      -94.63306074
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time    8.3138: real time    8.3361
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.3525: real time   66.5326
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9671: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   75.6381: real time   75.8431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2046709E-06  (-0.3279412E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999713
  -exchange      EXHF   =        88.51638655
  -V(xc)+E(xc)   XCENC  =       114.21852861
  PAW double counting   =      3724.76992152    -3734.28356513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60336686
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306053 eV

  energy without entropy =      -94.63306053  energy(sigma->0) =      -94.63306053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time    8.3163: real time    8.3397
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.5133: real time   66.6943
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9687: real time    0.9711
    --------------------------------------------
      LOOP:  cpu time   75.8028: real time   76.0096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4334652E-07  (-0.3235086E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000366
  -exchange      EXHF   =        88.51638696
  -V(xc)+E(xc)   XCENC  =       114.21850432
  PAW double counting   =      3724.76988689    -3734.28353058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333640
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time    8.3178: real time    8.3400
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.1860: real time   66.4148
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9695
    --------------------------------------------
      LOOP:  cpu time   75.4717: real time   75.7268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7441486E-07  (-0.3899944E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63013295
  -exchange      EXHF   =        88.51639068
  -V(xc)+E(xc)   XCENC  =       114.21855611
  PAW double counting   =      3724.77009310    -3734.28373710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326240
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time    8.3173: real time    8.3382
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   66.3983: real time   66.5834
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.6867: real time   75.8952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1587023E-06  (-0.4501326E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000169
  -exchange      EXHF   =        88.51638685
  -V(xc)+E(xc)   XCENC  =       114.21851147
  PAW double counting   =      3724.76989590    -3734.28353956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334537
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time    8.3153: real time    8.3365
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.3204: real time   66.5069
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   75.6087: real time   75.8188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1502940E-08  (-0.3371486E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007229
  -exchange      EXHF   =        88.51638893
  -V(xc)+E(xc)   XCENC  =       114.21852796
  PAW double counting   =      3724.76999720    -3734.28364106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329314
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time    8.3111: real time    8.3334
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.4173: real time   66.6007
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9666: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.6998: real time   75.9080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1269973E-06  (-0.3459661E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005215
  -exchange      EXHF   =        88.51638828
  -V(xc)+E(xc)   XCENC  =       114.21853393
  PAW double counting   =      3724.76999393    -3734.28363767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331885
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time    8.3160: real time    8.3387
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   66.5081: real time   66.6887
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9663: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.7968: real time   76.0026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2065644E-07  (-0.3709387E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005863
  -exchange      EXHF   =        88.51638840
  -V(xc)+E(xc)   XCENC  =       114.21852254
  PAW double counting   =      3724.76997981    -3734.28362355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330106
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time    8.3106: real time    8.3318
    SETDIJ:  cpu time    0.1191: real time    0.1202
    TRIAL :  cpu time   66.4834: real time   66.6646
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9664: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   75.8819: real time   76.0880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5627635E-07  (-0.3591779E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007527
  -exchange      EXHF   =        88.51638899
  -V(xc)+E(xc)   XCENC  =       114.21852814
  PAW double counting   =      3724.76999707    -3734.28364087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329062
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time    8.3138: real time    8.3364
    SETDIJ:  cpu time    0.0061: real time    0.0061
    TRIAL :  cpu time   66.2701: real time   66.4503
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.5577: real time   75.7629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8012057E-07  (-0.3462539E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005606
  -exchange      EXHF   =        88.51638830
  -V(xc)+E(xc)   XCENC  =       114.21854336
  PAW double counting   =      3724.77000129    -3734.28364502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332434
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time    8.3146: real time    8.3370
    SETDIJ:  cpu time    0.0095: real time    0.0095
    TRIAL :  cpu time   66.2952: real time   66.4813
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9664: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   75.5880: real time   75.7990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4032518E-07  (-0.3008473E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999140
  -exchange      EXHF   =        88.51638648
  -V(xc)+E(xc)   XCENC  =       114.21850562
  PAW double counting   =      3724.76986268    -3734.28350633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334948
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306053 eV

  energy without entropy =      -94.63306053  energy(sigma->0) =      -94.63306053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time    8.3139: real time    8.3362
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   66.4113: real time   66.5923
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9658: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.6978: real time   75.9038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6465143E-08  (-0.3087204E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008713
  -exchange      EXHF   =        88.51638933
  -V(xc)+E(xc)   XCENC  =       114.21853769
  PAW double counting   =      3724.77002235    -3734.28366622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328844
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time    8.3192: real time    8.3395
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.2844: real time   66.4658
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9632: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   75.5718: real time   75.7772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5580250E-07  (-0.3609762E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005888
  -exchange      EXHF   =        88.51638845
  -V(xc)+E(xc)   XCENC  =       114.21852343
  PAW double counting   =      3724.76998640    -3734.28363019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330169
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time    8.3127: real time    8.3336
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.2668: real time   66.4499
    CORREC:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.5546: real time   75.7611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049038E-06  (-0.3659067E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007528
  -exchange      EXHF   =        88.51638902
  -V(xc)+E(xc)   XCENC  =       114.21853652
  PAW double counting   =      3724.77000389    -3734.28364774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329900
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time    8.3171: real time    8.3381
    SETDIJ:  cpu time    0.0020: real time    0.0021
    TRIAL :  cpu time   66.1594: real time   66.3416
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9690
    --------------------------------------------
      LOOP:  cpu time   75.4463: real time   75.6529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8553752E-07  (-0.3355954E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002187
  -exchange      EXHF   =        88.51638742
  -V(xc)+E(xc)   XCENC  =       114.21850741
  PAW double counting   =      3724.76993606    -3734.28357976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332177
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time    8.3134: real time    8.3357
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3190: real time   66.5120
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9656: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.6022: real time   75.8199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2523575E-06  (-0.3470316E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012529
  -exchange      EXHF   =        88.51639036
  -V(xc)+E(xc)   XCENC  =       114.21854678
  PAW double counting   =      3724.77009037    -3734.28373434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60326063
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306085 eV

  energy without entropy =      -94.63306085  energy(sigma->0) =      -94.63306085
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time    8.3164: real time    8.3377
    SETDIJ:  cpu time    0.0966: real time    0.0969
    TRIAL :  cpu time   66.2789: real time   66.4625
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.6601: real time   75.8677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2801121E-06  (-0.3250206E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004600
  -exchange      EXHF   =        88.51638812
  -V(xc)+E(xc)   XCENC  =       114.21851888
  PAW double counting   =      3724.76995974    -3734.28360348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330974
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time    8.3138: real time    8.3361
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2973: real time   66.4849
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9686: real time    0.9710
    --------------------------------------------
      LOOP:  cpu time   75.5831: real time   75.7954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1531134E-07  (-0.3304659E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006128
  -exchange      EXHF   =        88.51638846
  -V(xc)+E(xc)   XCENC  =       114.21852871
  PAW double counting   =      3724.77000674    -3734.28365051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330461
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306059 eV

  energy without entropy =      -94.63306059  energy(sigma->0) =      -94.63306059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time    8.3145: real time    8.3365
    SETDIJ:  cpu time    0.0077: real time    0.0077
    TRIAL :  cpu time   66.2674: real time   66.4494
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9661: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.5577: real time   75.7642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8646339E-07  (-0.3545195E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006187
  -exchange      EXHF   =        88.51638868
  -V(xc)+E(xc)   XCENC  =       114.21853136
  PAW double counting   =      3724.76997644    -3734.28362027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330675
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306050 eV

  energy without entropy =      -94.63306050  energy(sigma->0) =      -94.63306050
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time    8.3196: real time    8.3425
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.4572: real time   66.6417
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9659: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.7453: real time   75.9551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2261550E-07  (-0.3403666E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005286
  -exchange      EXHF   =        88.51638816
  -V(xc)+E(xc)   XCENC  =       114.21852356
  PAW double counting   =      3724.76998332    -3734.28362706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330754
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time    8.3170: real time    8.3398
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3320: real time   66.5121
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9646: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.6167: real time   75.8233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1192498E-06  (-0.3611630E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005709
  -exchange      EXHF   =        88.51638848
  -V(xc)+E(xc)   XCENC  =       114.21854068
  PAW double counting   =      3724.76998627    -3734.28363007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332082
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time    8.3201: real time    8.3410
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3535: real time   66.5358
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   75.6443: real time   75.8500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1348412E-06  (-0.2770651E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000047
  -exchange      EXHF   =        88.51638673
  -V(xc)+E(xc)   XCENC  =       114.21850143
  PAW double counting   =      3724.76988047    -3734.28352419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333638
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306051 eV

  energy without entropy =      -94.63306051  energy(sigma->0) =      -94.63306051
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time    8.3125: real time    8.3335
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.4008: real time   66.5852
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.6809: real time   75.8889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1672943E-06  (-0.3419590E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012986
  -exchange      EXHF   =        88.51639044
  -V(xc)+E(xc)   XCENC  =       114.21854628
  PAW double counting   =      3724.77009792    -3734.28374185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325551
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time    8.3146: real time    8.3369
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.6942: real time   66.8775
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.9790: real time   76.1870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1577450E-06  (-0.3439636E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005981
  -exchange      EXHF   =        88.51638849
  -V(xc)+E(xc)   XCENC  =       114.21853295
  PAW double counting   =      3724.76999648    -3734.28364027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331027
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time    8.3148: real time    8.3375
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.3944: real time   66.5790
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9663: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.6804: real time   75.8903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301783E-06  (-0.3435931E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999383
  -exchange      EXHF   =        88.51638680
  -V(xc)+E(xc)   XCENC  =       114.21851037
  PAW double counting   =      3724.76987961    -3734.28352328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335222
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time    8.3106: real time    8.3333
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.2593: real time   66.4413
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.5381: real time   75.7452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5771108E-07  (-0.3109192E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010359
  -exchange      EXHF   =        88.51638965
  -V(xc)+E(xc)   XCENC  =       114.21853785
  PAW double counting   =      3724.77004882    -3734.28369269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60327253
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306059 eV

  energy without entropy =      -94.63306059  energy(sigma->0) =      -94.63306059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time    8.3138: real time    8.3368
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.2594: real time   66.4430
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.5439: real time   75.7543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3110927E-07  (-0.3104247E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005018
  -exchange      EXHF   =        88.51638822
  -V(xc)+E(xc)   XCENC  =       114.21852150
  PAW double counting   =      3724.76997423    -3734.28361798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330832
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time    8.3141: real time    8.3352
    SETDIJ:  cpu time    0.0667: real time    0.0669
    TRIAL :  cpu time   66.3138: real time   66.4983
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.6613: real time   75.8695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1255294E-06  (-0.3203893E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007979
  -exchange      EXHF   =        88.51638915
  -V(xc)+E(xc)   XCENC  =       114.21853033
  PAW double counting   =      3724.77001745    -3734.28366132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328847
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306075 eV

  energy without entropy =      -94.63306075  energy(sigma->0) =      -94.63306075
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time    8.3125: real time    8.3335
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.3563: real time   66.5450
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9675: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.6410: real time   75.8530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3194918E-07  (-0.3019102E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008421
  -exchange      EXHF   =        88.51638910
  -V(xc)+E(xc)   XCENC  =       114.21854417
  PAW double counting   =      3724.77003529    -3734.28367912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329786
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306071 eV

  energy without entropy =      -94.63306071  energy(sigma->0) =      -94.63306071
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time    8.3123: real time    8.3345
    SETDIJ:  cpu time    0.0275: real time    0.0276
    TRIAL :  cpu time   66.3962: real time   66.5785
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.7037: real time   75.9107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1555045E-06  (-0.2573064E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62998207
  -exchange      EXHF   =        88.51638628
  -V(xc)+E(xc)   XCENC  =       114.21849361
  PAW double counting   =      3724.76985985    -3734.28350347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334665
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time    8.3124: real time    8.3347
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.2872: real time   66.4684
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9648: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   75.5684: real time   75.7743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137118E-06  (-0.2562203E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63013740
  -exchange      EXHF   =        88.51639072
  -V(xc)+E(xc)   XCENC  =       114.21855676
  PAW double counting   =      3724.77011305    -3734.28375700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325870
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time    8.3105: real time    8.3334
    SETDIJ:  cpu time    0.0069: real time    0.0069
    TRIAL :  cpu time   66.2873: real time   66.4695
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9746: real time    0.9771
    --------------------------------------------
      LOOP:  cpu time   75.5832: real time   75.7908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4204276E-07  (-0.3416272E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003670
  -exchange      EXHF   =        88.51638778
  -V(xc)+E(xc)   XCENC  =       114.21852774
  PAW double counting   =      3724.76995340    -3734.28359712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332763
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time    8.3124: real time    8.3349
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.3551: real time   66.5378
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9658: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   75.6370: real time   75.8457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7042672E-07  (-0.3221285E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999120
  -exchange      EXHF   =        88.51638664
  -V(xc)+E(xc)   XCENC  =       114.21850854
  PAW double counting   =      3724.76986899    -3734.28351266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335278
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time    8.3175: real time    8.3384
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.2011: real time   66.3839
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9664: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.4894: real time   75.6955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1135691E-06  (-0.2772235E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008456
  -exchange      EXHF   =        88.51638919
  -V(xc)+E(xc)   XCENC  =       114.21854543
  PAW double counting   =      3724.77003118    -3734.28367501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329879
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time    8.3165: real time    8.3378
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.3459: real time   66.5312
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9662: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.6324: real time   75.8413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2669140E-07  (-0.3325817E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003766
  -exchange      EXHF   =        88.51638778
  -V(xc)+E(xc)   XCENC  =       114.21851795
  PAW double counting   =      3724.76993996    -3734.28358375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331688
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306070 eV

  energy without entropy =      -94.63306070  energy(sigma->0) =      -94.63306070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time    8.3128: real time    8.3355
    SETDIJ:  cpu time    0.1266: real time    0.1269
    TRIAL :  cpu time   66.3375: real time   66.5193
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9653: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.7450: real time   75.9524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9491259E-07  (-0.2721529E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005383
  -exchange      EXHF   =        88.51638840
  -V(xc)+E(xc)   XCENC  =       114.21852586
  PAW double counting   =      3724.76998011    -3734.28362387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330920
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time    8.3177: real time    8.3397
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.1583: real time   66.3399
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9667: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.4464: real time   75.6524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5428456E-07  (-0.2988401E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008497
  -exchange      EXHF   =        88.51638915
  -V(xc)+E(xc)   XCENC  =       114.21855864
  PAW double counting   =      3724.77004089    -3734.28368471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331156
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time    8.3120: real time    8.3341
    SETDIJ:  cpu time    0.0077: real time    0.0077
    TRIAL :  cpu time   66.4302: real time   66.6131
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9652: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   75.7167: real time   75.9240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1407589E-06  (-0.3270643E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62993961
  -exchange      EXHF   =        88.51638492
  -V(xc)+E(xc)   XCENC  =       114.21849278
  PAW double counting   =      3724.76978144    -3734.28342500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60338696
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time    8.3129: real time    8.3354
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.3431: real time   66.5263
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9661: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.6289: real time   75.8384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8024654E-07  (-0.2616001E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005407
  -exchange      EXHF   =        88.51638843
  -V(xc)+E(xc)   XCENC  =       114.21853109
  PAW double counting   =      3724.76996181    -3734.28360561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331415
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time    8.3141: real time    8.3369
    SETDIJ:  cpu time    0.0006: real time    0.0006
    TRIAL :  cpu time   66.3040: real time   66.5196
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.5850: real time   75.8281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9732275E-07  (-0.3139851E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63009959
  -exchange      EXHF   =        88.51638965
  -V(xc)+E(xc)   XCENC  =       114.21855233
  PAW double counting   =      3724.77003501    -3734.28367893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329087
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306050 eV

  energy without entropy =      -94.63306050  energy(sigma->0) =      -94.63306050
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time    8.3147: real time    8.3368
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3496: real time   66.5720
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9665: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   75.6333: real time   75.8802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1601529E-07  (-0.2848929E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62997761
  -exchange      EXHF   =        88.51638611
  -V(xc)+E(xc)   XCENC  =       114.21849522
  PAW double counting   =      3724.76984343    -3734.28348710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335248
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time    8.3202: real time    8.3426
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2394: real time   66.4207
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9646: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   75.5278: real time   75.7339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1021290E-06  (-0.2501633E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010299
  -exchange      EXHF   =        88.51638972
  -V(xc)+E(xc)   XCENC  =       114.21854849
  PAW double counting   =      3724.77005229    -3734.28369616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328387
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time    8.3178: real time    8.3404
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3377: real time   66.5196
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.6256: real time   75.8325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1424814E-07  (-0.2906905E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002816
  -exchange      EXHF   =        88.51638753
  -V(xc)+E(xc)   XCENC  =       114.21851155
  PAW double counting   =      3724.76993662    -3734.28358040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331968
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time    8.3137: real time    8.3361
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.1504: real time   66.3341
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9663: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.4338: real time   75.6423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7559947E-07  (-0.3338886E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011012
  -exchange      EXHF   =        88.51638988
  -V(xc)+E(xc)   XCENC  =       114.21855101
  PAW double counting   =      3724.77005693    -3734.28370085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60327947
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306071 eV

  energy without entropy =      -94.63306071  energy(sigma->0) =      -94.63306071
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time    8.3170: real time    8.3394
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.1698: real time   66.3508
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.4545: real time   75.6602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1831422E-06  (-0.2394534E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999512
  -exchange      EXHF   =        88.51638657
  -V(xc)+E(xc)   XCENC  =       114.21850061
  PAW double counting   =      3724.76988858    -3734.28353219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334089
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306053 eV

  energy without entropy =      -94.63306053  energy(sigma->0) =      -94.63306053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time    8.3168: real time    8.3387
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.3929: real time   66.5760
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9627: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   75.6763: real time   75.8857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1312255E-06  (-0.2352177E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008575
  -exchange      EXHF   =        88.51638931
  -V(xc)+E(xc)   XCENC  =       114.21853829
  PAW double counting   =      3724.77002559    -3734.28366947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329053
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time    8.3209: real time    8.3418
    SETDIJ:  cpu time    0.0761: real time    0.0763
    TRIAL :  cpu time   66.2587: real time   66.4422
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9659: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.6253: real time   75.8328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1153885E-06  (-0.2709478E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008360
  -exchange      EXHF   =        88.51638918
  -V(xc)+E(xc)   XCENC  =       114.21853018
  PAW double counting   =      3724.77001436    -3734.28365821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328435
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306054 eV

  energy without entropy =      -94.63306054  energy(sigma->0) =      -94.63306054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time    8.3154: real time    8.3374
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.4834: real time   66.6660
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9643: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.7657: real time   75.9741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1491212E-06  (-0.2978864E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004558
  -exchange      EXHF   =        88.51638809
  -V(xc)+E(xc)   XCENC  =       114.21853917
  PAW double counting   =      3724.76996114    -3734.28360488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333052
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time    8.3166: real time    8.3377
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   67.2760: real time   67.9836
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   76.5645: real time   77.2955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1703847E-06  (-0.2796084E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000590
  -exchange      EXHF   =        88.51638684
  -V(xc)+E(xc)   XCENC  =       114.21850210
  PAW double counting   =      3724.76989402    -3734.28353773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333176
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time    8.3182: real time    8.3402
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.2431: real time   66.4249
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9653: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.5314: real time   75.7378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2342863E-06  (-0.2799177E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63009646
  -exchange      EXHF   =        88.51638953
  -V(xc)+E(xc)   XCENC  =       114.21854393
  PAW double counting   =      3724.77004693    -3734.28369074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328586
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306076 eV

  energy without entropy =      -94.63306076  energy(sigma->0) =      -94.63306076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time    8.3156: real time    8.3382
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2376: real time   66.4679
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9662: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.5224: real time   75.7777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1229082E-06  (-0.3079708E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005594
  -exchange      EXHF   =        88.51638845
  -V(xc)+E(xc)   XCENC  =       114.21854072
  PAW double counting   =      3724.76997689    -3734.28362072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332194
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time    8.3174: real time    8.3398
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2717: real time   66.4541
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9661: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.5576: real time   75.7649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1476888E-06  (-0.3079143E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62996883
  -exchange      EXHF   =        88.51638595
  -V(xc)+E(xc)   XCENC  =       114.21849827
  PAW double counting   =      3724.76983343    -3734.28347705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60336416
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time    8.3218: real time    8.3451
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.4698: real time   66.6527
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   75.7613: real time   75.9714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1798180E-06  (-0.2775933E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010595
  -exchange      EXHF   =        88.51638983
  -V(xc)+E(xc)   XCENC  =       114.21855266
  PAW double counting   =      3724.77004606    -3734.28368996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328520
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time    8.3194: real time    8.3409
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3994: real time   66.5828
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9656: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.6880: real time   75.8952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6937626E-07  (-0.3128651E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001899
  -exchange      EXHF   =        88.51638728
  -V(xc)+E(xc)   XCENC  =       114.21850775
  PAW double counting   =      3724.76990673    -3734.28355048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332479
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time    8.3167: real time    8.3384
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.2759: real time   66.4585
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9673: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   75.5651: real time   75.7719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3927653E-07  (-0.2464830E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007217
  -exchange      EXHF   =        88.51638900
  -V(xc)+E(xc)   XCENC  =       114.21852992
  PAW double counting   =      3724.77000296    -3734.28364678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329548
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time    8.3136: real time    8.3368
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3680: real time   66.5495
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   75.6504: real time   75.8588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2699790E-07  (-0.2652104E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63009698
  -exchange      EXHF   =        88.51638956
  -V(xc)+E(xc)   XCENC  =       114.21854283
  PAW double counting   =      3724.77004892    -3734.28369276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328414
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time    8.3125: real time    8.3353
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.3542: real time   66.5503
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9673: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   75.6367: real time   75.8581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2203660E-07  (-0.2572729E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003195
  -exchange      EXHF   =        88.51638759
  -V(xc)+E(xc)   XCENC  =       114.21851568
  PAW double counting   =      3724.76993284    -3734.28357658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332014
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time    8.3192: real time    8.3422
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.5193: real time   66.7014
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9669: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   75.8088: real time   76.0163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3924697E-07  (-0.2718358E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005999
  -exchange      EXHF   =        88.51638855
  -V(xc)+E(xc)   XCENC  =       114.21853813
  PAW double counting   =      3724.76998216    -3734.28362597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331539
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time    8.3199: real time    8.3432
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.2917: real time   66.4722
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.5813: real time   75.7893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1274029E-06  (-0.2998458E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001511
  -exchange      EXHF   =        88.51638713
  -V(xc)+E(xc)   XCENC  =       114.21852368
  PAW double counting   =      3724.76991337    -3734.28355703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334466
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306073 eV

  energy without entropy =      -94.63306073  energy(sigma->0) =      -94.63306073
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time    8.3149: real time    8.3363
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.3079: real time   66.4896
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.5935: real time   75.7989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1870312E-06  (-0.2579540E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003621
  -exchange      EXHF   =        88.51638778
  -V(xc)+E(xc)   XCENC  =       114.21852604
  PAW double counting   =      3724.76993613    -3734.28357987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332632
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306054 eV

  energy without entropy =      -94.63306054  energy(sigma->0) =      -94.63306054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time    8.3168: real time    8.3383
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2812: real time   66.4621
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9652: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   75.5665: real time   75.7714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3879859E-07  (-0.2571277E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005178
  -exchange      EXHF   =        88.51638822
  -V(xc)+E(xc)   XCENC  =       114.21852427
  PAW double counting   =      3724.76997203    -3734.28361581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330943
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time    8.3132: real time    8.3367
    SETDIJ:  cpu time    0.1150: real time    0.1153
    TRIAL :  cpu time   66.4385: real time   66.6259
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.8352: real time   76.0492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1167655E-06  (-0.2719774E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007246
  -exchange      EXHF   =        88.51638892
  -V(xc)+E(xc)   XCENC  =       114.21853519
  PAW double counting   =      3724.76999479    -3734.28363862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330042
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306070 eV

  energy without entropy =      -94.63306070  energy(sigma->0) =      -94.63306070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time    8.3155: real time    8.3379
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3671: real time   66.5487
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.6507: real time   75.8571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2486377E-07  (-0.3063975E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004700
  -exchange      EXHF   =        88.51638808
  -V(xc)+E(xc)   XCENC  =       114.21852327
  PAW double counting   =      3724.76996139    -3734.28360514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331317
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time    8.3135: real time    8.3358
    SETDIJ:  cpu time    0.0251: real time    0.0251
    TRIAL :  cpu time   66.4081: real time   66.5899
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.7145: real time   75.9212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5510628E-08  (-0.2407218E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005531
  -exchange      EXHF   =        88.51638831
  -V(xc)+E(xc)   XCENC  =       114.21853282
  PAW double counting   =      3724.76998179    -3734.28362559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331459
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time    8.3163: real time    8.3392
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.3135: real time   66.4975
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9646: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.5977: real time   75.8084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5406673E-07  (-0.2270640E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005540
  -exchange      EXHF   =        88.51638832
  -V(xc)+E(xc)   XCENC  =       114.21852447
  PAW double counting   =      3724.76996980    -3734.28361362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330609
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time    8.3187: real time    8.3398
    SETDIJ:  cpu time    0.0028: real time    0.0029
    TRIAL :  cpu time   66.5598: real time   66.7446
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9729: real time    0.9753
    --------------------------------------------
      LOOP:  cpu time   75.8552: real time   76.0635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4168032E-07  (-0.2822424E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004892
  -exchange      EXHF   =        88.51638816
  -V(xc)+E(xc)   XCENC  =       114.21852897
  PAW double counting   =      3724.76996616    -3734.28360993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331700
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time    8.3239: real time    8.3450
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   66.2299: real time   66.4118
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9684: real time    0.9708
    --------------------------------------------
      LOOP:  cpu time   75.5285: real time   75.7339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7991321E-07  (-0.2537915E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005205
  -exchange      EXHF   =        88.51638827
  -V(xc)+E(xc)   XCENC  =       114.21853020
  PAW double counting   =      3724.76997188    -3734.28361561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331516
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time    8.3167: real time    8.3391
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.4056: real time   66.5871
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9658: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.6905: real time   75.8969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3640798E-07  (-0.2246338E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003597
  -exchange      EXHF   =        88.51638786
  -V(xc)+E(xc)   XCENC  =       114.21853465
  PAW double counting   =      3724.76993892    -3734.28358267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333524
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306054 eV

  energy without entropy =      -94.63306054  energy(sigma->0) =      -94.63306054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time    8.3105: real time    8.3329
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.2901: real time   66.4720
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.5703: real time   75.7770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2533397E-08  (-0.2087825E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001144
  -exchange      EXHF   =        88.51638705
  -V(xc)+E(xc)   XCENC  =       114.21851086
  PAW double counting   =      3724.76989875    -3734.28354243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333523
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306054 eV

  energy without entropy =      -94.63306054  energy(sigma->0) =      -94.63306054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time    8.3121: real time    8.3349
    SETDIJ:  cpu time    0.0979: real time    0.0981
    TRIAL :  cpu time   66.2335: real time   66.4170
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.6141: real time   75.8230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4635285E-07  (-0.2180147E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007954
  -exchange      EXHF   =        88.51638903
  -V(xc)+E(xc)   XCENC  =       114.21855015
  PAW double counting   =      3724.77001210    -3734.28365596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330826
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time    8.3140: real time    8.3362
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.3145: real time   66.4963
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.5986: real time   75.8065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8736606E-08  (-0.2355740E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62998980
  -exchange      EXHF   =        88.51638647
  -V(xc)+E(xc)   XCENC  =       114.21849633
  PAW double counting   =      3724.76987401    -3734.28351761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334188
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time    8.3184: real time    8.3393
    SETDIJ:  cpu time    0.0110: real time    0.0111
    TRIAL :  cpu time   66.2332: real time   66.4156
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9674: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   75.5317: real time   75.7374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1775843E-06  (-0.2072944E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011637
  -exchange      EXHF   =        88.51639021
  -V(xc)+E(xc)   XCENC  =       114.21855117
  PAW double counting   =      3724.77006445    -3734.28370836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60327375
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306075 eV

  energy without entropy =      -94.63306075  energy(sigma->0) =      -94.63306075
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time    8.3204: real time    8.3415
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.4261: real time   66.6093
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.7168: real time   75.9234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2045967E-06  (-0.2443885E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004416
  -exchange      EXHF   =        88.51638804
  -V(xc)+E(xc)   XCENC  =       114.21852942
  PAW double counting   =      3724.76995350    -3734.28359728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332198
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306055 eV

  energy without entropy =      -94.63306055  energy(sigma->0) =      -94.63306055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time    8.3187: real time    8.3417
    SETDIJ:  cpu time    0.0006: real time    0.0007
    TRIAL :  cpu time   66.2404: real time   66.4270
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9649: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.5264: real time   75.7386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5827496E-07  (-0.2238106E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000979
  -exchange      EXHF   =        88.51638691
  -V(xc)+E(xc)   XCENC  =       114.21850261
  PAW double counting   =      3724.76990755    -3734.28355121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332858
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time    8.3198: real time    8.3419
    SETDIJ:  cpu time    0.0006: real time    0.0006
    TRIAL :  cpu time   66.4174: real time   66.5997
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.7073: real time   75.9141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3463811E-07  (-0.2129704E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010798
  -exchange      EXHF   =        88.51638997
  -V(xc)+E(xc)   XCENC  =       114.21856579
  PAW double counting   =      3724.77005415    -3734.28369810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329637
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time    8.3123: real time    8.3359
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.3476: real time   66.5298
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9675: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.6312: real time   75.8395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1413509E-06  (-0.2405587E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62997169
  -exchange      EXHF   =        88.51638600
  -V(xc)+E(xc)   XCENC  =       114.21849707
  PAW double counting   =      3724.76983870    -3734.28348229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60336019
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306050 eV

  energy without entropy =      -94.63306050  energy(sigma->0) =      -94.63306050
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time    8.3161: real time    8.3381
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.7181: real time   66.9012
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9661: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   76.0065: real time   76.2153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1153394E-06  (-0.2081519E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007112
  -exchange      EXHF   =        88.51638875
  -V(xc)+E(xc)   XCENC  =       114.21853981
  PAW double counting   =      3724.76999454    -3734.28363838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330611
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time    8.3230: real time    8.3444
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   66.5343: real time   66.7174
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9664: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   75.8302: real time   76.0371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8258576E-07  (-0.2369344E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005399
  -exchange      EXHF   =        88.51638829
  -V(xc)+E(xc)   XCENC  =       114.21851823
  PAW double counting   =      3724.76996286    -3734.28360663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330119
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306053 eV

  energy without entropy =      -94.63306053  energy(sigma->0) =      -94.63306053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time    8.3178: real time    8.3389
    SETDIJ:  cpu time    0.0033: real time    0.0034
    TRIAL :  cpu time   66.3867: real time   66.5692
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9664: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.6767: real time   75.8827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9571022E-07  (-0.2294543E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006158
  -exchange      EXHF   =        88.51638867
  -V(xc)+E(xc)   XCENC  =       114.21852896
  PAW double counting   =      3724.76997957    -3734.28362338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330478
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time    8.3183: real time    8.3403
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.3973: real time   66.5803
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.6860: real time   75.8934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1337276E-07  (-0.2612977E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63009748
  -exchange      EXHF   =        88.51638949
  -V(xc)+E(xc)   XCENC  =       114.21853967
  PAW double counting   =      3724.77004291    -3734.28368680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328032
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time    8.3181: real time    8.3411
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   66.2829: real time   66.4655
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9674: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.5754: real time   75.7834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4446110E-07  (-0.2642142E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002186
  -exchange      EXHF   =        88.51638736
  -V(xc)+E(xc)   XCENC  =       114.21852443
  PAW double counting   =      3724.76992659    -3734.28357027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333873
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time    8.3166: real time    8.3395
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.3133: real time   66.4955
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9659: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.5999: real time   75.8075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5967740E-07  (-0.1967390E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003368
  -exchange      EXHF   =        88.51638776
  -V(xc)+E(xc)   XCENC  =       114.21851174
  PAW double counting   =      3724.76992960    -3734.28357337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331446
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306051 eV

  energy without entropy =      -94.63306051  energy(sigma->0) =      -94.63306051
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time    8.3163: real time    8.3389
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.3546: real time   66.5384
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9626: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   75.6364: real time   75.8467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1501212E-06  (-0.1868253E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010197
  -exchange      EXHF   =        88.51638975
  -V(xc)+E(xc)   XCENC  =       114.21854789
  PAW double counting   =      3724.77005253    -3734.28369640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328436
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time    8.3199: real time    8.3410
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.3696: real time   66.5526
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9656: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.6620: real time   75.8686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8162397E-07  (-0.2314573E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003367
  -exchange      EXHF   =        88.51638765
  -V(xc)+E(xc)   XCENC  =       114.21852838
  PAW double counting   =      3724.76994676    -3734.28359049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333111
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time    8.3174: real time    8.3386
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.2636: real time   66.4482
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9659: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.5518: real time   75.7600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1154604E-07  (-0.1854236E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002539
  -exchange      EXHF   =        88.51638740
  -V(xc)+E(xc)   XCENC  =       114.21851084
  PAW double counting   =      3724.76992050    -3734.28356418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332163
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time    8.3080: real time    8.3306
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.3388: real time   66.5204
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9649: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   75.6156: real time   75.8221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1232247E-06  (-0.2186777E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006673
  -exchange      EXHF   =        88.51638877
  -V(xc)+E(xc)   XCENC  =       114.21854103
  PAW double counting   =      3724.76998988    -3734.28363369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331185
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time    8.3155: real time    8.3379
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   66.3916: real time   66.5740
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.6801: real time   75.8874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7586959E-07  (-0.2518312E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005308
  -exchange      EXHF   =        88.51638823
  -V(xc)+E(xc)   XCENC  =       114.21852092
  PAW double counting   =      3724.76996551    -3734.28360931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330479
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time    8.3156: real time    8.3380
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.4534: real time   66.6355
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9658: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.7384: real time   75.9452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7861672E-07  (-0.2278294E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004846
  -exchange      EXHF   =        88.51638823
  -V(xc)+E(xc)   XCENC  =       114.21852745
  PAW double counting   =      3724.76997542    -3734.28361919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331605
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time    8.3234: real time    8.3463
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.2943: real time   66.4776
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9644: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.5862: real time   75.7964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9444602E-07  (-0.2623047E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007101
  -exchange      EXHF   =        88.51638882
  -V(xc)+E(xc)   XCENC  =       114.21855098
  PAW double counting   =      3724.76999758    -3734.28364143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331744
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time    8.3176: real time    8.3387
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.2754: real time   66.4589
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9661: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.5636: real time   75.7705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1029312E-06  (-0.2114603E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62996915
  -exchange      EXHF   =        88.51638570
  -V(xc)+E(xc)   XCENC  =       114.21849822
  PAW double counting   =      3724.76983949    -3734.28348308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60336357
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306049 eV

  energy without entropy =      -94.63306049  energy(sigma->0) =      -94.63306049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time    8.3149: real time    8.3360
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.2451: real time   66.4281
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9671: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   75.5330: real time   75.7394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2032780E-06  (-0.2040684E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006827
  -exchange      EXHF   =        88.51638872
  -V(xc)+E(xc)   XCENC  =       114.21853940
  PAW double counting   =      3724.76999176    -3734.28363554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330865
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306070 eV

  energy without entropy =      -94.63306070  energy(sigma->0) =      -94.63306070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time    8.3188: real time    8.3416
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.5547: real time   66.7388
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.8446: real time   76.0538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1435942E-06  (-0.2430938E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005121
  -exchange      EXHF   =        88.51638833
  -V(xc)+E(xc)   XCENC  =       114.21854125
  PAW double counting   =      3724.76995898    -3734.28360279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332702
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306055 eV

  energy without entropy =      -94.63306055  energy(sigma->0) =      -94.63306055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time    8.3210: real time    8.3438
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.3563: real time   66.5483
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.6480: real time   75.8652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1134176E-06  (-0.2472949E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62998866
  -exchange      EXHF   =        88.51638645
  -V(xc)+E(xc)   XCENC  =       114.21848494
  PAW double counting   =      3724.76985739    -3734.28350106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333140
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306044 eV

  energy without entropy =      -94.63306044  energy(sigma->0) =      -94.63306044
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time    8.3158: real time    8.3384
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.4903: real time   66.6713
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9668: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.7763: real time   75.9826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3771188E-06  (-0.2571329E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63015733
  -exchange      EXHF   =        88.51639139
  -V(xc)+E(xc)   XCENC  =       114.21857494
  PAW double counting   =      3724.77013483    -3734.28377885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60325770
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306082 eV

  energy without entropy =      -94.63306082  energy(sigma->0) =      -94.63306082
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time    8.3184: real time    8.3412
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.2353: real time   66.4185
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9664: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.5240: real time   75.7323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2774809E-06  (-0.1986350E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999958
  -exchange      EXHF   =        88.51638671
  -V(xc)+E(xc)   XCENC  =       114.21850087
  PAW double counting   =      3724.76988833    -3734.28353202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333675
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306054 eV

  energy without entropy =      -94.63306054  energy(sigma->0) =      -94.63306054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time    8.3189: real time    8.3412
    SETDIJ:  cpu time    0.0509: real time    0.0510
    TRIAL :  cpu time   66.4928: real time   66.6727
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.8307: real time   76.0354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7157269E-08  (-0.2090427E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006120
  -exchange      EXHF   =        88.51638853
  -V(xc)+E(xc)   XCENC  =       114.21852909
  PAW double counting   =      3724.76998265    -3734.28362648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330503
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306055 eV

  energy without entropy =      -94.63306055  energy(sigma->0) =      -94.63306055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time    8.3158: real time    8.3381
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.1776: real time   66.3600
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9638: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.4618: real time   75.6704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1311760E-06  (-0.2509186E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005635
  -exchange      EXHF   =        88.51638850
  -V(xc)+E(xc)   XCENC  =       114.21852911
  PAW double counting   =      3724.76998488    -3734.28362867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331005
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time    8.3173: real time    8.3382
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.3677: real time   66.5504
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9663: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.6582: real time   75.8644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9928044E-07  (-0.2341973E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007240
  -exchange      EXHF   =        88.51638887
  -V(xc)+E(xc)   XCENC  =       114.21852857
  PAW double counting   =      3724.76999997    -3734.28364381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329369
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time    8.3148: real time    8.3359
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.3120: real time   66.5437
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.5968: real time   75.8520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5463016E-07  (-0.2370364E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007609
  -exchange      EXHF   =        88.51638890
  -V(xc)+E(xc)   XCENC  =       114.21855147
  PAW double counting   =      3724.77001262    -3734.28365639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331304
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time    8.3146: real time    8.3372
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.2894: real time   66.4715
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9661: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.5739: real time   75.7811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1703179E-06  (-0.2163099E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62996446
  -exchange      EXHF   =        88.51638569
  -V(xc)+E(xc)   XCENC  =       114.21849846
  PAW double counting   =      3724.76982744    -3734.28347103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60336847
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306046 eV

  energy without entropy =      -94.63306046  energy(sigma->0) =      -94.63306046
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time    8.3109: real time    8.3334
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.3449: real time   66.5284
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9645: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   75.6244: real time   75.8328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1622911E-06  (-0.2163723E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006210
  -exchange      EXHF   =        88.51638856
  -V(xc)+E(xc)   XCENC  =       114.21853992
  PAW double counting   =      3724.76997980    -3734.28362360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331511
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time    8.3098: real time    8.3328
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.4093: real time   66.5924
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9652: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   75.6892: real time   75.8977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5562515E-07  (-0.2342655E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004707
  -exchange      EXHF   =        88.51638803
  -V(xc)+E(xc)   XCENC  =       114.21852289
  PAW double counting   =      3724.76996236    -3734.28360616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331253
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time    8.3140: real time    8.3367
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.4587: real time   66.6412
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9637: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   75.7410: real time   75.9501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3255082E-07  (-0.2089987E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004875
  -exchange      EXHF   =        88.51638822
  -V(xc)+E(xc)   XCENC  =       114.21852076
  PAW double counting   =      3724.76996035    -3734.28360414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330895
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time    8.3111: real time    8.3320
    SETDIJ:  cpu time    0.0943: real time    0.0945
    TRIAL :  cpu time   66.3827: real time   66.5658
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.7561: real time   75.9628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6185246E-07  (-0.2309755E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63009273
  -exchange      EXHF   =        88.51638948
  -V(xc)+E(xc)   XCENC  =       114.21854243
  PAW double counting   =      3724.77003053    -3734.28367442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328787
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time    8.3126: real time    8.3338
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   66.4666: real time   66.6513
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9644: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   75.7506: real time   75.9589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1043113E-06  (-0.2027546E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003998
  -exchange      EXHF   =        88.51638790
  -V(xc)+E(xc)   XCENC  =       114.21851447
  PAW double counting   =      3724.76994640    -3734.28359015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331111
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time    8.3068: real time    8.3292
    SETDIJ:  cpu time    0.0198: real time    0.0198
    TRIAL :  cpu time   66.2931: real time   66.4760
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.5873: real time   75.7950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6544997E-07  (-0.1966075E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007257
  -exchange      EXHF   =        88.51638887
  -V(xc)+E(xc)   XCENC  =       114.21854364
  PAW double counting   =      3724.76999960    -3734.28364341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330865
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time    8.3225: real time    8.3448
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3973: real time   66.5821
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9669: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   75.6905: real time   75.9000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3545938E-07  (-0.1618332E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002337
  -exchange      EXHF   =        88.51638737
  -V(xc)+E(xc)   XCENC  =       114.21850053
  PAW double counting   =      3724.76992607    -3734.28356982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331328
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306059 eV

  energy without entropy =      -94.63306059  energy(sigma->0) =      -94.63306059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time    8.3160: real time    8.3395
    SETDIJ:  cpu time    0.0006: real time    0.0007
    TRIAL :  cpu time   66.2071: real time   66.3883
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.4908: real time   75.6980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8341567E-07  (-0.1929045E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63011212
  -exchange      EXHF   =        88.51639003
  -V(xc)+E(xc)   XCENC  =       114.21855503
  PAW double counting   =      3724.77006755    -3734.28371145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328161
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time    8.3140: real time    8.3370
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3818: real time   66.5646
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9661: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   75.6652: real time   75.8748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1378999E-06  (-0.2101867E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003668
  -exchange      EXHF   =        88.51638777
  -V(xc)+E(xc)   XCENC  =       114.21852045
  PAW double counting   =      3724.76994679    -3734.28359059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332017
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306054 eV

  energy without entropy =      -94.63306054  energy(sigma->0) =      -94.63306054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time    8.3213: real time    8.3424
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.1763: real time   66.3582
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9646: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   75.4656: real time   75.6710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2673551E-07  (-0.2390429E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003076
  -exchange      EXHF   =        88.51638767
  -V(xc)+E(xc)   XCENC  =       114.21852859
  PAW double counting   =      3724.76994129    -3734.28358502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333424
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time    8.3182: real time    8.3393
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.4481: real time   66.6306
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9667: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.7394: real time   75.9455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4866251E-07  (-0.2246573E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003595
  -exchange      EXHF   =        88.51638780
  -V(xc)+E(xc)   XCENC  =       114.21853063
  PAW double counting   =      3724.76994584    -3734.28358955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333129
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time    8.3176: real time    8.3401
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.3841: real time   66.5667
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9668: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   75.6724: real time   75.8798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9524683E-08  (-0.1992931E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003609
  -exchange      EXHF   =        88.51638772
  -V(xc)+E(xc)   XCENC  =       114.21852207
  PAW double counting   =      3724.76993489    -3734.28357865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332244
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time    8.3203: real time    8.3423
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.2414: real time   66.4222
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   75.5340: real time   75.7392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8374172E-08  (-0.1807471E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004776
  -exchange      EXHF   =        88.51638820
  -V(xc)+E(xc)   XCENC  =       114.21852388
  PAW double counting   =      3724.76995475    -3734.28359854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331304
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time    8.3177: real time    8.3408
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.2925: real time   66.4745
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9659: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.5808: real time   75.7883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1491799E-07  (-0.1733026E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007615
  -exchange      EXHF   =        88.51638896
  -V(xc)+E(xc)   XCENC  =       114.21853439
  PAW double counting   =      3724.77000180    -3734.28364562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329589
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306059 eV

  energy without entropy =      -94.63306059  energy(sigma->0) =      -94.63306059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time    8.3192: real time    8.3415
    SETDIJ:  cpu time    0.0813: real time    0.0815
    TRIAL :  cpu time   66.2961: real time   66.4786
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9648: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   75.6638: real time   75.8730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1541139E-08  (-0.2014492E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005836
  -exchange      EXHF   =        88.51638841
  -V(xc)+E(xc)   XCENC  =       114.21854300
  PAW double counting   =      3724.76997689    -3734.28362069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332174
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306059 eV

  energy without entropy =      -94.63306059  energy(sigma->0) =      -94.63306059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time    8.3197: real time    8.3406
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.3627: real time   66.5471
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   75.6531: real time   75.8608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3696141E-07  (-0.2105413E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62997898
  -exchange      EXHF   =        88.51638618
  -V(xc)+E(xc)   XCENC  =       114.21850085
  PAW double counting   =      3724.76984459    -3734.28348822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335690
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time    8.3224: real time    8.3435
    SETDIJ:  cpu time    0.0161: real time    0.0161
    TRIAL :  cpu time   66.2329: real time   66.4160
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.5406: real time   75.7473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2578508E-07  (-0.1993066E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007781
  -exchange      EXHF   =        88.51638902
  -V(xc)+E(xc)   XCENC  =       114.21854146
  PAW double counting   =      3724.77000482    -3734.28364862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330135
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time    8.3190: real time    8.3410
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   66.3937: real time   66.5743
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9656: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.6841: real time   75.8892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1813987E-08  (-0.2025107E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005357
  -exchange      EXHF   =        88.51638830
  -V(xc)+E(xc)   XCENC  =       114.21852232
  PAW double counting   =      3724.76996440    -3734.28360821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330573
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time    8.3172: real time    8.3398
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.3546: real time   66.5367
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9750: real time    0.9774
    --------------------------------------------
      LOOP:  cpu time   75.6520: real time   75.8592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2353408E-07  (-0.1941043E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006118
  -exchange      EXHF   =        88.51638859
  -V(xc)+E(xc)   XCENC  =       114.21853117
  PAW double counting   =      3724.76997690    -3734.28362073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330726
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time    8.3156: real time    8.3385
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.1308: real time   66.3131
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9643: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   75.4147: real time   75.6223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1101216E-07  (-0.2220777E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005017
  -exchange      EXHF   =        88.51638823
  -V(xc)+E(xc)   XCENC  =       114.21854276
  PAW double counting   =      3724.76996905    -3734.28361281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332958
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time    8.3167: real time    8.3400
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.3501: real time   66.5326
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.6362: real time   75.8443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5776246E-07  (-0.1943642E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999544
  -exchange      EXHF   =        88.51638655
  -V(xc)+E(xc)   XCENC  =       114.21849517
  PAW double counting   =      3724.76986947    -3734.28351311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333510
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time    8.3213: real time    8.3435
    SETDIJ:  cpu time    0.0015: real time    0.0016
    TRIAL :  cpu time   66.2426: real time   66.4232
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   75.5345: real time   75.7410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9575888E-07  (-0.2234768E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63010792
  -exchange      EXHF   =        88.51638993
  -V(xc)+E(xc)   XCENC  =       114.21856103
  PAW double counting   =      3724.77004381    -3734.28368774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329167
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time    8.3187: real time    8.3396
    SETDIJ:  cpu time    0.0923: real time    0.0925
    TRIAL :  cpu time   66.3345: real time   66.5176
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9680: real time    0.9704
    --------------------------------------------
      LOOP:  cpu time   75.7150: real time   75.9216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9709265E-07  (-0.2038868E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62998769
  -exchange      EXHF   =        88.51638644
  -V(xc)+E(xc)   XCENC  =       114.21850097
  PAW double counting   =      3724.76987621    -3734.28351977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334862
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time    8.3247: real time    8.3460
    SETDIJ:  cpu time    0.0011: real time    0.0012
    TRIAL :  cpu time   66.2201: real time   66.4017
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9677: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   75.5157: real time   75.7209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1100816E-06  (-0.1872616E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008718
  -exchange      EXHF   =        88.51638919
  -V(xc)+E(xc)   XCENC  =       114.21854267
  PAW double counting   =      3724.77002165    -3734.28366553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329337
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time    8.3183: real time    8.3409
    SETDIJ:  cpu time    0.0252: real time    0.0253
    TRIAL :  cpu time   66.3110: real time   66.4924
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9662: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.6222: real time   75.8286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1436874E-06  (-0.2013255E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004360
  -exchange      EXHF   =        88.51638804
  -V(xc)+E(xc)   XCENC  =       114.21853663
  PAW double counting   =      3724.76994626    -3734.28359006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332971
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time    8.3192: real time    8.3413
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.3553: real time   66.5371
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.6446: real time   75.8508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3562900E-07  (-0.2123661E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999276
  -exchange      EXHF   =        88.51638650
  -V(xc)+E(xc)   XCENC  =       114.21850406
  PAW double counting   =      3724.76986672    -3734.28351039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334660
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time    8.3145: real time    8.3371
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.4697: real time   66.6515
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9676: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   75.7565: real time   75.9634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1444705E-06  (-0.1854565E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007839
  -exchange      EXHF   =        88.51638906
  -V(xc)+E(xc)   XCENC  =       114.21855112
  PAW double counting   =      3724.77000333    -3734.28364716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331056
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306070 eV

  energy without entropy =      -94.63306070  energy(sigma->0) =      -94.63306070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time    8.3146: real time    8.3375
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.3451: real time   66.5277
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9641: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.6281: real time   75.8374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1533940E-06  (-0.1975542E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001175
  -exchange      EXHF   =        88.51638707
  -V(xc)+E(xc)   XCENC  =       114.21850737
  PAW double counting   =      3724.76988901    -3734.28353274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333142
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306055 eV

  energy without entropy =      -94.63306055  energy(sigma->0) =      -94.63306055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time    8.3191: real time    8.3401
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   66.2928: real time   66.4755
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9658: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.5842: real time   75.7903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290105E-06  (-0.1905168E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007873
  -exchange      EXHF   =        88.51638905
  -V(xc)+E(xc)   XCENC  =       114.21854096
  PAW double counting   =      3724.77000087    -3734.28364471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330003
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time    8.3128: real time    8.3337
    SETDIJ:  cpu time    0.0031: real time    0.0032
    TRIAL :  cpu time   66.5200: real time   66.7028
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.8052: real time   76.0115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7693552E-07  (-0.1812567E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003803
  -exchange      EXHF   =        88.51638788
  -V(xc)+E(xc)   XCENC  =       114.21853100
  PAW double counting   =      3724.76993378    -3734.28357753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332960
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time    8.3182: real time    8.3406
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.1976: real time   66.3794
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9661: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.4846: real time   75.6912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3986406E-07  (-0.1602020E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001189
  -exchange      EXHF   =        88.51638710
  -V(xc)+E(xc)   XCENC  =       114.21851214
  PAW double counting   =      3724.76989707    -3734.28354074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333616
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time    8.3152: real time    8.3373
    SETDIJ:  cpu time    0.0067: real time    0.0067
    TRIAL :  cpu time   66.3582: real time   66.5396
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9668: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.6505: real time   75.8564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1084240E-06  (-0.1655034E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007162
  -exchange      EXHF   =        88.51638887
  -V(xc)+E(xc)   XCENC  =       114.21855208
  PAW double counting   =      3724.76999179    -3734.28363564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331805
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time    8.3159: real time    8.3393
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.3289: real time   66.5106
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9661: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.6151: real time   75.8225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1872345E-06  (-0.1726968E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999906
  -exchange      EXHF   =        88.51638664
  -V(xc)+E(xc)   XCENC  =       114.21848764
  PAW double counting   =      3724.76987759    -3734.28352128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332393
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306048 eV

  energy without entropy =      -94.63306048  energy(sigma->0) =      -94.63306048
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time    8.3184: real time    8.3409
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.2457: real time   66.4272
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9660: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   75.5337: real time   75.7416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2185152E-06  (-0.1791689E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63012645
  -exchange      EXHF   =        88.51639047
  -V(xc)+E(xc)   XCENC  =       114.21857643
  PAW double counting   =      3724.77008180    -3734.28372576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60328909
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306070 eV

  energy without entropy =      -94.63306070  energy(sigma->0) =      -94.63306070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time    8.3216: real time    8.3426
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   66.3787: real time   66.5622
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9677: real time    0.9702
    --------------------------------------------
      LOOP:  cpu time   75.6743: real time   75.8812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2467418E-06  (-0.1659314E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62997620
  -exchange      EXHF   =        88.51638605
  -V(xc)+E(xc)   XCENC  =       114.21849423
  PAW double counting   =      3724.76984278    -3734.28348639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335282
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306045 eV

  energy without entropy =      -94.63306045  energy(sigma->0) =      -94.63306045
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time    8.3226: real time    8.3437
    SETDIJ:  cpu time    0.0223: real time    0.0224
    TRIAL :  cpu time   66.4169: real time   66.6004
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9652: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   75.7285: real time   75.9356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1857743E-06  (-0.1850317E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004539
  -exchange      EXHF   =        88.51638813
  -V(xc)+E(xc)   XCENC  =       114.21855370
  PAW double counting   =      3724.76994898    -3734.28359274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334522
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time    8.3169: real time    8.3396
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.3273: real time   66.5080
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.6141: real time   75.8199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5562515E-07  (-0.1682713E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62998506
  -exchange      EXHF   =        88.51638634
  -V(xc)+E(xc)   XCENC  =       114.21849868
  PAW double counting   =      3724.76985372    -3734.28349736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334880
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time    8.3214: real time    8.3437
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.2293: real time   66.4091
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9669: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   75.5225: real time   75.7270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4733056E-07  (-0.1588229E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007530
  -exchange      EXHF   =        88.51638894
  -V(xc)+E(xc)   XCENC  =       114.21853859
  PAW double counting   =      3724.76999495    -3734.28363879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330093
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time    8.3193: real time    8.3421
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.3940: real time   66.5755
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9659: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.6827: real time   75.8894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4656613E-08  (-0.2084373E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006005
  -exchange      EXHF   =        88.51638853
  -V(xc)+E(xc)   XCENC  =       114.21853438
  PAW double counting   =      3724.76997323    -3734.28361706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331157
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time    8.3189: real time    8.3409
    SETDIJ:  cpu time    0.0059: real time    0.0059
    TRIAL :  cpu time   66.2983: real time   66.4786
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9641: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.5885: real time   75.7949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1693206E-07  (-0.1728146E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003411
  -exchange      EXHF   =        88.51638774
  -V(xc)+E(xc)   XCENC  =       114.21852771
  PAW double counting   =      3724.76993925    -3734.28358300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333015
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time    8.3148: real time    8.3363
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   66.4940: real time   66.6756
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9684: real time    0.9709
    --------------------------------------------
      LOOP:  cpu time   75.7827: real time   75.9883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8818006E-07  (-0.1470423E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002770
  -exchange      EXHF   =        88.51638753
  -V(xc)+E(xc)   XCENC  =       114.21851094
  PAW double counting   =      3724.76992239    -3734.28356612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331951
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time    8.3182: real time    8.3404
    SETDIJ:  cpu time    0.0031: real time    0.0032
    TRIAL :  cpu time   66.1856: real time   66.3870
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9672: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.4758: real time   75.7018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7922927E-07  (-0.1607152E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63009130
  -exchange      EXHF   =        88.51638943
  -V(xc)+E(xc)   XCENC  =       114.21855348
  PAW double counting   =      3724.77002189    -3734.28366576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330030
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time    8.3097: real time    8.3336
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   66.1541: real time   66.5893
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9729
    --------------------------------------------
      LOOP:  cpu time   75.4356: real time   75.9024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7058316E-07  (-0.1557736E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000748
  -exchange      EXHF   =        88.51638696
  -V(xc)+E(xc)   XCENC  =       114.21851479
  PAW double counting   =      3724.76988865    -3734.28353234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334305
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time    8.2956: real time    8.3418
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3529: real time   66.7584
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9649: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   75.6163: real time   76.0711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5856782E-07  (-0.1663437E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003677
  -exchange      EXHF   =        88.51638784
  -V(xc)+E(xc)   XCENC  =       114.21852849
  PAW double counting   =      3724.76993574    -3734.28357953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332829
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time    8.3034: real time    8.3382
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.2951: real time   66.5328
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9668: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.5710: real time   75.8461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3536343E-07  (-0.1769864E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004638
  -exchange      EXHF   =        88.51638809
  -V(xc)+E(xc)   XCENC  =       114.21853107
  PAW double counting   =      3724.76995007    -3734.28359384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332152
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time    8.3289: real time    8.3513
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.3117: real time   66.5386
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9645: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   75.6103: real time   75.8620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2956949E-07  (-0.2031177E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003492
  -exchange      EXHF   =        88.51638774
  -V(xc)+E(xc)   XCENC  =       114.21853369
  PAW double counting   =      3724.76992723    -3734.28357098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333524
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time    8.3156: real time    8.3384
    SETDIJ:  cpu time    0.0059: real time    0.0059
    TRIAL :  cpu time   66.4547: real time   66.6373
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9645: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.7434: real time   75.9525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1759418E-08  (-0.1712669E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001509
  -exchange      EXHF   =        88.51638718
  -V(xc)+E(xc)   XCENC  =       114.21852681
  PAW double counting   =      3724.76990046    -3734.28354418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334765
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time    8.3196: real time    8.3411
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.4286: real time   66.6117
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9653: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   75.7185: real time   75.9256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4848334E-07  (-0.1462430E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001746
  -exchange      EXHF   =        88.51638720
  -V(xc)+E(xc)   XCENC  =       114.21851964
  PAW double counting   =      3724.76989900    -3734.28354272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333807
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306052 eV

  energy without entropy =      -94.63306052  energy(sigma->0) =      -94.63306052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time    8.3107: real time    8.3326
    SETDIJ:  cpu time    0.0908: real time    0.0919
    TRIAL :  cpu time   66.4460: real time   66.6273
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9647: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.8144: real time   76.0218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1288267E-06  (-0.1412437E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004888
  -exchange      EXHF   =        88.51638825
  -V(xc)+E(xc)   XCENC  =       114.21853195
  PAW double counting   =      3724.76994899    -3734.28359278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332008
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time    8.3114: real time    8.3337
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   66.3184: real time   66.5009
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.6024: real time   75.8101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2469824E-07  (-0.1653272E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005501
  -exchange      EXHF   =        88.51638831
  -V(xc)+E(xc)   XCENC  =       114.21852847
  PAW double counting   =      3724.76995857    -3734.28360239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331048
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time    8.3145: real time    8.3368
    SETDIJ:  cpu time    0.0145: real time    0.0145
    TRIAL :  cpu time   66.2643: real time   66.4495
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9642: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   75.5596: real time   75.7698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1341277E-07  (-0.1785467E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005562
  -exchange      EXHF   =        88.51638826
  -V(xc)+E(xc)   XCENC  =       114.21851816
  PAW double counting   =      3724.76995890    -3734.28360270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60329954
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time    8.3122: real time    8.3352
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.2922: real time   66.4880
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9652: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.5751: real time   75.7965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1033040E-06  (-0.1767754E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007281
  -exchange      EXHF   =        88.51638892
  -V(xc)+E(xc)   XCENC  =       114.21854161
  PAW double counting   =      3724.76999451    -3734.28363836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330651
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306074 eV

  energy without entropy =      -94.63306074  energy(sigma->0) =      -94.63306074
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time    8.3162: real time    8.3391
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.2262: real time   66.4170
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9706
    --------------------------------------------
      LOOP:  cpu time   75.5144: real time   75.7318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1236976E-06  (-0.1552458E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004149
  -exchange      EXHF   =        88.51638795
  -V(xc)+E(xc)   XCENC  =       114.21852703
  PAW double counting   =      3724.76994114    -3734.28358492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332223
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time    8.3164: real time    8.3383
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.3283: real time   66.5209
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9668: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   75.6151: real time   75.8320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4854019E-07  (-0.1655511E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002715
  -exchange      EXHF   =        88.51638755
  -V(xc)+E(xc)   XCENC  =       114.21852669
  PAW double counting   =      3724.76991689    -3734.28356060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333585
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time    8.3192: real time    8.3415
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.1508: real time   66.3425
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9646: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   75.4389: real time   75.6554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7514154E-07  (-0.1616157E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003062
  -exchange      EXHF   =        88.51638767
  -V(xc)+E(xc)   XCENC  =       114.21853092
  PAW double counting   =      3724.76992586    -3734.28356959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333679
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time    8.3157: real time    8.3373
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3412: real time   66.5335
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   75.6247: real time   75.8409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3114201E-07  (-0.1873270E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002583
  -exchange      EXHF   =        88.51638750
  -V(xc)+E(xc)   XCENC  =       114.21852049
  PAW double counting   =      3724.76991183    -3734.28355557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333093
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time    8.3171: real time    8.3409
    SETDIJ:  cpu time    0.1096: real time    0.1099
    TRIAL :  cpu time   66.4594: real time   66.6508
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9659: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.8561: real time   76.0741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8723327E-07  (-0.1699492E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004635
  -exchange      EXHF   =        88.51638815
  -V(xc)+E(xc)   XCENC  =       114.21853112
  PAW double counting   =      3724.76995411    -3734.28359788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332176
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306070 eV

  energy without entropy =      -94.63306070  energy(sigma->0) =      -94.63306070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time    8.3166: real time    8.3402
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3931: real time   66.5843
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9650: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.6782: real time   75.8956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4120102E-07  (-0.1436985E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005314
  -exchange      EXHF   =        88.51638825
  -V(xc)+E(xc)   XCENC  =       114.21852998
  PAW double counting   =      3724.76995798    -3734.28360180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331383
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time    8.3257: real time    8.3493
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   66.4309: real time   66.6229
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9644: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   75.7283: real time   75.9465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1155058E-09  (-0.1441349E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003602
  -exchange      EXHF   =        88.51638780
  -V(xc)+E(xc)   XCENC  =       114.21853479
  PAW double counting   =      3724.76993144    -3734.28357521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333536
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time    8.3207: real time    8.3443
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6033: real time   66.7956
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9632: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.8917: real time   76.1119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3168770E-07  (-0.1526524E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002170
  -exchange      EXHF   =        88.51638728
  -V(xc)+E(xc)   XCENC  =       114.21850550
  PAW double counting   =      3724.76991148    -3734.28355515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331994
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time    8.3192: real time    8.3405
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2768: real time   66.4705
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9658: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.5660: real time   75.7834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1378930E-06  (-0.1532000E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008559
  -exchange      EXHF   =        88.51638930
  -V(xc)+E(xc)   XCENC  =       114.21855437
  PAW double counting   =      3724.77001121    -3734.28365506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330690
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306076 eV

  energy without entropy =      -94.63306076  energy(sigma->0) =      -94.63306076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 399)  ---------------------------------------


    POTLOK:  cpu time    8.3195: real time    8.3409
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3434: real time   66.5359
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9657: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.6322: real time   75.8486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1739222E-06  (-0.1759372E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001216
  -exchange      EXHF   =        88.51638707
  -V(xc)+E(xc)   XCENC  =       114.21852497
  PAW double counting   =      3724.76989678    -3734.28354044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334872
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306059 eV

  energy without entropy =      -94.63306059  energy(sigma->0) =      -94.63306059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 400)  ---------------------------------------


    POTLOK:  cpu time    8.3176: real time    8.3406
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.2987: real time   66.4892
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9676: real time    0.9703
    --------------------------------------------
      LOOP:  cpu time   75.5873: real time   75.8035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9227278E-07  (-0.1425068E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000330
  -exchange      EXHF   =        88.51638682
  -V(xc)+E(xc)   XCENC  =       114.21850707
  PAW double counting   =      3724.76987577    -3734.28351944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333932
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306050 eV

  energy without entropy =      -94.63306050  energy(sigma->0) =      -94.63306050
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 401)  ---------------------------------------


    POTLOK:  cpu time    8.3153: real time    8.3381
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.3570: real time   66.5487
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9662: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.6433: real time   75.8601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1962198E-06  (-0.1521120E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007438
  -exchange      EXHF   =        88.51638896
  -V(xc)+E(xc)   XCENC  =       114.21854519
  PAW double counting   =      3724.76998904    -3734.28363289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330852
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 402)  ---------------------------------------


    POTLOK:  cpu time    8.3169: real time    8.3404
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2718: real time   66.4616
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9652: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.5566: real time   75.7724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1133426E-06  (-0.1641132E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003995
  -exchange      EXHF   =        88.51638787
  -V(xc)+E(xc)   XCENC  =       114.21852139
  PAW double counting   =      3724.76994263    -3734.28358638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331804
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306058 eV

  energy without entropy =      -94.63306058  energy(sigma->0) =      -94.63306058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 403)  ---------------------------------------


    POTLOK:  cpu time    8.3185: real time    8.3418
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.1822: real time   66.5093
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9622: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   75.4666: real time   75.8241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7636163E-07  (-0.1612659E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004154
  -exchange      EXHF   =        88.51638805
  -V(xc)+E(xc)   XCENC  =       114.21852048
  PAW double counting   =      3724.76994088    -3734.28358464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331579
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 404)  ---------------------------------------


    POTLOK:  cpu time    8.3007: real time    8.3430
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.0558: real time   66.4954
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9649: real time    0.9715
    --------------------------------------------
      LOOP:  cpu time   75.3252: real time   75.8137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3974446E-07  (-0.1486707E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007944
  -exchange      EXHF   =        88.51638906
  -V(xc)+E(xc)   XCENC  =       114.21854605
  PAW double counting   =      3724.77000164    -3734.28364548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330443
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 405)  ---------------------------------------


    POTLOK:  cpu time    8.2972: real time    8.3406
    SETDIJ:  cpu time    0.1066: real time    0.1070
    TRIAL :  cpu time   66.1071: real time   66.5880
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9727
    --------------------------------------------
      LOOP:  cpu time   75.4781: real time   76.0100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8598226E-07  (-0.1268395E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002145
  -exchange      EXHF   =        88.51638731
  -V(xc)+E(xc)   XCENC  =       114.21851106
  PAW double counting   =      3724.76991436    -3734.28355806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332572
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 406)  ---------------------------------------


    POTLOK:  cpu time    8.2957: real time    8.3395
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   65.9777: real time   66.4906
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9629: real time    0.9709
    --------------------------------------------
      LOOP:  cpu time   75.2391: real time   75.8039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8776942E-07  (-0.1718779E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006406
  -exchange      EXHF   =        88.51638863
  -V(xc)+E(xc)   XCENC  =       114.21854642
  PAW double counting   =      3724.76997627    -3734.28362010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331976
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306070 eV

  energy without entropy =      -94.63306070  energy(sigma->0) =      -94.63306070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 407)  ---------------------------------------


    POTLOK:  cpu time    8.3005: real time    8.3457
    SETDIJ:  cpu time    0.0212: real time    0.0214
    TRIAL :  cpu time   66.1757: real time   66.4552
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9655: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.4650: real time   75.7925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8995494E-07  (-0.1383625E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000791
  -exchange      EXHF   =        88.51638699
  -V(xc)+E(xc)   XCENC  =       114.21851131
  PAW double counting   =      3724.76989127    -3734.28353494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333923
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 408)  ---------------------------------------


    POTLOK:  cpu time    8.3235: real time    8.3470
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3449: real time   66.5356
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9676: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   75.6400: real time   75.8567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7670678E-08  (-0.1358771E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005770
  -exchange      EXHF   =        88.51638837
  -V(xc)+E(xc)   XCENC  =       114.21854554
  PAW double counting   =      3724.76996695    -3734.28361075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332493
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 409)  ---------------------------------------


    POTLOK:  cpu time    8.3182: real time    8.3409
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.5332: real time   66.7253
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9688: real time    0.9731
    --------------------------------------------
      LOOP:  cpu time   75.8223: real time   76.0413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1349235E-07  (-0.1418281E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000332
  -exchange      EXHF   =        88.51638685
  -V(xc)+E(xc)   XCENC  =       114.21851977
  PAW double counting   =      3724.76988285    -3734.28352652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60335212
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 410)  ---------------------------------------


    POTLOK:  cpu time    8.3201: real time    8.3418
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3502: real time   66.5461
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9635: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   75.6367: real time   75.8572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9790710E-08  (-0.1383741E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002810
  -exchange      EXHF   =        88.51638759
  -V(xc)+E(xc)   XCENC  =       114.21852525
  PAW double counting   =      3724.76991873    -3734.28356245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333354
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 411)  ---------------------------------------


    POTLOK:  cpu time    8.3171: real time    8.3389
    SETDIJ:  cpu time    0.0006: real time    0.0006
    TRIAL :  cpu time   66.1936: real time   66.3871
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9645: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   75.4791: real time   75.6970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4586218E-07  (-0.1232572E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004212
  -exchange      EXHF   =        88.51638798
  -V(xc)+E(xc)   XCENC  =       114.21853327
  PAW double counting   =      3724.76993670    -3734.28358047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332792
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 412)  ---------------------------------------


    POTLOK:  cpu time    8.2849: real time    8.3434
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3177: real time   66.5102
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    1.1024: real time    1.1056
    --------------------------------------------
      LOOP:  cpu time   75.7076: real time   75.9617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6535993E-07  (-0.1302842E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003500
  -exchange      EXHF   =        88.51638768
  -V(xc)+E(xc)   XCENC  =       114.21852262
  PAW double counting   =      3724.76992467    -3734.28356843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332404
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306059 eV

  energy without entropy =      -94.63306059  energy(sigma->0) =      -94.63306059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 413)  ---------------------------------------


    POTLOK:  cpu time    8.3196: real time    8.3422
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.3767: real time   66.5938
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   75.6662: real time   75.9089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9468567E-07  (-0.1292306E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004175
  -exchange      EXHF   =        88.51638802
  -V(xc)+E(xc)   XCENC  =       114.21852151
  PAW double counting   =      3724.76993837    -3734.28358215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331659
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 414)  ---------------------------------------


    POTLOK:  cpu time    8.3155: real time    8.3410
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.1887: real time   66.4066
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9915: real time    0.9945
    --------------------------------------------
      LOOP:  cpu time   75.4999: real time   75.7462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2383149E-07  (-0.1313347E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007251
  -exchange      EXHF   =        88.51638892
  -V(xc)+E(xc)   XCENC  =       114.21854852
  PAW double counting   =      3724.76998618    -3734.28363000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331374
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306071 eV

  energy without entropy =      -94.63306071  energy(sigma->0) =      -94.63306071
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 415)  ---------------------------------------


    POTLOK:  cpu time    8.3150: real time    8.3405
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3113: real time   66.5274
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9652: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   75.5949: real time   75.8404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9701489E-07  (-0.1419689E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001144
  -exchange      EXHF   =        88.51638700
  -V(xc)+E(xc)   XCENC  =       114.21851032
  PAW double counting   =      3724.76989220    -3734.28353589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333470
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 416)  ---------------------------------------


    POTLOK:  cpu time    8.3155: real time    8.3389
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.4755: real time   66.6914
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9653: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.7586: real time   76.0010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3746754E-07  (-0.1313647E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005122
  -exchange      EXHF   =        88.51638821
  -V(xc)+E(xc)   XCENC  =       114.21853856
  PAW double counting   =      3724.76995175    -3734.28359553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332432
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 417)  ---------------------------------------


    POTLOK:  cpu time    8.3161: real time    8.3395
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.3989: real time   66.6170
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9626: real time    0.9656
    --------------------------------------------
      LOOP:  cpu time   75.6810: real time   75.9255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2874185E-07  (-0.1431418E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003510
  -exchange      EXHF   =        88.51638780
  -V(xc)+E(xc)   XCENC  =       114.21853008
  PAW double counting   =      3724.76993050    -3734.28357427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333155
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 418)  ---------------------------------------


    POTLOK:  cpu time    8.3185: real time    8.3439
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.4184: real time   66.6388
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.7068: real time   75.9556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5888523E-08  (-0.1364145E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002480
  -exchange      EXHF   =        88.51638741
  -V(xc)+E(xc)   XCENC  =       114.21851079
  PAW double counting   =      3724.76991424    -3734.28355796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332222
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 419)  ---------------------------------------


    POTLOK:  cpu time    8.3158: real time    8.3405
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2243: real time   66.4369
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   75.5102: real time   75.7505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5534002E-07  (-0.1340386E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007249
  -exchange      EXHF   =        88.51638892
  -V(xc)+E(xc)   XCENC  =       114.21855120
  PAW double counting   =      3724.76999132    -3734.28363513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331640
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 420)  ---------------------------------------


    POTLOK:  cpu time    8.3157: real time    8.3406
    SETDIJ:  cpu time    0.1098: real time    0.1101
    TRIAL :  cpu time   66.2955: real time   66.5099
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9664: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   75.6896: real time   75.9320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6155051E-07  (-0.1178933E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001926
  -exchange      EXHF   =        88.51638727
  -V(xc)+E(xc)   XCENC  =       114.21850162
  PAW double counting   =      3724.76990800    -3734.28355171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331845
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 421)  ---------------------------------------


    POTLOK:  cpu time    8.3126: real time    8.3386
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.1448: real time   66.3539
    CORREC:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.9649: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   75.4251: real time   75.6629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4859976E-07  (-0.1174862E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63007918
  -exchange      EXHF   =        88.51638910
  -V(xc)+E(xc)   XCENC  =       114.21855320
  PAW double counting   =      3724.77000052    -3734.28364436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331186
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 422)  ---------------------------------------


    POTLOK:  cpu time    8.3174: real time    8.3427
    SETDIJ:  cpu time    0.0059: real time    0.0059
    TRIAL :  cpu time   66.7233: real time   66.9336
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9642: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   76.0128: real time   76.2513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4249114E-07  (-0.1355453E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002254
  -exchange      EXHF   =        88.51638740
  -V(xc)+E(xc)   XCENC  =       114.21852595
  PAW double counting   =      3724.76991321    -3734.28355691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333964
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 423)  ---------------------------------------


    POTLOK:  cpu time    8.3182: real time    8.3434
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3365: real time   66.5498
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   75.6234: real time   75.8659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7889366E-07  (-0.1359332E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000598
  -exchange      EXHF   =        88.51638683
  -V(xc)+E(xc)   XCENC  =       114.21850841
  PAW double counting   =      3724.76988351    -3734.28352719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333803
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306055 eV

  energy without entropy =      -94.63306055  energy(sigma->0) =      -94.63306055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 424)  ---------------------------------------


    POTLOK:  cpu time    8.3149: real time    8.3385
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.4413: real time   66.6488
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9651: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.7243: real time   75.9583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1190060E-06  (-0.1345830E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006580
  -exchange      EXHF   =        88.51638872
  -V(xc)+E(xc)   XCENC  =       114.21854802
  PAW double counting   =      3724.76997790    -3734.28362173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331968
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 425)  ---------------------------------------


    POTLOK:  cpu time    8.3152: real time    8.3392
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.3969: real time   66.6054
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9661: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   75.6819: real time   75.9173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3788591E-07  (-0.1599024E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002584
  -exchange      EXHF   =        88.51638749
  -V(xc)+E(xc)   XCENC  =       114.21852814
  PAW double counting   =      3724.76991530    -3734.28355903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333860
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306063 eV

  energy without entropy =      -94.63306063  energy(sigma->0) =      -94.63306063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 426)  ---------------------------------------


    POTLOK:  cpu time    8.3119: real time    8.3370
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.4687: real time   66.6742
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9664: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   75.7519: real time   75.9853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6515620E-08  (-0.1313362E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000653
  -exchange      EXHF   =        88.51638690
  -V(xc)+E(xc)   XCENC  =       114.21850330
  PAW double counting   =      3724.76988776    -3734.28353139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333256
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 427)  ---------------------------------------


    POTLOK:  cpu time    8.3179: real time    8.3422
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.2787: real time   66.4858
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9625: real time    0.9653
    --------------------------------------------
      LOOP:  cpu time   75.5645: real time   75.7986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4499589E-07  (-0.1318051E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63008167
  -exchange      EXHF   =        88.51638918
  -V(xc)+E(xc)   XCENC  =       114.21856035
  PAW double counting   =      3724.77000012    -3734.28364401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331654
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 428)  ---------------------------------------


    POTLOK:  cpu time    8.3163: real time    8.3393
    SETDIJ:  cpu time    0.0950: real time    0.0953
    TRIAL :  cpu time   66.3177: real time   66.5157
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9647: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.6971: real time   75.9213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1021431E-06  (-0.1337791E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.62999854
  -exchange      EXHF   =        88.51638670
  -V(xc)+E(xc)   XCENC  =       114.21850250
  PAW double counting   =      3724.76987276    -3734.28351642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333947
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306057 eV

  energy without entropy =      -94.63306057  energy(sigma->0) =      -94.63306057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 429)  ---------------------------------------


    POTLOK:  cpu time    8.3160: real time    8.3398
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.3303: real time   66.5361
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9634: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   75.6132: real time   75.8471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118924E-06  (-0.1138284E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005704
  -exchange      EXHF   =        88.51638844
  -V(xc)+E(xc)   XCENC  =       114.21853912
  PAW double counting   =      3724.76996190    -3734.28360569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331931
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 430)  ---------------------------------------


    POTLOK:  cpu time    8.3114: real time    8.3353
    SETDIJ:  cpu time    0.0062: real time    0.0063
    TRIAL :  cpu time   66.3005: real time   66.5100
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   75.5879: real time   75.8242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3628566E-07  (-0.1208524E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003666
  -exchange      EXHF   =        88.51638787
  -V(xc)+E(xc)   XCENC  =       114.21851874
  PAW double counting   =      3724.76993093    -3734.28357469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331873
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 431)  ---------------------------------------


    POTLOK:  cpu time    8.3099: real time    8.3330
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.5350: real time   66.7954
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9651: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.8127: real time   76.0989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3995956E-07  (-0.1123415E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006175
  -exchange      EXHF   =        88.51638859
  -V(xc)+E(xc)   XCENC  =       114.21853095
  PAW double counting   =      3724.76997183    -3734.28361563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60330657
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 432)  ---------------------------------------


    POTLOK:  cpu time    8.3063: real time    8.3307
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.2790: real time   66.4864
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9669: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   75.5568: real time   75.7913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2136085E-07  (-0.1181418E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005556
  -exchange      EXHF   =        88.51638837
  -V(xc)+E(xc)   XCENC  =       114.21854426
  PAW double counting   =      3724.76996801    -3734.28361176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332589
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 433)  ---------------------------------------


    POTLOK:  cpu time    8.3193: real time    8.3437
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.2927: real time   66.5023
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9652: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.5799: real time   75.8169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1037206E-06  (-0.1078988E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000963
  -exchange      EXHF   =        88.51638697
  -V(xc)+E(xc)   XCENC  =       114.21850962
  PAW double counting   =      3724.76989060    -3734.28353426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333577
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306056 eV

  energy without entropy =      -94.63306056  energy(sigma->0) =      -94.63306056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 434)  ---------------------------------------


    POTLOK:  cpu time    8.3100: real time    8.3352
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.3256: real time   66.5339
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9638: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   75.6028: real time   75.8392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063140E-06  (-0.9975578E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004336
  -exchange      EXHF   =        88.51638801
  -V(xc)+E(xc)   XCENC  =       114.21854332
  PAW double counting   =      3724.76994293    -3734.28358672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333675
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 435)  ---------------------------------------


    POTLOK:  cpu time    8.3090: real time    8.3330
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.3989: real time   66.6054
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9618: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   75.6734: real time   75.9085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5060747E-07  (-0.1190117E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001343
  -exchange      EXHF   =        88.51638708
  -V(xc)+E(xc)   XCENC  =       114.21850810
  PAW double counting   =      3724.76989414    -3734.28353787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333054
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 436)  ---------------------------------------


    POTLOK:  cpu time    8.3084: real time    8.3314
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.3797: real time   66.5897
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9646: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   75.6588: real time   75.8945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8228290E-07  (-0.9252085E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006837
  -exchange      EXHF   =        88.51638876
  -V(xc)+E(xc)   XCENC  =       114.21855115
  PAW double counting   =      3724.76998126    -3734.28362508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332032
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 437)  ---------------------------------------


    POTLOK:  cpu time    8.3126: real time    8.3357
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   66.3019: real time   66.5087
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9652: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.5856: real time   75.8183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7791368E-07  (-0.1046605E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001676
  -exchange      EXHF   =        88.51638726
  -V(xc)+E(xc)   XCENC  =       114.21850791
  PAW double counting   =      3724.76989813    -3734.28354184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332722
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306062 eV

  energy without entropy =      -94.63306062  energy(sigma->0) =      -94.63306062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 438)  ---------------------------------------


    POTLOK:  cpu time    8.3117: real time    8.3362
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.4439: real time   66.6528
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9649: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   75.7251: real time   75.9613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5297989E-07  (-0.9535455E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005044
  -exchange      EXHF   =        88.51638826
  -V(xc)+E(xc)   XCENC  =       114.21853885
  PAW double counting   =      3724.76995336    -3734.28359710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332549
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306067 eV

  energy without entropy =      -94.63306067  energy(sigma->0) =      -94.63306067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 439)  ---------------------------------------


    POTLOK:  cpu time    8.3107: real time    8.3352
    SETDIJ:  cpu time    0.0339: real time    0.0340
    TRIAL :  cpu time   66.2957: real time   66.5021
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.6084: real time   75.8421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2169691E-07  (-0.7758436E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003911
  -exchange      EXHF   =        88.51638789
  -V(xc)+E(xc)   XCENC  =       114.21851803
  PAW double counting   =      3724.76993444    -3734.28357823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331558
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 440)  ---------------------------------------


    POTLOK:  cpu time    8.3122: real time    8.3366
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.1831: real time   66.3900
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9654: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.4658: real time   75.6999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3147079E-07  (-0.9320458E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63005579
  -exchange      EXHF   =        88.51638833
  -V(xc)+E(xc)   XCENC  =       114.21854949
  PAW double counting   =      3724.76996146    -3734.28360526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333081
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306068 eV

  energy without entropy =      -94.63306068  energy(sigma->0) =      -94.63306068
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 441)  ---------------------------------------


    POTLOK:  cpu time    8.3095: real time    8.3341
    SETDIJ:  cpu time    0.0173: real time    0.0174
    TRIAL :  cpu time   66.3137: real time   66.5212
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9633: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   75.6062: real time   75.8428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7863764E-07  (-0.1000774E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63000458
  -exchange      EXHF   =        88.51638683
  -V(xc)+E(xc)   XCENC  =       114.21851088
  PAW double counting   =      3724.76988504    -3734.28352871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60334198
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306060 eV

  energy without entropy =      -94.63306060  energy(sigma->0) =      -94.63306060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 442)  ---------------------------------------


    POTLOK:  cpu time    8.3147: real time    8.3378
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.3017: real time   66.5095
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9653: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   75.5867: real time   75.8203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4622507E-07  (-0.1029192E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003406
  -exchange      EXHF   =        88.51638768
  -V(xc)+E(xc)   XCENC  =       114.21852092
  PAW double counting   =      3724.76992907    -3734.28357276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332340
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306065 eV

  energy without entropy =      -94.63306065  energy(sigma->0) =      -94.63306065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 443)  ---------------------------------------


    POTLOK:  cpu time    8.3113: real time    8.3353
    SETDIJ:  cpu time    0.0006: real time    0.0007
    TRIAL :  cpu time   66.3863: real time   66.5949
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9695
    --------------------------------------------
      LOOP:  cpu time   75.6685: real time   75.9038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4481808E-07  (-0.1027245E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006709
  -exchange      EXHF   =        88.51638880
  -V(xc)+E(xc)   XCENC  =       114.21855285
  PAW double counting   =      3724.76997424    -3734.28361810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332331
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 444)  ---------------------------------------


    POTLOK:  cpu time    8.3133: real time    8.3375
    SETDIJ:  cpu time    0.0018: real time    0.0019
    TRIAL :  cpu time   66.1821: real time   66.3882
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9658: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   75.4648: real time   75.6980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8223378E-07  (-0.9670537E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63001484
  -exchange      EXHF   =        88.51638715
  -V(xc)+E(xc)   XCENC  =       114.21849879
  PAW double counting   =      3724.76989701    -3734.28354072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331991
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 445)  ---------------------------------------


    POTLOK:  cpu time    8.3074: real time    8.3311
    SETDIJ:  cpu time    0.0236: real time    0.0237
    TRIAL :  cpu time   66.3760: real time   66.5919
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9647: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   75.6738: real time   75.9163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8024017E-07  (-0.9511254E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006666
  -exchange      EXHF   =        88.51638876
  -V(xc)+E(xc)   XCENC  =       114.21854438
  PAW double counting   =      3724.76998054    -3734.28362437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331525
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306069 eV

  energy without entropy =      -94.63306069  energy(sigma->0) =      -94.63306069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 446)  ---------------------------------------


    POTLOK:  cpu time    8.3109: real time    8.3361
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.1769: real time   66.3825
    CORREC:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   75.4569: real time   75.6906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2808201E-07  (-0.1065544E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63004243
  -exchange      EXHF   =        88.51638798
  -V(xc)+E(xc)   XCENC  =       114.21853128
  PAW double counting   =      3724.76994385    -3734.28358757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332567
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306066 eV

  energy without entropy =      -94.63306066  energy(sigma->0) =      -94.63306066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 447)  ---------------------------------------


    POTLOK:  cpu time    8.3102: real time    8.3343
    SETDIJ:  cpu time    0.0961: real time    0.0964
    TRIAL :  cpu time   66.3151: real time   66.5092
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9645: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   75.6893: real time   75.9114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5439597E-07  (-0.9309177E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002223
  -exchange      EXHF   =        88.51638735
  -V(xc)+E(xc)   XCENC  =       114.21851245
  PAW double counting   =      3724.76991346    -3734.28355714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332640
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306061 eV

  energy without entropy =      -94.63306061  energy(sigma->0) =      -94.63306061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 448)  ---------------------------------------


    POTLOK:  cpu time    8.3156: real time    8.3366
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.1035: real time   66.2836
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9661: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   75.3899: real time   75.5948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118701E-06  (-0.9957980E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63006503
  -exchange      EXHF   =        88.51638869
  -V(xc)+E(xc)   XCENC  =       114.21854473
  PAW double counting   =      3724.76997634    -3734.28362015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60331721
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306072 eV

  energy without entropy =      -94.63306072  energy(sigma->0) =      -94.63306072
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 449)  ---------------------------------------


    POTLOK:  cpu time    8.3168: real time    8.3380
    SETDIJ:  cpu time    0.0307: real time    0.0308
    TRIAL :  cpu time   66.2035: real time   66.3863
    CORREC:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.9656: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   75.5188: real time   75.7253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7511471E-07  (-0.1121794E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63003007
  -exchange      EXHF   =        88.51638754
  -V(xc)+E(xc)   XCENC  =       114.21852482
  PAW double counting   =      3724.76992196    -3734.28356569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60333113
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 450)  ---------------------------------------


    POTLOK:  cpu time    8.3130: real time    8.3341
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   66.4061: real time   66.5905
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   63.7444: real time   63.9196
    CHARGE:  cpu time    0.9645: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time  139.4336: real time  139.8168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6959908E-08  (-0.9270386E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2055926 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.86363792
  -Hartree energ DENC   =     -3575.63002984
  -exchange      EXHF   =        88.51638825
  -V(xc)+E(xc)   XCENC  =       114.21852072
  PAW double counting   =      3724.76991985    -3734.28356358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.60332730
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63306064 eV

  energy without entropy =      -94.63306064  energy(sigma->0) =      -94.63306064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.0919


 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 -56.9967       2 -57.0030       3 -57.0056       4 -57.0094       5 -41.3107
       6 -41.2715       7 -41.2760       8 -41.2788       9 -69.8174      10 -69.8241
      11 -69.8266      12 -69.8330
 
 
 
 E-fermi : -10.1289     XC(G=0):  -0.1186     alpha+bet : -0.0564


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6102      2.00000
      2     -25.5852      2.00000
      3     -25.5795      2.00000
      4     -25.5541      2.00000
      5     -16.6995      2.00000
      6     -16.4088      2.00000
      7     -16.3875      2.00000
      8     -16.0402      2.00000
      9     -11.7225      2.00000
     10     -11.1337      2.00000
     11     -11.1263      2.00000
     12     -10.5726      2.00000
     13     -10.3768      2.00000
     14     -10.3768      2.00000
     15     -10.3015      2.00000
     16     -10.3015      2.00000
     17     -10.2956      2.00000
     18     -10.2956      2.00000
     19     -10.2169      2.00000
     20     -10.2169      2.00000
     21      -0.7665      0.00000
     22      -0.7664      0.00000
     23      -0.2626      0.00000
     24      -0.2625      0.00000
     25      -0.2580      0.00000
     26      -0.2580      0.00000
     27       0.1953      0.00000

 k-point     2 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.6049      2.00000
      2     -25.5991      2.00000
      3     -25.5655      2.00000
      4     -25.5596      2.00000
      5     -16.6256      2.00000
      6     -16.6055      2.00000
      7     -16.1636      2.00000
      8     -16.1421      2.00000
      9     -11.5469      2.00000
     10     -11.5396      2.00000
     11     -10.7377      2.00000
     12     -10.7301      2.00000
     13     -10.3571      2.00000
     14     -10.3571      2.00000
     15     -10.3513      2.00000
     16     -10.3512      2.00000
     17     -10.2442      2.00000
     18     -10.2441      2.00000
     19     -10.2383      2.00000
     20     -10.2383      2.00000
     21      -0.6282      0.00000
     22      -0.6281      0.00000
     23      -0.6230      0.00000
     24      -0.6229      0.00000
     25       0.1206      0.00000
     26       0.1227      0.00000
     27       0.1235      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  13.457   0.000  -0.002   0.000  -0.000   0.010  -0.000
 13.457  17.891   0.000  -0.003   0.000  -0.000   0.013  -0.000
  0.000   0.000  -4.359  -0.000   0.000   8.544   0.000  -0.000
 -0.002  -0.003  -0.000  -4.396   0.000   0.000   8.602  -0.000
  0.000   0.000   0.000   0.000  -4.359  -0.000  -0.000   8.544
 -0.000  -0.000   8.544   0.000  -0.000 -18.877  -0.000   0.000
  0.010   0.013   0.000   8.602  -0.000  -0.000 -18.966   0.000
 -0.000  -0.000  -0.000  -0.000   8.544   0.000   0.000 -18.877
 total augmentation occupancy for first ion, spin component:           1
  8.506  -3.783  -0.000  -1.269   0.000  -0.000  -0.232   0.000
 -3.783   1.803  -0.000   0.809  -0.000  -0.000   0.140  -0.000
 -0.000  -0.000   1.188  -0.000  -0.000   0.076  -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   0.076
 -0.000  -0.000   0.076  -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   0.076   0.000  -0.000   0.005


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


    FORLOC:  cpu time    0.4148: real time    0.4158
    FORHF :  cpu time   52.7861: real time   52.9297
    FORNL :  cpu time    0.5580: real time    0.5604
    STRESS:  cpu time    4.0856: real time    4.0960
    FORCOR:  cpu time    8.3985: real time    8.4205
    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)   -0.31156

 E6    (eV) :    -0.1518
 E8    (eV) :    -0.1597
 % E8        : 51.27
    FORVDW:  cpu time    0.0121: real time    0.0122

  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    -680.46200  -680.46697  3552.79238     0.00000     0.00000    -0.36448
  Hartree   140.11305   140.11159  3295.40540    -0.00000     0.00000    -0.08179
  E(xc)    -128.77036  -128.77039  -121.86954     0.00000     0.00000    -0.00335
  Local      51.97036    51.97600 -7197.21552     0.00000    -0.00000     0.40397
  n-local   -54.39298   -54.39303   -73.75992    -0.00000    -0.00000     0.00220
  augment     2.17903     2.17905     1.86659     0.00000     0.00000    -0.00085
  Kinetic   701.01207   701.01305   583.52312     0.00000     0.00000     0.04023
  Fock      -32.23015   -32.23013   -40.56981     0.00000    -0.00000     0.00269
  vdW        -0.00002    -0.00002    -0.45867     0.00000     0.00000    -0.00004
  -------------------------------------------------------------------------------------
  Total      -0.11348    -0.11331     0.18156     0.00000     0.00000    -0.00142
  in kB      -0.01193    -0.01192     0.01909     0.00000     0.00000    -0.00015
  external pressure =       -0.00 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
 -----------------------------------------------------------------------------------------------
   -.195E-01 -.696E-07 -.143E+03   0.161E-01 -.149E-17 0.150E+03   0.363E-02 -.926E-22 -.639E+01
   -.169E-02 0.298E-06 -.143E+03   0.170E-02 -.204E-17 0.150E+03   -.556E-05 0.662E-23 -.640E+01
   -.346E-02 -.137E-05 -.143E+03   0.356E-02 0.549E-18 0.150E+03   -.209E-03 0.414E-23 -.640E+01
   -.410E+00 0.104E-05 -.143E+03   0.402E+00 -.550E-18 0.150E+03   -.220E-01 0.397E-22 -.645E+01
   0.534E+00 0.276E-07 -.352E+02   -.567E+00 0.191E-17 0.419E+02   0.523E-01 -.414E-24 -.627E+01
   -.135E-02 0.556E-07 -.348E+02   0.168E-02 -.713E-18 0.412E+02   0.858E-04 0.496E-23 -.619E+01
   -.359E-03 0.123E-06 -.348E+02   0.383E-03 -.753E-18 0.412E+02   -.570E-05 -.207E-24 -.619E+01
   -.114E-02 -.564E-07 -.348E+02   0.169E-02 -.467E-18 0.412E+02   -.126E-03 0.290E-23 -.619E+01
   -.730E-01 -.107E-05 0.152E+03   0.774E-01 0.225E-18 -.192E+03   -.734E-02 0.265E-22 0.362E+02
   -.284E-02 0.814E-06 0.152E+03   0.294E-02 0.198E-17 -.192E+03   -.143E-03 0.207E-23 0.362E+02
   -.263E-02 0.519E-06 0.152E+03   0.273E-02 0.275E-17 -.192E+03   -.106E-03 -.397E-22 0.362E+02
   -.835E-01 -.228E-05 0.152E+03   0.572E-01 0.366E-17 -.192E+03   0.368E-01 -.106E-21 0.362E+02
 -----------------------------------------------------------------------------------------------
   -.661E-01 -.200E-05 -.104E+03   0.416E-16 0.506E-17 0.114E-12   0.629E-01 -.152E-21 0.943E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.23063         0.000340     -0.000000      0.000807
      0.00000      0.00000      8.46296         0.000011      0.000000     -0.002431
      0.00000      0.00000     12.69528        -0.000120     -0.000000     -0.002422
      0.00000      0.00000     16.92761        -0.032057     -0.000000     -0.176388
     29.99129      0.00000      1.07484         0.021029      0.000000      0.164050
      0.00000      0.00000      5.31208         0.000419     -0.000000     -0.001323
      0.00000      0.00000      9.54441         0.000022     -0.000000     -0.000574
      0.00000      0.00000     13.77673         0.000426      0.000000     -0.001329
      0.00000      0.00000      3.08417        -0.003605     -0.000000      0.001282
      0.00000      0.00000      7.31649        -0.000044     -0.000000      0.003425
      0.00000      0.00000     11.54882        -0.000009      0.000000      0.003344
      0.00000      0.00000     15.78114         0.013587      0.000000      0.011559
 -----------------------------------------------------------------------------------
    total drift:                               -0.000040     -0.000002     -0.000539


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -94.94461688 eV

  energy  without entropy=      -94.94461688  energy(sigma->0) =      -94.94461688
  enthalpy is  TOTEN    =       -94.93510709 eV   P V=        0.00950979



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


    POTLOK:  cpu time    8.2967: real time    8.3185


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


     LOOP+:  cpu time34181.2965: real time34302.2164
    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):    34249.188
                            User time (sec):    32285.364
                          System time (sec):     1963.823
                         Elapsed time (sec):    34370.316
  
                   Maximum memory used (kb):     1269736.
                   Average memory used (kb):           0.
  
                          Minor page faults:     12864452
                          Major page faults:            0
                 Voluntary context switches:          481
