 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.10.21  12:00:33
 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  1.000  0.000  0.250-   6 1.09   9 1.14
   2  0.000  0.000  0.500-   7 1.08  10 1.15
   3  0.000  0.000  0.750-   8 1.08  11 1.15
   4  0.000  0.000  1.000-   5 1.08  12 1.15
   5  0.000  0.000  0.064-   4 1.08
   6  0.000  0.000  0.314-   1 1.09
   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 1.14
  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) 
   0.99970970  0.00000000  0.24960968
   0.00000000  0.00000000  0.49989998
   0.00000000  0.00000000  0.74989998
   0.00000000  0.00000000  0.99989998
   0.00000000  0.00000000  0.06378038
   0.00000000  0.00000000  0.31378038
   0.00000000  0.00000000  0.56378038
   0.00000000  0.00000000  0.81378038
   0.00000000  0.00000000  0.18217917
   0.00000000  0.00000000  0.43217917
   0.00000000  0.00000000  0.68217917
   0.00000000  0.00000000  0.93217917
 
 position of ions in cartesian coordinates  (Angst):
  29.99129099  0.00000000  4.22571728
   0.00000000  0.00000000  8.46295700
   0.00000000  0.00000000 12.69528214
   0.00000000  0.00000000 16.92760729
   0.00000000  0.00000000  1.07975716
   0.00000000  0.00000000  5.31208230
   0.00000000  0.00000000  9.54440744
   0.00000000  0.00000000 13.77673259
   0.00000000  0.00000000  3.08416591
   0.00000000  0.00000000  7.31649105
   0.00000000  0.00000000 11.54881619
   0.00000000  0.00000000 15.78114134
 


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


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

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

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


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


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

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

 real space projection operators:
  total allocation   :        669.38 KBytes
  max/ min on nodes  :        167.91          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    2.3978: real time    2.4050
 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    0.0020: real time    0.0020


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


    POTLOK:  cpu time    8.5269: real time    8.5508
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   66.8141: real time   67.2133
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9603: real time    0.9629
    --------------------------------------------
      LOOP:  cpu time   76.3660: real time   76.7921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9454530E+02  (-0.7420107E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2002695 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.51125314
  -exchange      EXHF   =        88.42435386
  -V(xc)+E(xc)   XCENC  =       114.24568694
  PAW double counting   =      3787.90829443    -3797.42658202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.09870956
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.54529641 eV

  energy without entropy =      -94.54529641  energy(sigma->0) =      -94.54529641
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5742: real time    8.5987
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.8250: real time   67.0255
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.3593: real time   76.5883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5181711E-01  (-0.3067817E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1981132 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3575.18549287
  -exchange      EXHF   =        88.43029816
  -V(xc)+E(xc)   XCENC  =       114.18827754
  PAW double counting   =      3763.01714729    -3772.51821959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.44203713
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.59711352 eV

  energy without entropy =      -94.59711352  energy(sigma->0) =      -94.59711352
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6152: real time    8.6394
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.9093: real time   67.1489
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9660
    --------------------------------------------
      LOOP:  cpu time   76.4891: real time   76.7641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2057001E-01  (-0.1218199E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2001759 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3574.94011512
  -exchange      EXHF   =        88.46146540
  -V(xc)+E(xc)   XCENC  =       114.17745898
  PAW double counting   =      3742.01226168    -3751.50756075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.73410680
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.61768354 eV

  energy without entropy =      -94.61768354  energy(sigma->0) =      -94.61768354
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6206: real time    8.6448
    SETDIJ:  cpu time    0.0060: real time    0.0060
    TRIAL :  cpu time   66.5767: real time   67.1479
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9609
    --------------------------------------------
      LOOP:  cpu time   76.1657: real time   76.7637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8428149E-02  (-0.4803959E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2029081 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3575.85167724
  -exchange      EXHF   =        88.50825831
  -V(xc)+E(xc)   XCENC  =       114.21676035
  PAW double counting   =      3729.56431999    -3739.06777562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.90891056
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.62611168 eV

  energy without entropy =      -94.62611168  energy(sigma->0) =      -94.62611168
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5970: real time    8.6216
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   66.8212: real time   67.0166
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   76.3854: real time   76.6095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3253386E-02  (-0.1919227E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2048083 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.33054869
  -exchange      EXHF   =        88.52883484
  -V(xc)+E(xc)   XCENC  =       114.23675489
  PAW double counting   =      3723.69745767    -3733.20851440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.46626246
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.62936507 eV

  energy without entropy =      -94.62936507  energy(sigma->0) =      -94.62936507
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6268: real time    8.6498
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.8352: real time   67.0867
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   76.4225: real time   76.7012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1275747E-02  (-0.6742854E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2058170 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.26820395
  -exchange      EXHF   =        88.52784970
  -V(xc)+E(xc)   XCENC  =       114.23299706
  PAW double counting   =      3722.61460012    -3732.12910747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.52168936
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63064082 eV

  energy without entropy =      -94.63064082  energy(sigma->0) =      -94.63064082
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5835: real time    8.6144
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6225: real time   67.0442
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   76.1682: real time   76.6234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4337566E-03  (-0.2397613E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2064096 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.15818243
  -exchange      EXHF   =        88.52528076
  -V(xc)+E(xc)   XCENC  =       114.22900129
  PAW double counting   =      3724.42052250    -3733.93640835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.62420143
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63107457 eV

  energy without entropy =      -94.63107457  energy(sigma->0) =      -94.63107457
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5247: real time    8.7001
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.9780: real time   67.1749
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   76.4640: real time   76.8402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1562357E-03  (-0.8260294E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2067997 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.16426333
  -exchange      EXHF   =        88.52653856
  -V(xc)+E(xc)   XCENC  =       114.22971475
  PAW double counting   =      3726.88753972    -3736.40449664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.61917694
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63123081 eV

  energy without entropy =      -94.63123081  energy(sigma->0) =      -94.63123081
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6098: real time    8.6327
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.7522: real time   66.9796
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9582: real time    0.9608
    --------------------------------------------
      LOOP:  cpu time   76.3269: real time   76.5798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4938960E-04  (-0.3106502E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2070219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.20232625
  -exchange      EXHF   =        88.52832808
  -V(xc)+E(xc)   XCENC  =       114.23141480
  PAW double counting   =      3728.73434520    -3738.25220254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.58375256
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63128020 eV

  energy without entropy =      -94.63128020  energy(sigma->0) =      -94.63128020
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6007: real time    8.6249
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.5879: real time   66.9982
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   76.1499: real time   76.5870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2026554E-04  (-0.1210081E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071196 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.20830084
  -exchange      EXHF   =        88.52859849
  -V(xc)+E(xc)   XCENC  =       114.23178283
  PAW double counting   =      3729.85464621    -3739.37301402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.57792623
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63130046 eV

  energy without entropy =      -94.63130046  energy(sigma->0) =      -94.63130046
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5959: real time    8.6281
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   66.8442: real time   67.1796
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   76.4048: real time   76.7749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6085275E-05  (-0.4837658E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071618 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19079703
  -exchange      EXHF   =        88.52794248
  -V(xc)+E(xc)   XCENC  =       114.23095745
  PAW double counting   =      3730.45134104    -3739.96991227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59375130
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63130655 eV

  energy without entropy =      -94.63130655  energy(sigma->0) =      -94.63130655
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6044: real time    8.6265
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.6851: real time   66.8777
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9492: real time    0.9620
    --------------------------------------------
      LOOP:  cpu time   76.2436: real time   76.4711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4312090E-05  (-0.2072683E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071627 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.18993252
  -exchange      EXHF   =        88.52782121
  -V(xc)+E(xc)   XCENC  =       114.23090001
  PAW double counting   =      3730.80360621    -3740.32227534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59434351
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131086 eV

  energy without entropy =      -94.63131086  energy(sigma->0) =      -94.63131086
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6098: real time    8.6318
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.6246: real time   67.0025
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9584: real time    0.9608
    --------------------------------------------
      LOOP:  cpu time   76.1974: real time   76.5998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020695E-05  (-0.9493880E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071522 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19130693
  -exchange      EXHF   =        88.52782903
  -V(xc)+E(xc)   XCENC  =       114.23094849
  PAW double counting   =      3730.98396738    -3740.50264066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59302228
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131188 eV

  energy without entropy =      -94.63131188  energy(sigma->0) =      -94.63131188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6038: real time    8.6339
    SETDIJ:  cpu time    0.0007: real time    0.0008
    TRIAL :  cpu time   66.6891: real time   67.0248
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0065: real time    1.0091
    --------------------------------------------
      LOOP:  cpu time   76.3042: real time   76.6726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3119226E-06  (-0.6483755E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071431 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19164753
  -exchange      EXHF   =        88.52783569
  -V(xc)+E(xc)   XCENC  =       114.23096024
  PAW double counting   =      3731.03878850    -3740.55742976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59273241
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131219 eV

  energy without entropy =      -94.63131219  energy(sigma->0) =      -94.63131219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6577: real time    8.6802
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8700: real time   67.0503
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9495: real time    0.9635
    --------------------------------------------
      LOOP:  cpu time   76.4846: real time   76.7013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9548967E-07  (-0.7417248E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071373 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19144577
  -exchange      EXHF   =        88.52782412
  -V(xc)+E(xc)   XCENC  =       114.23096912
  PAW double counting   =      3731.02398777    -3740.54260010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59296032
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131210 eV

  energy without entropy =      -94.63131210  energy(sigma->0) =      -94.63131210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6134: real time    8.6352
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6725: real time   67.0621
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9574: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   76.2480: real time   76.6619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5572738E-06  (-0.1030072E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068731
  -exchange      EXHF   =        88.52780081
  -V(xc)+E(xc)   XCENC  =       114.23092508
  PAW double counting   =      3730.98502806    -3740.50362285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366952
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131266 eV

  energy without entropy =      -94.63131266  energy(sigma->0) =      -94.63131266
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6051: real time    8.6346
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.5186: real time   66.8669
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   76.0858: real time   76.4661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5182656E-06  (-0.8411850E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071298 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19055291
  -exchange      EXHF   =        88.52779543
  -V(xc)+E(xc)   XCENC  =       114.23094407
  PAW double counting   =      3730.95267498    -3740.47125721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59382958
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131214 eV

  energy without entropy =      -94.63131214  energy(sigma->0) =      -94.63131214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6092: real time    8.6309
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.9072: real time   67.0831
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0880: real time    1.0936
    --------------------------------------------
      LOOP:  cpu time   76.6093: real time   76.8125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5074853E-06  (-0.4923533E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068410
  -exchange      EXHF   =        88.52779929
  -V(xc)+E(xc)   XCENC  =       114.23092206
  PAW double counting   =      3730.92964461    -3740.44821904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368854
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131265 eV

  energy without entropy =      -94.63131265  energy(sigma->0) =      -94.63131265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5983: real time    8.6240
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6551: real time   67.0530
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9603
    --------------------------------------------
      LOOP:  cpu time   76.2161: real time   76.6423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4352341E-06  (-0.4248828E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19075416
  -exchange      EXHF   =        88.52780032
  -V(xc)+E(xc)   XCENC  =       114.23094604
  PAW double counting   =      3730.91689110    -3740.43545812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59365046
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131221 eV

  energy without entropy =      -94.63131221  energy(sigma->0) =      -94.63131221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6023: real time    8.6325
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.6609: real time   67.0314
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9992: real time    1.0116
    --------------------------------------------
      LOOP:  cpu time   76.2676: real time   76.6807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2940910E-06  (-0.4980412E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071251 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19074275
  -exchange      EXHF   =        88.52780133
  -V(xc)+E(xc)   XCENC  =       114.23094033
  PAW double counting   =      3730.90893044    -3740.42749494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366000
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131250 eV

  energy without entropy =      -94.63131250  energy(sigma->0) =      -94.63131250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6075: real time    8.6304
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.9325: real time   67.1105
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9627: real time    0.9650
    --------------------------------------------
      LOOP:  cpu time   76.5161: real time   76.7194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5980132E-06  (-0.4673498E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071254 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19055621
  -exchange      EXHF   =        88.52779485
  -V(xc)+E(xc)   XCENC  =       114.23092357
  PAW double counting   =      3730.90537983    -3740.42394156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59382546
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131191 eV

  energy without entropy =      -94.63131191  energy(sigma->0) =      -94.63131191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6031: real time    8.6249
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   67.1597: real time   67.5435
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.7239: real time   77.1320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1090538E-05  (-0.4973896E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19099636
  -exchange      EXHF   =        88.52780614
  -V(xc)+E(xc)   XCENC  =       114.23096699
  PAW double counting   =      3730.90425595    -3740.42281850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59344029
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131300 eV

  energy without entropy =      -94.63131300  energy(sigma->0) =      -94.63131300
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5857: real time    8.6195
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.6631: real time   67.0323
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9511: real time    0.9537
    --------------------------------------------
      LOOP:  cpu time   76.2087: real time   76.6144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1228163E-05  (-0.5135671E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071252 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19029546
  -exchange      EXHF   =        88.52778648
  -V(xc)+E(xc)   XCENC  =       114.23090894
  PAW double counting   =      3730.90274139    -3740.42130191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59406429
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131177 eV

  energy without entropy =      -94.63131177  energy(sigma->0) =      -94.63131177
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6012: real time    8.6241
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.8734: real time   67.0604
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   76.4418: real time   76.6547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1319757E-05  (-0.4804589E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19095169
  -exchange      EXHF   =        88.52780544
  -V(xc)+E(xc)   XCENC  =       114.23095096
  PAW double counting   =      3730.90349976    -3740.42206206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59346858
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131309 eV

  energy without entropy =      -94.63131309  energy(sigma->0) =      -94.63131309
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6067: real time    8.6295
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.9580: real time   67.1902
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.5275: real time   76.7850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1376384E-05  (-0.4605067E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071251 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069578
  -exchange      EXHF   =        88.52779714
  -V(xc)+E(xc)   XCENC  =       114.23094305
  PAW double counting   =      3730.90344250    -3740.42200345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370824
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131171 eV

  energy without entropy =      -94.63131171  energy(sigma->0) =      -94.63131171
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5022: real time    8.6744
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.6614: real time   67.0415
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   76.1272: real time   76.6820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5790130E-06  (-0.4238528E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066989
  -exchange      EXHF   =        88.52779791
  -V(xc)+E(xc)   XCENC  =       114.23092628
  PAW double counting   =      3730.90314379    -3740.42170545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371802
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131229 eV

  energy without entropy =      -94.63131229  energy(sigma->0) =      -94.63131229
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6071: real time    8.6287
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.9090: real time   67.0836
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.4772: real time   76.6760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2118704E-06  (-0.4125744E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071251 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072139
  -exchange      EXHF   =        88.52779717
  -V(xc)+E(xc)   XCENC  =       114.23094249
  PAW double counting   =      3730.90369566    -3740.42225630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368279
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131208 eV

  energy without entropy =      -94.63131208  energy(sigma->0) =      -94.63131208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5969: real time    8.6208
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   66.8968: real time   67.1322
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.4614: real time   76.7232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4145199E-06  (-0.4627568E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19081974
  -exchange      EXHF   =        88.52780172
  -V(xc)+E(xc)   XCENC  =       114.23094164
  PAW double counting   =      3730.90329832    -3740.42186027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59358724
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131249 eV

  energy without entropy =      -94.63131249  energy(sigma->0) =      -94.63131249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5956: real time    8.6261
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.6077: real time   67.1361
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.1657: real time   76.7271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2689785E-07  (-0.4264950E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19054993
  -exchange      EXHF   =        88.52779354
  -V(xc)+E(xc)   XCENC  =       114.23094348
  PAW double counting   =      3730.90306678    -3740.42162744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59385203
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131252 eV

  energy without entropy =      -94.63131252  energy(sigma->0) =      -94.63131252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5979: real time    8.6196
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.7548: real time   66.9325
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   76.3154: real time   76.5172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2796560E-06  (-0.3635363E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19061819
  -exchange      EXHF   =        88.52779523
  -V(xc)+E(xc)   XCENC  =       114.23090481
  PAW double counting   =      3730.90293092    -3740.42149217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374647
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131280 eV

  energy without entropy =      -94.63131280  energy(sigma->0) =      -94.63131280
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6037: real time    8.6256
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   66.7079: real time   66.9434
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9608
    --------------------------------------------
      LOOP:  cpu time   76.2803: real time   76.5403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5963561E-06  (-0.3639827E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19113608
  -exchange      EXHF   =        88.52781010
  -V(xc)+E(xc)   XCENC  =       114.23099383
  PAW double counting   =      3730.90384748    -3740.42240914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59333147
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5933: real time    8.6230
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.4293: real time   66.8093
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0036: real time    1.0063
    --------------------------------------------
      LOOP:  cpu time   76.0318: real time   76.4441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118638E-06  (-0.4024702E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19018422
  -exchange      EXHF   =        88.52778253
  -V(xc)+E(xc)   XCENC  =       114.23087312
  PAW double counting   =      3730.90215296    -3740.42071308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59413671
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131232 eV

  energy without entropy =      -94.63131232  energy(sigma->0) =      -94.63131232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5011: real time    8.6736
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.9575: real time   67.1330
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   76.4213: real time   76.7717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7863719E-07  (-0.4080380E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19110682
  -exchange      EXHF   =        88.52780972
  -V(xc)+E(xc)   XCENC  =       114.23100398
  PAW double counting   =      3730.90361499    -3740.42217668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59337052
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131224 eV

  energy without entropy =      -94.63131224  energy(sigma->0) =      -94.63131224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6070: real time    8.6289
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.8156: real time   67.0370
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.3861: real time   76.6320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4967878E-06  (-0.4233733E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071252 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19024672
  -exchange      EXHF   =        88.52778387
  -V(xc)+E(xc)   XCENC  =       114.23084874
  PAW double counting   =      3730.90209239    -3740.42065276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59405132
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131273 eV

  energy without entropy =      -94.63131273  energy(sigma->0) =      -94.63131273
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6027: real time    8.6349
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7042: real time   67.1082
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   76.2675: real time   76.7060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1865615E-06  (-0.4250822E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071240 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19152386
  -exchange      EXHF   =        88.52782149
  -V(xc)+E(xc)   XCENC  =       114.23102880
  PAW double counting   =      3730.90419627    -3740.42275882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59298952
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131255 eV

  energy without entropy =      -94.63131255  energy(sigma->0) =      -94.63131255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5969: real time    8.6283
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   68.5957: real time   69.2327
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9453: real time    0.9781
    --------------------------------------------
      LOOP:  cpu time   78.1434: real time   78.8445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3029468E-06  (-0.3736204E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071251 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.18994835
  -exchange      EXHF   =        88.52777586
  -V(xc)+E(xc)   XCENC  =       114.23084126
  PAW double counting   =      3730.90186797    -3740.42042689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59433517
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131224 eV

  energy without entropy =      -94.63131224  energy(sigma->0) =      -94.63131224
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6145: real time    8.7605
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.8317: real time   67.0535
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9515: real time    0.9639
    --------------------------------------------
      LOOP:  cpu time   76.4253: real time   76.8055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8973211E-07  (-0.3544520E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19135459
  -exchange      EXHF   =        88.52781663
  -V(xc)+E(xc)   XCENC  =       114.23103421
  PAW double counting   =      3730.90381233    -3740.42237462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59315920
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6091: real time    8.6310
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.7848: real time   67.1654
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.3527: real time   76.7576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1540761E-06  (-0.3437336E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19007625
  -exchange      EXHF   =        88.52777967
  -V(xc)+E(xc)   XCENC  =       114.23084820
  PAW double counting   =      3730.90161075    -3740.42017095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59421650
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131200 eV

  energy without entropy =      -94.63131200  energy(sigma->0) =      -94.63131200
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5959: real time    8.6257
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.7192: real time   67.0493
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   76.2806: real time   76.6431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6805431E-07  (-0.3196854E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071244 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19117722
  -exchange      EXHF   =        88.52781148
  -V(xc)+E(xc)   XCENC  =       114.23101935
  PAW double counting   =      3730.90371699    -3740.42227849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59331725
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131207 eV

  energy without entropy =      -94.63131207  energy(sigma->0) =      -94.63131207
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6659: real time    8.6881
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.7792: real time   66.9626
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9500: real time    0.9633
    --------------------------------------------
      LOOP:  cpu time   76.4026: real time   76.6214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3764899E-06  (-0.3396587E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071252 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19012618
  -exchange      EXHF   =        88.52778083
  -V(xc)+E(xc)   XCENC  =       114.23083848
  PAW double counting   =      3730.90184329    -3740.42040316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59415878
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131245 eV

  energy without entropy =      -94.63131245  energy(sigma->0) =      -94.63131245
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5997: real time    8.6214
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   66.6359: real time   67.0152
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.1957: real time   76.5994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1670242E-07  (-0.3447966E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19150191
  -exchange      EXHF   =        88.52782103
  -V(xc)+E(xc)   XCENC  =       114.23103138
  PAW double counting   =      3730.90399834    -3740.42256075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59301362
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131246 eV

  energy without entropy =      -94.63131246  energy(sigma->0) =      -94.63131246
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5933: real time    8.6232
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   66.6104: real time   66.9615
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.1675: real time   76.5508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4962612E-06  (-0.3942618E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19019715
  -exchange      EXHF   =        88.52778282
  -V(xc)+E(xc)   XCENC  =       114.23086296
  PAW double counting   =      3730.90187107    -3740.42043104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59411371
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131197 eV

  energy without entropy =      -94.63131197  energy(sigma->0) =      -94.63131197
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5925: real time    8.6144
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   66.8626: real time   67.0499
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9518: real time    0.9543
    --------------------------------------------
      LOOP:  cpu time   76.4168: real time   76.6285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1526359E-06  (-0.3624451E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19094197
  -exchange      EXHF   =        88.52780425
  -V(xc)+E(xc)   XCENC  =       114.23098740
  PAW double counting   =      3730.90332759    -3740.42188839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59351409
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131212 eV

  energy without entropy =      -94.63131212  energy(sigma->0) =      -94.63131212
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.7095: real time    8.7365
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   66.6509: real time   67.0424
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.3278: real time   76.7489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1356593E-06  (-0.3232199E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19055345
  -exchange      EXHF   =        88.52779342
  -V(xc)+E(xc)   XCENC  =       114.23091016
  PAW double counting   =      3730.90225312    -3740.42081423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59381435
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131225 eV

  energy without entropy =      -94.63131225  energy(sigma->0) =      -94.63131225
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6002: real time    8.6317
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   66.7951: real time   67.1526
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.3601: real time   76.7518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6698351E-06  (-0.2883985E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19076103
  -exchange      EXHF   =        88.52779905
  -V(xc)+E(xc)   XCENC  =       114.23095370
  PAW double counting   =      3730.90290807    -3740.42146884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59365562
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131158 eV

  energy without entropy =      -94.63131158  energy(sigma->0) =      -94.63131158
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5960: real time    8.6176
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   66.7518: real time   66.9280
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.3110: real time   76.5114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6918413E-06  (-0.2858455E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19062315
  -exchange      EXHF   =        88.52779597
  -V(xc)+E(xc)   XCENC  =       114.23091867
  PAW double counting   =      3730.90255282    -3740.42111360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59375607
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131228 eV

  energy without entropy =      -94.63131228  energy(sigma->0) =      -94.63131228
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6018: real time    8.6236
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.8348: real time   67.2336
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.4011: real time   76.8245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2953675E-06  (-0.3520412E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071243 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19093450
  -exchange      EXHF   =        88.52780378
  -V(xc)+E(xc)   XCENC  =       114.23099367
  PAW double counting   =      3730.90311508    -3740.42167616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59352693
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131198 eV

  energy without entropy =      -94.63131198  energy(sigma->0) =      -94.63131198
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6205: real time    8.6510
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.6653: real time   67.0238
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.2492: real time   76.6407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1382523E-06  (-0.4018919E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071252 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19003020
  -exchange      EXHF   =        88.52777827
  -V(xc)+E(xc)   XCENC  =       114.23083086
  PAW double counting   =      3730.90156785    -3740.42012752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59424446
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131212 eV

  energy without entropy =      -94.63131212  energy(sigma->0) =      -94.63131212
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6037: real time    8.6257
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.7889: real time   66.9829
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   76.3570: real time   76.5755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3165410E-06  (-0.3367943E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071243 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19164844
  -exchange      EXHF   =        88.52782510
  -V(xc)+E(xc)   XCENC  =       114.23105910
  PAW double counting   =      3730.90419941    -3740.42276199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59289870
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131244 eV

  energy without entropy =      -94.63131244  energy(sigma->0) =      -94.63131244
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5994: real time    8.6212
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.9508: real time   67.1783
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.5123: real time   76.7641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2328316E-06  (-0.3197899E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.18990379
  -exchange      EXHF   =        88.52777383
  -V(xc)+E(xc)   XCENC  =       114.23082769
  PAW double counting   =      3730.90137162    -3740.41993092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59436371
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5005: real time    8.6728
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.5765: real time   66.9868
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   76.0417: real time   76.6270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3444602E-06  (-0.2706695E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19121979
  -exchange      EXHF   =        88.52781267
  -V(xc)+E(xc)   XCENC  =       114.23099905
  PAW double counting   =      3730.90355497    -3740.42211667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59325517
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131186 eV

  energy without entropy =      -94.63131186  energy(sigma->0) =      -94.63131186
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5965: real time    8.6220
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   66.7163: real time   66.9031
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.2772: real time   76.4920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6517776E-06  (-0.3038955E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19054779
  -exchange      EXHF   =        88.52779346
  -V(xc)+E(xc)   XCENC  =       114.23090970
  PAW double counting   =      3730.90243789    -3740.42099840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59382045
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131251 eV

  energy without entropy =      -94.63131251  energy(sigma->0) =      -94.63131251
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5961: real time    8.6190
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   66.7127: real time   66.9302
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.2728: real time   76.5156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1003281E-05  (-0.3220349E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19077973
  -exchange      EXHF   =        88.52779912
  -V(xc)+E(xc)   XCENC  =       114.23095237
  PAW double counting   =      3730.90292377    -3740.42148448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59363564
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131151 eV

  energy without entropy =      -94.63131151  energy(sigma->0) =      -94.63131151
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5842: real time    8.6139
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.6104: real time   67.1294
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   76.1559: real time   76.7073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9836904E-06  (-0.3185589E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071969
  -exchange      EXHF   =        88.52779842
  -V(xc)+E(xc)   XCENC  =       114.23091779
  PAW double counting   =      3730.90251886    -3740.42108013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366081
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131249 eV

  energy without entropy =      -94.63131249  energy(sigma->0) =      -94.63131249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6075: real time    8.6299
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7807: real time   66.9554
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.3485: real time   76.5481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5088382E-06  (-0.3520146E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071243 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19092679
  -exchange      EXHF   =        88.52780383
  -V(xc)+E(xc)   XCENC  =       114.23097683
  PAW double counting   =      3730.90311433    -3740.42167535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59351790
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131198 eV

  energy without entropy =      -94.63131198  energy(sigma->0) =      -94.63131198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6003: real time    8.6225
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8191: real time   67.0336
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   76.3804: real time   76.6194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2674051E-06  (-0.3462240E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071250 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19027676
  -exchange      EXHF   =        88.52778482
  -V(xc)+E(xc)   XCENC  =       114.23088256
  PAW double counting   =      3730.90211630    -3740.42067608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59405618
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131225 eV

  energy without entropy =      -94.63131225  energy(sigma->0) =      -94.63131225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6024: real time    8.6327
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6692: real time   67.0449
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9590: real time    0.9614
    --------------------------------------------
      LOOP:  cpu time   76.2381: real time   76.6467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6175014E-08  (-0.2615928E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19114024
  -exchange      EXHF   =        88.52781087
  -V(xc)+E(xc)   XCENC  =       114.23097576
  PAW double counting   =      3730.90329950    -3740.42186131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59330991
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131226 eV

  energy without entropy =      -94.63131226  energy(sigma->0) =      -94.63131226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5354: real time    8.7210
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6902: real time   66.8654
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.1842: real time   76.5477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1915168E-06  (-0.2641172E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19061734
  -exchange      EXHF   =        88.52779499
  -V(xc)+E(xc)   XCENC  =       114.23092277
  PAW double counting   =      3730.90248844    -3740.42104918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59376521
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131245 eV

  energy without entropy =      -94.63131245  energy(sigma->0) =      -94.63131245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5965: real time    8.6190
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7744: real time   66.9735
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.3303: real time   76.5549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8123588E-06  (-0.2913840E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066134
  -exchange      EXHF   =        88.52779624
  -V(xc)+E(xc)   XCENC  =       114.23094842
  PAW double counting   =      3730.90274426    -3740.42130457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374772
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131163 eV

  energy without entropy =      -94.63131163  energy(sigma->0) =      -94.63131163
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5841: real time    8.6142
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.5348: real time   66.9107
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9518: real time    0.9541
    --------------------------------------------
      LOOP:  cpu time   76.0770: real time   76.4853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8142233E-06  (-0.2653153E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066277
  -exchange      EXHF   =        88.52779672
  -V(xc)+E(xc)   XCENC  =       114.23090552
  PAW double counting   =      3730.90250988    -3740.42107098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370389
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131245 eV

  energy without entropy =      -94.63131245  energy(sigma->0) =      -94.63131245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6003: real time    8.6318
    SETDIJ:  cpu time    0.0024: real time    0.0025
    TRIAL :  cpu time   66.8577: real time   67.1808
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9554
    --------------------------------------------
      LOOP:  cpu time   76.4229: real time   76.7802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5398365E-06  (-0.2586998E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19112432
  -exchange      EXHF   =        88.52780945
  -V(xc)+E(xc)   XCENC  =       114.23099780
  PAW double counting   =      3730.90338842    -3740.42194989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59334645
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131191 eV

  energy without entropy =      -94.63131191  energy(sigma->0) =      -94.63131191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6839: real time    8.7060
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.6964: real time   66.8909
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.3435: real time   76.5625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1044923E-06  (-0.2481327E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19027143
  -exchange      EXHF   =        88.52778507
  -V(xc)+E(xc)   XCENC  =       114.23086448
  PAW double counting   =      3730.90197721    -3740.42053725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59404296
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131180 eV

  energy without entropy =      -94.63131180  energy(sigma->0) =      -94.63131180
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5996: real time    8.6292
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.6471: real time   67.0257
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.2095: real time   76.6200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7355038E-07  (-0.2277973E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19112010
  -exchange      EXHF   =        88.52780968
  -V(xc)+E(xc)   XCENC  =       114.23100633
  PAW double counting   =      3730.90337803    -3740.42193947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59335942
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131188 eV

  energy without entropy =      -94.63131188  energy(sigma->0) =      -94.63131188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5981: real time    8.6289
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.8390: real time   67.1779
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.4007: real time   76.7729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1874182E-06  (-0.2174626E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19042211
  -exchange      EXHF   =        88.52778926
  -V(xc)+E(xc)   XCENC  =       114.23089264
  PAW double counting   =      3730.90214752    -3740.42070800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59392447
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131207 eV

  energy without entropy =      -94.63131207  energy(sigma->0) =      -94.63131207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5964: real time    8.6181
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.9549: real time   67.1324
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.5135: real time   76.7153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6499240E-06  (-0.2061999E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19079606
  -exchange      EXHF   =        88.52780019
  -V(xc)+E(xc)   XCENC  =       114.23096219
  PAW double counting   =      3730.90289870    -3740.42145948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59363002
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131142 eV

  energy without entropy =      -94.63131142  energy(sigma->0) =      -94.63131142
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5947: real time    8.6163
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.9715: real time   67.1461
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.5310: real time   76.7299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5160960E-06  (-0.2168893E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070227
  -exchange      EXHF   =        88.52779811
  -V(xc)+E(xc)   XCENC  =       114.23092375
  PAW double counting   =      3730.90256464    -3740.42112570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368355
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131193 eV

  energy without entropy =      -94.63131193  energy(sigma->0) =      -94.63131193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6024: real time    8.6241
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   66.6137: real time   66.7889
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.1818: real time   76.3812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3230252E-06  (-0.2112067E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19075747
  -exchange      EXHF   =        88.52779884
  -V(xc)+E(xc)   XCENC  =       114.23095481
  PAW double counting   =      3730.90284288    -3740.42140344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366031
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131161 eV

  energy without entropy =      -94.63131161  energy(sigma->0) =      -94.63131161
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6053: real time    8.6274
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.7265: real time   66.9019
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.2943: real time   76.4943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7685294E-06  (-0.1847692E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071250 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065767
  -exchange      EXHF   =        88.52779639
  -V(xc)+E(xc)   XCENC  =       114.23089968
  PAW double counting   =      3730.90248546    -3740.42104632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370301
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131238 eV

  energy without entropy =      -94.63131238  energy(sigma->0) =      -94.63131238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6130: real time    8.6351
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.8188: real time   66.9989
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   76.3950: real time   76.5997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5549764E-06  (-0.2118399E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071243 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19114435
  -exchange      EXHF   =        88.52780977
  -V(xc)+E(xc)   XCENC  =       114.23100600
  PAW double counting   =      3730.90334624    -3740.42190786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59333470
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131182 eV

  energy without entropy =      -94.63131182  energy(sigma->0) =      -94.63131182
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6104: real time    8.6323
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.6651: real time   66.8419
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.2401: real time   76.4414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2234397E-06  (-0.2318839E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071251 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19014520
  -exchange      EXHF   =        88.52778149
  -V(xc)+E(xc)   XCENC  =       114.23084322
  PAW double counting   =      3730.90185019    -3740.42040976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59414462
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131160 eV

  energy without entropy =      -94.63131160  energy(sigma->0) =      -94.63131160
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6048: real time    8.6267
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.6680: real time   66.8437
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.2345: real time   76.4346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5671850E-06  (-0.2322497E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071242 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19135328
  -exchange      EXHF   =        88.52781650
  -V(xc)+E(xc)   XCENC  =       114.23102836
  PAW double counting   =      3730.90371289    -3740.42227494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59315479
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131217 eV

  energy without entropy =      -94.63131217  energy(sigma->0) =      -94.63131217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6063: real time    8.6282
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   67.0067: real time   67.1872
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9521: real time    0.9546
    --------------------------------------------
      LOOP:  cpu time   76.5745: real time   76.7794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4606954E-07  (-0.2346975E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071250 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19018013
  -exchange      EXHF   =        88.52778170
  -V(xc)+E(xc)   XCENC  =       114.23088266
  PAW double counting   =      3730.90196072    -3740.42052026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59414998
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131221 eV

  energy without entropy =      -94.63131221  energy(sigma->0) =      -94.63131221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6085: real time    8.6306
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.6552: real time   66.8307
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.2288: real time   76.4289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4280437E-06  (-0.1952641E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19086282
  -exchange      EXHF   =        88.52780280
  -V(xc)+E(xc)   XCENC  =       114.23096390
  PAW double counting   =      3730.90272665    -3740.42128819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59356720
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131178 eV

  energy without entropy =      -94.63131178  energy(sigma->0) =      -94.63131178
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5957: real time    8.6179
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.5279: real time   66.7023
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.0857: real time   76.2851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1931862E-06  (-0.1637611E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19064016
  -exchange      EXHF   =        88.52779532
  -V(xc)+E(xc)   XCENC  =       114.23090033
  PAW double counting   =      3730.90260589    -3740.42116656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371988
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131198 eV

  energy without entropy =      -94.63131198  energy(sigma->0) =      -94.63131198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5921: real time    8.6139
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.5961: real time   66.7716
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.1504: real time   76.3502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4745248E-06  (-0.1748897E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19101429
  -exchange      EXHF   =        88.52780630
  -V(xc)+E(xc)   XCENC  =       114.23099240
  PAW double counting   =      3730.90329773    -3740.42185877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59344796
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131150 eV

  energy without entropy =      -94.63131150  energy(sigma->0) =      -94.63131150
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6043: real time    8.6262
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8408: real time   67.0163
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.4068: real time   76.6065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5912093E-06  (-0.1943297E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19048447
  -exchange      EXHF   =        88.52779156
  -V(xc)+E(xc)   XCENC  =       114.23087687
  PAW double counting   =      3730.90215546    -3740.42071614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59384845
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131209 eV

  energy without entropy =      -94.63131209  energy(sigma->0) =      -94.63131209
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6046: real time    8.6265
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7925: real time   66.9684
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   76.3600: real time   76.5603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2273114E-06  (-0.1950866E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19100389
  -exchange      EXHF   =        88.52780565
  -V(xc)+E(xc)   XCENC  =       114.23099343
  PAW double counting   =      3730.90323756    -3740.42179869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59345900
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131187 eV

  energy without entropy =      -94.63131187  energy(sigma->0) =      -94.63131187
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6075: real time    8.6293
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8495: real time   67.0292
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.4172: real time   76.6211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1858634E-06  (-0.2161893E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19049448
  -exchange      EXHF   =        88.52779153
  -V(xc)+E(xc)   XCENC  =       114.23090969
  PAW double counting   =      3730.90226168    -3740.42082225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59387130
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131205 eV

  energy without entropy =      -94.63131205  energy(sigma->0) =      -94.63131205
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5945: real time    8.6166
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.8357: real time   67.0188
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.3954: real time   76.6031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2809365E-06  (-0.2257735E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070569
  -exchange      EXHF   =        88.52779806
  -V(xc)+E(xc)   XCENC  =       114.23093855
  PAW double counting   =      3730.90264560    -3740.42120651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369485
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131177 eV

  energy without entropy =      -94.63131177  energy(sigma->0) =      -94.63131177
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6079: real time    8.6318
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7198: real time   66.9091
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.2877: real time   76.5034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5666743E-06  (-0.1491431E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19081055
  -exchange      EXHF   =        88.52780044
  -V(xc)+E(xc)   XCENC  =       114.23093235
  PAW double counting   =      3730.90284674    -3740.42140770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59358669
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131234 eV

  energy without entropy =      -94.63131234  energy(sigma->0) =      -94.63131234
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6047: real time    8.6265
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7194: real time   66.9142
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.2857: real time   76.5049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4287335E-06  (-0.1652823E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19087180
  -exchange      EXHF   =        88.52780197
  -V(xc)+E(xc)   XCENC  =       114.23096373
  PAW double counting   =      3730.90299935    -3740.42156027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59355796
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131191 eV

  energy without entropy =      -94.63131191  energy(sigma->0) =      -94.63131191
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5991: real time    8.6214
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7624: real time   66.9401
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   76.3243: real time   76.5268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6226287E-06  (-0.1928871E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19055761
  -exchange      EXHF   =        88.52779369
  -V(xc)+E(xc)   XCENC  =       114.23092015
  PAW double counting   =      3730.90234314    -3740.42090379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59382120
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131253 eV

  energy without entropy =      -94.63131253  energy(sigma->0) =      -94.63131253
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6022: real time    8.6241
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8855: real time   67.0611
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.4479: real time   76.6480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9122232E-06  (-0.2140503E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069658
  -exchange      EXHF   =        88.52779682
  -V(xc)+E(xc)   XCENC  =       114.23092766
  PAW double counting   =      3730.90271185    -3740.42127246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369199
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131162 eV

  energy without entropy =      -94.63131162  energy(sigma->0) =      -94.63131162
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5999: real time    8.6217
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6373: real time   66.8170
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   76.1989: real time   76.4031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6255977E-06  (-0.2053280E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19094521
  -exchange      EXHF   =        88.52780468
  -V(xc)+E(xc)   XCENC  =       114.23096519
  PAW double counting   =      3730.90296419    -3740.42152567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59348851
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131225 eV

  energy without entropy =      -94.63131225  energy(sigma->0) =      -94.63131225
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6019: real time    8.6239
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   66.7636: real time   66.9409
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   76.3313: real time   76.5329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4411640E-06  (-0.1935475E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19062160
  -exchange      EXHF   =        88.52779522
  -V(xc)+E(xc)   XCENC  =       114.23093204
  PAW double counting   =      3730.90251248    -3740.42107315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59376988
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131180 eV

  energy without entropy =      -94.63131180  energy(sigma->0) =      -94.63131180
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6015: real time    8.6243
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.8355: real time   67.0141
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   76.3975: real time   76.6013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4587523E-06  (-0.1794412E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071250 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19058224
  -exchange      EXHF   =        88.52779388
  -V(xc)+E(xc)   XCENC  =       114.23091197
  PAW double counting   =      3730.90256695    -3740.42112731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59378859
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131226 eV

  energy without entropy =      -94.63131226  energy(sigma->0) =      -94.63131226
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5979: real time    8.6201
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.8861: real time   67.0634
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.4456: real time   76.6477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3662790E-06  (-0.1920004E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19102238
  -exchange      EXHF   =        88.52780699
  -V(xc)+E(xc)   XCENC  =       114.23098959
  PAW double counting   =      3730.90308816    -3740.42164975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59343759
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131190 eV

  energy without entropy =      -94.63131190  energy(sigma->0) =      -94.63131190
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6048: real time    8.6268
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.9900: real time   67.1701
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.5580: real time   76.7624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2796196E-07  (-0.2129694E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19038543
  -exchange      EXHF   =        88.52778821
  -V(xc)+E(xc)   XCENC  =       114.23086702
  PAW double counting   =      3730.90214279    -3740.42070293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59393461
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131187 eV

  energy without entropy =      -94.63131187  energy(sigma->0) =      -94.63131187
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5967: real time    8.6238
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   66.6959: real time   66.8802
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.2542: real time   76.4704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8504594E-07  (-0.2102113E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19111044
  -exchange      EXHF   =        88.52780914
  -V(xc)+E(xc)   XCENC  =       114.23100687
  PAW double counting   =      3730.90341467    -3740.42197605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59336922
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131195 eV

  energy without entropy =      -94.63131195  energy(sigma->0) =      -94.63131195
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6023: real time    8.6240
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.9363: real time   67.1263
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.5012: real time   76.7158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2550337E-06  (-0.1938000E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19042835
  -exchange      EXHF   =        88.52778987
  -V(xc)+E(xc)   XCENC  =       114.23089192
  PAW double counting   =      3730.90213712    -3740.42069749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59391836
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131221 eV

  energy without entropy =      -94.63131221  energy(sigma->0) =      -94.63131221
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6026: real time    8.6260
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.6821: real time   66.8606
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   76.2475: real time   76.4519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5425513E-06  (-0.1621717E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19085609
  -exchange      EXHF   =        88.52780181
  -V(xc)+E(xc)   XCENC  =       114.23095618
  PAW double counting   =      3730.90286872    -3740.42142991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59356546
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131167 eV

  energy without entropy =      -94.63131167  energy(sigma->0) =      -94.63131167
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6005: real time    8.6224
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.6245: real time   66.8136
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   76.1891: real time   76.4025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5558163E-06  (-0.1708026E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071961
  -exchange      EXHF   =        88.52779763
  -V(xc)+E(xc)   XCENC  =       114.23094879
  PAW double counting   =      3730.90273218    -3740.42129284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369146
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131222 eV

  energy without entropy =      -94.63131222  energy(sigma->0) =      -94.63131222
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5930: real time    8.6148
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.6713: real time   66.8554
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.2250: real time   76.4340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4680373E-06  (-0.1785596E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19057242
  -exchange      EXHF   =        88.52779410
  -V(xc)+E(xc)   XCENC  =       114.23089565
  PAW double counting   =      3730.90241247    -3740.42097318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59378147
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131175 eV

  energy without entropy =      -94.63131175  energy(sigma->0) =      -94.63131175
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5940: real time    8.6182
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.7027: real time   66.9039
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.2599: real time   76.4877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4725548E-06  (-0.1942188E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19107616
  -exchange      EXHF   =        88.52780835
  -V(xc)+E(xc)   XCENC  =       114.23098761
  PAW double counting   =      3730.90327242    -3740.42183388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59338364
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131223 eV

  energy without entropy =      -94.63131223  energy(sigma->0) =      -94.63131223
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5961: real time    8.6199
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.6707: real time   66.8644
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.2305: real time   76.4505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3292175E-06  (-0.1987523E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19050607
  -exchange      EXHF   =        88.52779149
  -V(xc)+E(xc)   XCENC  =       114.23090955
  PAW double counting   =      3730.90236984    -3740.42093012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59385968
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131190 eV

  energy without entropy =      -94.63131190  energy(sigma->0) =      -94.63131190
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6582: real time    8.7059
    SETDIJ:  cpu time    1.7552: real time    1.7665
    TRIAL :  cpu time   66.5508: real time   66.7321
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   77.9243: real time   78.1670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2503275E-06  (-0.1506507E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19075893
  -exchange      EXHF   =        88.52779952
  -V(xc)+E(xc)   XCENC  =       114.23093007
  PAW double counting   =      3730.90268092    -3740.42124193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59363487
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5959: real time    8.6183
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.7226: real time   66.9095
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   76.2823: real time   76.4960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3158166E-06  (-0.1491458E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19096653
  -exchange      EXHF   =        88.52780501
  -V(xc)+E(xc)   XCENC  =       114.23097510
  PAW double counting   =      3730.90308174    -3740.42164296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59347726
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131183 eV

  energy without entropy =      -94.63131183  energy(sigma->0) =      -94.63131183
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5949: real time    8.6265
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7193: real time   66.9620
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   76.2713: real time   76.5529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1066746E-07  (-0.1958767E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19050064
  -exchange      EXHF   =        88.52779112
  -V(xc)+E(xc)   XCENC  =       114.23088502
  PAW double counting   =      3730.90236217    -3740.42092252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59384005
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131182 eV

  energy without entropy =      -94.63131182  energy(sigma->0) =      -94.63131182
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6044: real time    8.6275
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7471: real time   66.9522
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   76.3124: real time   76.5435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3064042E-07  (-0.1886589E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19105680
  -exchange      EXHF   =        88.52780831
  -V(xc)+E(xc)   XCENC  =       114.23099085
  PAW double counting   =      3730.90322520    -3740.42178665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59340579
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131179 eV

  energy without entropy =      -94.63131179  energy(sigma->0) =      -94.63131179
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6002: real time    8.6240
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8529: real time   67.0421
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9521: real time    0.9548
    --------------------------------------------
      LOOP:  cpu time   76.4117: real time   76.6274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9834821E-07  (-0.1799725E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19045169
  -exchange      EXHF   =        88.52778995
  -V(xc)+E(xc)   XCENC  =       114.23089178
  PAW double counting   =      3730.90232805    -3740.42088824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59389482
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131189 eV

  energy without entropy =      -94.63131189  energy(sigma->0) =      -94.63131189
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6015: real time    8.6236
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.9195: real time   67.0995
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9520: real time    0.9546
    --------------------------------------------
      LOOP:  cpu time   76.4827: real time   76.6872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2725264E-06  (-0.1558733E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19099069
  -exchange      EXHF   =        88.52780580
  -V(xc)+E(xc)   XCENC  =       114.23097734
  PAW double counting   =      3730.90308993    -3740.42165142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59345620
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6093: real time    8.6321
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.6890: real time   66.8659
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   76.2605: real time   76.4627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2711013E-06  (-0.1639114E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19052939
  -exchange      EXHF   =        88.52779249
  -V(xc)+E(xc)   XCENC  =       114.23090874
  PAW double counting   =      3730.90243172    -3740.42099200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59383654
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131189 eV

  energy without entropy =      -94.63131189  energy(sigma->0) =      -94.63131189
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6031: real time    8.6249
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.6703: real time   66.8548
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.2370: real time   76.4458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3661758E-06  (-0.1632174E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19084559
  -exchange      EXHF   =        88.52780201
  -V(xc)+E(xc)   XCENC  =       114.23095664
  PAW double counting   =      3730.90287521    -3740.42143631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59357657
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131152 eV

  energy without entropy =      -94.63131152  energy(sigma->0) =      -94.63131152
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6003: real time    8.6222
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.7196: real time   66.9178
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.2820: real time   76.5049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2969678E-06  (-0.1462238E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070480
  -exchange      EXHF   =        88.52779690
  -V(xc)+E(xc)   XCENC  =       114.23092117
  PAW double counting   =      3730.90270121    -3740.42126191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367747
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131182 eV

  energy without entropy =      -94.63131182  energy(sigma->0) =      -94.63131182
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5956: real time    8.6206
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.7484: real time   66.9304
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.3083: real time   76.5178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2621000E-06  (-0.1377655E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071244 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19091869
  -exchange      EXHF   =        88.52780410
  -V(xc)+E(xc)   XCENC  =       114.23097370
  PAW double counting   =      3730.90290739    -3740.42146880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59352285
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131208 eV

  energy without entropy =      -94.63131208  energy(sigma->0) =      -94.63131208
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5994: real time    8.6219
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.7311: real time   66.9237
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   76.2944: real time   76.5126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3149544E-06  (-0.1415033E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071250 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19041107
  -exchange      EXHF   =        88.52778858
  -V(xc)+E(xc)   XCENC  =       114.23089462
  PAW double counting   =      3730.90231111    -3740.42087103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59393705
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131177 eV

  energy without entropy =      -94.63131177  energy(sigma->0) =      -94.63131177
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6031: real time    8.6280
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.6405: real time   66.8281
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.2031: real time   76.4183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3011924E-06  (-0.1655228E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071243 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19100854
  -exchange      EXHF   =        88.52780650
  -V(xc)+E(xc)   XCENC  =       114.23098533
  PAW double counting   =      3730.90303960    -3740.42160120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59344683
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131207 eV

  energy without entropy =      -94.63131207  energy(sigma->0) =      -94.63131207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5932: real time    8.6201
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.7738: real time   66.9801
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9530: real time    0.9555
    --------------------------------------------
      LOOP:  cpu time   76.3270: real time   76.5627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7782273E-07  (-0.1945144E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19038048
  -exchange      EXHF   =        88.52778790
  -V(xc)+E(xc)   XCENC  =       114.23089933
  PAW double counting   =      3730.90225866    -3740.42081856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59397191
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131199 eV

  energy without entropy =      -94.63131199  energy(sigma->0) =      -94.63131199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5924: real time    8.6154
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.7556: real time   66.9330
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.3123: real time   76.5151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3257373E-06  (-0.1690547E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19089902
  -exchange      EXHF   =        88.52780376
  -V(xc)+E(xc)   XCENC  =       114.23096130
  PAW double counting   =      3730.90283387    -3740.42139527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59352938
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131167 eV

  energy without entropy =      -94.63131167  energy(sigma->0) =      -94.63131167
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5897: real time    8.6115
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.7765: real time   66.9494
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.3300: real time   76.5272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3384330E-06  (-0.1414479E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066816
  -exchange      EXHF   =        88.52779614
  -V(xc)+E(xc)   XCENC  =       114.23092014
  PAW double counting   =      3730.90262502    -3740.42118561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371261
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131200 eV

  energy without entropy =      -94.63131200  energy(sigma->0) =      -94.63131200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5985: real time    8.6201
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.7427: real time   66.9164
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.3020: real time   76.4999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4524577E-06  (-0.1285975E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19082784
  -exchange      EXHF   =        88.52780107
  -V(xc)+E(xc)   XCENC  =       114.23095666
  PAW double counting   =      3730.90289695    -3740.42145781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59359366
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131155 eV

  energy without entropy =      -94.63131155  energy(sigma->0) =      -94.63131155
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6085: real time    8.6301
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.9713: real time   67.1475
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.5442: real time   76.7446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4993913E-06  (-0.1500707E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065498
  -exchange      EXHF   =        88.52779605
  -V(xc)+E(xc)   XCENC  =       114.23093874
  PAW double counting   =      3730.90258017    -3740.42114087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374423
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131205 eV

  energy without entropy =      -94.63131205  energy(sigma->0) =      -94.63131205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6209: real time    8.6438
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7988: real time   66.9745
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9598
    --------------------------------------------
      LOOP:  cpu time   76.3827: real time   76.5838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5482489E-06  (-0.1636751E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067776
  -exchange      EXHF   =        88.52779680
  -V(xc)+E(xc)   XCENC  =       114.23093101
  PAW double counting   =      3730.90254884    -3740.42110976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371371
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131150 eV

  energy without entropy =      -94.63131150  energy(sigma->0) =      -94.63131150
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6106: real time    8.6322
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.6534: real time   66.8287
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.2254: real time   76.4249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3689174E-06  (-0.1660384E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19075835
  -exchange      EXHF   =        88.52779929
  -V(xc)+E(xc)   XCENC  =       114.23094493
  PAW double counting   =      3730.90274075    -3740.42130165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59364991
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131187 eV

  energy without entropy =      -94.63131187  energy(sigma->0) =      -94.63131187
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5964: real time    8.6181
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.7029: real time   66.8950
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9886: real time    0.9912
    --------------------------------------------
      LOOP:  cpu time   76.2954: real time   76.5118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1991743E-06  (-0.1575181E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070032
  -exchange      EXHF   =        88.52779739
  -V(xc)+E(xc)   XCENC  =       114.23093036
  PAW double counting   =      3730.90269442    -3740.42125511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369189
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131207 eV

  energy without entropy =      -94.63131207  energy(sigma->0) =      -94.63131207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5953: real time    8.6172
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.8598: real time   67.0513
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   76.4181: real time   76.6340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1357967E-07  (-0.1378496E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19084849
  -exchange      EXHF   =        88.52780145
  -V(xc)+E(xc)   XCENC  =       114.23094362
  PAW double counting   =      3730.90283181    -3740.42139295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59356057
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131206 eV

  energy without entropy =      -94.63131206  energy(sigma->0) =      -94.63131206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5971: real time    8.6200
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.8682: real time   67.0698
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9551
    --------------------------------------------
      LOOP:  cpu time   76.4261: real time   76.6529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3118821E-06  (-0.1600418E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19073886
  -exchange      EXHF   =        88.52779869
  -V(xc)+E(xc)   XCENC  =       114.23095757
  PAW double counting   =      3730.90272753    -3740.42128828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368146
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131175 eV

  energy without entropy =      -94.63131175  energy(sigma->0) =      -94.63131175
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5963: real time    8.6179
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.5990: real time   66.7753
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   76.1620: real time   76.3625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7969220E-07  (-0.1427176E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19051047
  -exchange      EXHF   =        88.52779185
  -V(xc)+E(xc)   XCENC  =       114.23090742
  PAW double counting   =      3730.90234194    -3740.42090231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59385334
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131183 eV

  energy without entropy =      -94.63131183  energy(sigma->0) =      -94.63131183
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5989: real time    8.6203
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.7214: real time   66.8960
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.2842: real time   76.4828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1231738E-06  (-0.1351029E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19087711
  -exchange      EXHF   =        88.52780239
  -V(xc)+E(xc)   XCENC  =       114.23097353
  PAW double counting   =      3730.90291917    -3740.42148030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59356246
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131170 eV

  energy without entropy =      -94.63131170  energy(sigma->0) =      -94.63131170
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6084: real time    8.6300
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.8287: real time   67.0107
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.3988: real time   76.6050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4111398E-06  (-0.1505222E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19054850
  -exchange      EXHF   =        88.52779322
  -V(xc)+E(xc)   XCENC  =       114.23089857
  PAW double counting   =      3730.90236092    -3740.42092145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59380796
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131211 eV

  energy without entropy =      -94.63131211  energy(sigma->0) =      -94.63131211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6009: real time    8.6228
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.7220: real time   66.8984
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9606
    --------------------------------------------
      LOOP:  cpu time   76.2889: real time   76.4916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1650724E-06  (-0.1337642E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19092309
  -exchange      EXHF   =        88.52780364
  -V(xc)+E(xc)   XCENC  =       114.23097152
  PAW double counting   =      3730.90305316    -3740.42161427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59351598
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131195 eV

  energy without entropy =      -94.63131195  energy(sigma->0) =      -94.63131195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5997: real time    8.6214
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.5995: real time   66.7754
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.1617: real time   76.3616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1129392E-06  (-0.1341347E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063712
  -exchange      EXHF   =        88.52779553
  -V(xc)+E(xc)   XCENC  =       114.23092646
  PAW double counting   =      3730.90248570    -3740.42104643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374906
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131184 eV

  energy without entropy =      -94.63131184  energy(sigma->0) =      -94.63131184
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6091: real time    8.6308
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.7371: real time   66.9135
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.3073: real time   76.5078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1536314E-06  (-0.1222857E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070023
  -exchange      EXHF   =        88.52779728
  -V(xc)+E(xc)   XCENC  =       114.23091836
  PAW double counting   =      3730.90265227    -3740.42121296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367948
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131168 eV

  energy without entropy =      -94.63131168  energy(sigma->0) =      -94.63131168
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5985: real time    8.6202
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.7236: real time   66.9160
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.2879: real time   76.5045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4246767E-06  (-0.1452629E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19097572
  -exchange      EXHF   =        88.52780547
  -V(xc)+E(xc)   XCENC  =       114.23098785
  PAW double counting   =      3730.90306575    -3740.42162706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59348148
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131211 eV

  energy without entropy =      -94.63131211  energy(sigma->0) =      -94.63131211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6039: real time    8.6276
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.6645: real time   66.8558
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9588
    --------------------------------------------
      LOOP:  cpu time   76.2339: real time   76.4513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8440556E-06  (-0.1490422E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19042488
  -exchange      EXHF   =        88.52778925
  -V(xc)+E(xc)   XCENC  =       114.23088354
  PAW double counting   =      3730.90225061    -3740.42081077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59391209
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131126 eV

  energy without entropy =      -94.63131126  energy(sigma->0) =      -94.63131126
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5977: real time    8.6217
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.5722: real time   66.7662
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.1343: real time   76.3548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6495166E-06  (-0.1238612E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19092112
  -exchange      EXHF   =        88.52780402
  -V(xc)+E(xc)   XCENC  =       114.23097803
  PAW double counting   =      3730.90300013    -3740.42156129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59352476
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131191 eV

  energy without entropy =      -94.63131191  energy(sigma->0) =      -94.63131191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6037: real time    8.6256
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.7693: real time   66.9464
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   76.3387: real time   76.5403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6350638E-07  (-0.1366685E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063365
  -exchange      EXHF   =        88.52779511
  -V(xc)+E(xc)   XCENC  =       114.23091049
  PAW double counting   =      3730.90253391    -3740.42109455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373623
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131185 eV

  energy without entropy =      -94.63131185  energy(sigma->0) =      -94.63131185
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5996: real time    8.6213
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.6202: real time   66.7944
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   76.1830: real time   76.3813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007470E-06  (-0.1305793E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19085403
  -exchange      EXHF   =        88.52780195
  -V(xc)+E(xc)   XCENC  =       114.23096568
  PAW double counting   =      3730.90287917    -3740.42144026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59357753
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131195 eV

  energy without entropy =      -94.63131195  energy(sigma->0) =      -94.63131195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6059: real time    8.6276
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.8909: real time   67.0648
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.4605: real time   76.6586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5281845E-07  (-0.1278453E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19059021
  -exchange      EXHF   =        88.52779388
  -V(xc)+E(xc)   XCENC  =       114.23091596
  PAW double counting   =      3730.90248744    -3740.42104797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59378407
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131190 eV

  energy without entropy =      -94.63131190  energy(sigma->0) =      -94.63131190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6041: real time    8.6258
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.8210: real time   66.9971
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9513: real time    0.9537
    --------------------------------------------
      LOOP:  cpu time   76.3845: real time   76.5848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1806688E-06  (-0.1410230E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19079570
  -exchange      EXHF   =        88.52780017
  -V(xc)+E(xc)   XCENC  =       114.23095703
  PAW double counting   =      3730.90281419    -3740.42137515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59362533
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131172 eV

  energy without entropy =      -94.63131172  energy(sigma->0) =      -94.63131172
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6060: real time    8.6289
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.8984: real time   67.0748
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.4700: real time   76.6720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2084948E-06  (-0.1354250E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069425
  -exchange      EXHF   =        88.52779729
  -V(xc)+E(xc)   XCENC  =       114.23093258
  PAW double counting   =      3730.90256659    -3740.42112752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369968
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131192 eV

  energy without entropy =      -94.63131192  energy(sigma->0) =      -94.63131192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6109: real time    8.6326
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.7656: real time   66.9398
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.3398: real time   76.5380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2387378E-07  (-0.1214345E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065917
  -exchange      EXHF   =        88.52779634
  -V(xc)+E(xc)   XCENC  =       114.23093281
  PAW double counting   =      3730.90264126    -3740.42120184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373442
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131195 eV

  energy without entropy =      -94.63131195  energy(sigma->0) =      -94.63131195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5978: real time    8.6196
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.8973: real time   67.0914
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.4567: real time   76.6752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1316357E-07  (-0.1203864E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19079017
  -exchange      EXHF   =        88.52779996
  -V(xc)+E(xc)   XCENC  =       114.23095809
  PAW double counting   =      3730.90279225    -3740.42135319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59363199
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131196 eV

  energy without entropy =      -94.63131196  energy(sigma->0) =      -94.63131196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.6003: real time    8.6230
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.7801: real time   66.9729
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   76.3461: real time   76.5641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3463174E-07  (-0.1450332E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063677
  -exchange      EXHF   =        88.52779536
  -V(xc)+E(xc)   XCENC  =       114.23091525
  PAW double counting   =      3730.90247734    -3740.42103811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373807
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131193 eV

  energy without entropy =      -94.63131193  energy(sigma->0) =      -94.63131193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time    8.6023: real time    8.6262
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.8283: real time   67.0237
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   76.3923: real time   76.6140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3443824E-06  (-0.1597356E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19080004
  -exchange      EXHF   =        88.52780027
  -V(xc)+E(xc)   XCENC  =       114.23095152
  PAW double counting   =      3730.90285223    -3740.42141308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59361557
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131158 eV

  energy without entropy =      -94.63131158  energy(sigma->0) =      -94.63131158
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time    8.6099: real time    8.6316
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.7154: real time   66.8928
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   76.2903: real time   76.4919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4231351E-06  (-0.1429274E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070554
  -exchange      EXHF   =        88.52779774
  -V(xc)+E(xc)   XCENC  =       114.23093629
  PAW double counting   =      3730.90261749    -3740.42117830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369277
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131200 eV

  energy without entropy =      -94.63131200  energy(sigma->0) =      -94.63131200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time    8.6062: real time    8.6278
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.7427: real time   66.9153
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   76.3105: real time   76.5073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2013876E-06  (-0.1108752E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072554
  -exchange      EXHF   =        88.52779830
  -V(xc)+E(xc)   XCENC  =       114.23092148
  PAW double counting   =      3730.90263908    -3740.42120001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59365819
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131180 eV

  energy without entropy =      -94.63131180  energy(sigma->0) =      -94.63131180
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time    8.6042: real time    8.6261
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7112: real time   66.8840
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.2761: real time   76.4735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9827318E-07  (-0.1191730E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19091601
  -exchange      EXHF   =        88.52780344
  -V(xc)+E(xc)   XCENC  =       114.23097059
  PAW double counting   =      3730.90301180    -3740.42157291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59352189
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131190 eV

  energy without entropy =      -94.63131190  energy(sigma->0) =      -94.63131190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time    8.6011: real time    8.6226
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.6750: real time   66.8560
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   76.2436: real time   76.4487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1721933E-06  (-0.1325377E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19055180
  -exchange      EXHF   =        88.52779300
  -V(xc)+E(xc)   XCENC  =       114.23089876
  PAW double counting   =      3730.90244068    -3740.42100110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59380470
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131207 eV

  energy without entropy =      -94.63131207  energy(sigma->0) =      -94.63131207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time    8.6055: real time    8.6285
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.8023: real time   66.9778
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   76.3726: real time   76.5734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5503020E-06  (-0.1331899E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19093290
  -exchange      EXHF   =        88.52780427
  -V(xc)+E(xc)   XCENC  =       114.23096435
  PAW double counting   =      3730.90299817    -3740.42155943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59349907
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131152 eV

  energy without entropy =      -94.63131152  energy(sigma->0) =      -94.63131152
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time    8.6087: real time    8.6304
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.7325: real time   66.9070
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9548
    --------------------------------------------
      LOOP:  cpu time   76.2996: real time   76.4984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7464678E-08  (-0.1295767E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071257
  -exchange      EXHF   =        88.52779776
  -V(xc)+E(xc)   XCENC  =       114.23094129
  PAW double counting   =      3730.90266622    -3740.42122701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369031
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131153 eV

  energy without entropy =      -94.63131153  energy(sigma->0) =      -94.63131153
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time    8.6048: real time    8.6263
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8007: real time   66.9900
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.3668: real time   76.5802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1469725E-06  (-0.1180677E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19060857
  -exchange      EXHF   =        88.52779439
  -V(xc)+E(xc)   XCENC  =       114.23092282
  PAW double counting   =      3730.90254297    -3740.42110353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59377283
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131168 eV

  energy without entropy =      -94.63131168  energy(sigma->0) =      -94.63131168
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time    8.6065: real time    8.6293
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.8522: real time   67.0378
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.4212: real time   76.6321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4398858E-06  (-0.1194770E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19083256
  -exchange      EXHF   =        88.52780151
  -V(xc)+E(xc)   XCENC  =       114.23096409
  PAW double counting   =      3730.90278196    -3740.42134319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59359703
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131212 eV

  energy without entropy =      -94.63131212  energy(sigma->0) =      -94.63131212
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time    8.6039: real time    8.6297
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   66.8666: real time   67.0604
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.4371: real time   76.6589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3041105E-06  (-0.1181728E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071250 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19054114
  -exchange      EXHF   =        88.52779251
  -V(xc)+E(xc)   XCENC  =       114.23089285
  PAW double counting   =      3730.90247014    -3740.42103044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59380882
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131181 eV

  energy without entropy =      -94.63131181  energy(sigma->0) =      -94.63131181
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time    8.6041: real time    8.6259
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.8833: real time   67.1091
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9572
    --------------------------------------------
      LOOP:  cpu time   76.4503: real time   76.7003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2151050E-06  (-0.1300773E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071244 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19105108
  -exchange      EXHF   =        88.52780764
  -V(xc)+E(xc)   XCENC  =       114.23099751
  PAW double counting   =      3730.90316076    -3740.42172231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59341764
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131203 eV

  energy without entropy =      -94.63131203  energy(sigma->0) =      -94.63131203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time    8.6068: real time    8.6286
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.6440: real time   66.8173
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9601
    --------------------------------------------
      LOOP:  cpu time   76.2194: real time   76.4170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5325410E-07  (-0.1361845E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19037927
  -exchange      EXHF   =        88.52778809
  -V(xc)+E(xc)   XCENC  =       114.23087703
  PAW double counting   =      3730.90217932    -3740.42073934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59395089
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131198 eV

  energy without entropy =      -94.63131198  energy(sigma->0) =      -94.63131198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time    8.6078: real time    8.6299
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.7898: real time   66.9707
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9581: real time    0.9604
    --------------------------------------------
      LOOP:  cpu time   76.3617: real time   76.5669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2670099E-06  (-0.1087318E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19097048
  -exchange      EXHF   =        88.52780515
  -V(xc)+E(xc)   XCENC  =       114.23097717
  PAW double counting   =      3730.90307976    -3740.42164104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59347534
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131171 eV

  energy without entropy =      -94.63131171  energy(sigma->0) =      -94.63131171
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time    8.6126: real time    8.6345
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   67.1256: real time   67.3026
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   76.6995: real time   76.9015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4013236E-06  (-0.1125234E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069884
  -exchange      EXHF   =        88.52779744
  -V(xc)+E(xc)   XCENC  =       114.23092582
  PAW double counting   =      3730.90259658    -3740.42115744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368874
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131211 eV

  energy without entropy =      -94.63131211  energy(sigma->0) =      -94.63131211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time    8.6053: real time    8.6282
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.6564: real time   66.8309
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   76.2248: real time   76.4246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4310768E-06  (-0.1377924E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19074754
  -exchange      EXHF   =        88.52779848
  -V(xc)+E(xc)   XCENC  =       114.23094818
  PAW double counting   =      3730.90272938    -3740.42129027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366298
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131168 eV

  energy without entropy =      -94.63131168  energy(sigma->0) =      -94.63131168
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time    8.6053: real time    8.6276
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.7701: real time   66.9440
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   76.3406: real time   76.5391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6896666E-06  (-0.1332600E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063560
  -exchange      EXHF   =        88.52779564
  -V(xc)+E(xc)   XCENC  =       114.23092630
  PAW double counting   =      3730.90259370    -3740.42115426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59375124
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131237 eV

  energy without entropy =      -94.63131237  energy(sigma->0) =      -94.63131237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time    8.6066: real time    8.6289
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.6801: real time   66.8718
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.2482: real time   76.4645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4083031E-06  (-0.1010350E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19083947
  -exchange      EXHF   =        88.52780153
  -V(xc)+E(xc)   XCENC  =       114.23094586
  PAW double counting   =      3730.90279026    -3740.42135147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59357175
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131196 eV

  energy without entropy =      -94.63131196  energy(sigma->0) =      -94.63131196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time    8.6104: real time    8.6337
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.6535: real time   66.8339
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   76.2288: real time   76.4351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1147741E-06  (-0.1102800E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071386
  -exchange      EXHF   =        88.52779728
  -V(xc)+E(xc)   XCENC  =       114.23093659
  PAW double counting   =      3730.90273681    -3740.42129746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368428
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131185 eV

  energy without entropy =      -94.63131185  energy(sigma->0) =      -94.63131185
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time    8.6090: real time    8.6311
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.9020: real time   67.0763
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   76.4726: real time   76.6715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8575989E-07  (-0.1206315E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072798
  -exchange      EXHF   =        88.52779834
  -V(xc)+E(xc)   XCENC  =       114.23093339
  PAW double counting   =      3730.90267550    -3740.42123633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366793
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131193 eV

  energy without entropy =      -94.63131193  energy(sigma->0) =      -94.63131193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time    8.6007: real time    8.6227
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.9447: real time   67.1184
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   76.5087: real time   76.7067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6572236E-07  (-0.1244819E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19076880
  -exchange      EXHF   =        88.52779962
  -V(xc)+E(xc)   XCENC  =       114.23094471
  PAW double counting   =      3730.90276438    -3740.42132532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59363967
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131200 eV

  energy without entropy =      -94.63131200  energy(sigma->0) =      -94.63131200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time    8.6039: real time    8.6265
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.7952: real time   66.9720
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   76.3629: real time   76.5654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2365159E-06  (-0.1450515E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071733
  -exchange      EXHF   =        88.52779742
  -V(xc)+E(xc)   XCENC  =       114.23094298
  PAW double counting   =      3730.90268571    -3740.42124651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368712
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131176 eV

  energy without entropy =      -94.63131176  energy(sigma->0) =      -94.63131176
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time    8.6094: real time    8.6309
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   66.7114: real time   66.8857
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.2848: real time   76.4831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4637513E-07  (-0.1237527E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063461
  -exchange      EXHF   =        88.52779582
  -V(xc)+E(xc)   XCENC  =       114.23091081
  PAW double counting   =      3730.90254007    -3740.42110075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373624
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131181 eV

  energy without entropy =      -94.63131181  energy(sigma->0) =      -94.63131181
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time    8.6071: real time    8.6287
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   66.7765: real time   66.9499
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   76.3503: real time   76.5481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953338E-06  (-0.1092075E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19096859
  -exchange      EXHF   =        88.52780553
  -V(xc)+E(xc)   XCENC  =       114.23098344
  PAW double counting   =      3730.90303486    -3740.42159629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59348413
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131210 eV

  energy without entropy =      -94.63131210  energy(sigma->0) =      -94.63131210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time    8.6012: real time    8.6227
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.6057: real time   66.7787
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   76.1696: real time   76.3666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1993189E-06  (-0.1109323E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19055369
  -exchange      EXHF   =        88.52779286
  -V(xc)+E(xc)   XCENC  =       114.23088752
  PAW double counting   =      3730.90243830    -3740.42099869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59379128
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131190 eV

  energy without entropy =      -94.63131190  energy(sigma->0) =      -94.63131190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time    8.6116: real time    8.6331
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.8707: real time   67.0452
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.4432: real time   76.6415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1599460E-06  (-0.1135631E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19096457
  -exchange      EXHF   =        88.52780470
  -V(xc)+E(xc)   XCENC  =       114.23098946
  PAW double counting   =      3730.90308734    -3740.42164856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59349350
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131206 eV

  energy without entropy =      -94.63131206  energy(sigma->0) =      -94.63131206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time    8.6076: real time    8.6294
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8705: real time   67.0448
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   76.4409: real time   76.6397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1093622E-07  (-0.1196667E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19045577
  -exchange      EXHF   =        88.52779025
  -V(xc)+E(xc)   XCENC  =       114.23090335
  PAW double counting   =      3730.90230581    -3740.42086600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59390280
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131207 eV

  energy without entropy =      -94.63131207  energy(sigma->0) =      -94.63131207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time    8.6073: real time    8.6288
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7806: real time   66.9545
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   76.3494: real time   76.5474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1669332E-07  (-0.1019436E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19082036
  -exchange      EXHF   =        88.52780095
  -V(xc)+E(xc)   XCENC  =       114.23094512
  PAW double counting   =      3730.90278065    -3740.42134185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59358964
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131206 eV

  energy without entropy =      -94.63131206  energy(sigma->0) =      -94.63131206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time    8.6062: real time    8.6278
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.8556: real time   67.0333
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   76.4238: real time   76.6258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7574999E-07  (-0.1219949E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19080941
  -exchange      EXHF   =        88.52780013
  -V(xc)+E(xc)   XCENC  =       114.23095943
  PAW double counting   =      3730.90283081    -3740.42139182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59361435
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131213 eV

  energy without entropy =      -94.63131213  energy(sigma->0) =      -94.63131213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time    8.6071: real time    8.6293
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.8558: real time   67.0303
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9591: real time    0.9617
    --------------------------------------------
      LOOP:  cpu time   76.4287: real time   76.6280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2457482E-06  (-0.1356031E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19055170
  -exchange      EXHF   =        88.52779346
  -V(xc)+E(xc)   XCENC  =       114.23092764
  PAW double counting   =      3730.90237731    -3740.42093785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59383384
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131189 eV

  energy without entropy =      -94.63131189  energy(sigma->0) =      -94.63131189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time    8.6012: real time    8.6244
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8378: real time   67.0123
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.3995: real time   76.5996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3144669E-07  (-0.1196289E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065714
  -exchange      EXHF   =        88.52779614
  -V(xc)+E(xc)   XCENC  =       114.23092970
  PAW double counting   =      3730.90259571    -3740.42115638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373295
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131186 eV

  energy without entropy =      -94.63131186  energy(sigma->0) =      -94.63131186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time    8.6086: real time    8.6305
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6359: real time   66.8091
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.2074: real time   76.4048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1348294E-06  (-0.9023955E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19082933
  -exchange      EXHF   =        88.52780094
  -V(xc)+E(xc)   XCENC  =       114.23094800
  PAW double counting   =      3730.90284635    -3740.42140740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59358336
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131172 eV

  energy without entropy =      -94.63131172  energy(sigma->0) =      -94.63131172
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time    8.6092: real time    8.6309
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.7739: real time   66.9487
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.3469: real time   76.5458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5337761E-06  (-0.9663064E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19077569
  -exchange      EXHF   =        88.52780000
  -V(xc)+E(xc)   XCENC  =       114.23094510
  PAW double counting   =      3730.90267380    -3740.42123485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59363368
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131225 eV

  energy without entropy =      -94.63131225  energy(sigma->0) =      -94.63131225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time    8.6088: real time    8.6305
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.6830: real time   66.8574
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   76.2570: real time   76.4555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2925840E-06  (-0.1086794E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063664
  -exchange      EXHF   =        88.52779483
  -V(xc)+E(xc)   XCENC  =       114.23092668
  PAW double counting   =      3730.90259148    -3740.42115198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374941
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131196 eV

  energy without entropy =      -94.63131196  energy(sigma->0) =      -94.63131196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time    8.6114: real time    8.6330
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.7155: real time   66.8886
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9591: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   76.2935: real time   76.4908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1200265E-06  (-0.1048542E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19078348
  -exchange      EXHF   =        88.52779999
  -V(xc)+E(xc)   XCENC  =       114.23093886
  PAW double counting   =      3730.90274839    -3740.42130938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59361954
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131208 eV

  energy without entropy =      -94.63131208  energy(sigma->0) =      -94.63131208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time    8.6085: real time    8.6302
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.7747: real time   66.9478
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.3452: real time   76.5427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1109793E-06  (-0.1053946E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19076622
  -exchange      EXHF   =        88.52779950
  -V(xc)+E(xc)   XCENC  =       114.23095091
  PAW double counting   =      3730.90273248    -3740.42129348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59364846
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131219 eV

  energy without entropy =      -94.63131219  energy(sigma->0) =      -94.63131219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time    8.5981: real time    8.6197
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.7542: real time   66.9280
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.3140: real time   76.5119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2801926E-06  (-0.9296283E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065761
  -exchange      EXHF   =        88.52779596
  -V(xc)+E(xc)   XCENC  =       114.23092867
  PAW double counting   =      3730.90259637    -3740.42115702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373138
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131191 eV

  energy without entropy =      -94.63131191  energy(sigma->0) =      -94.63131191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time    8.6043: real time    8.6259
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8303: real time   67.0040
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.3947: real time   76.5923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5893571E-07  (-0.7994334E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19075822
  -exchange      EXHF   =        88.52779873
  -V(xc)+E(xc)   XCENC  =       114.23094293
  PAW double counting   =      3730.90274055    -3740.42130145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59364760
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131197 eV

  energy without entropy =      -94.63131197  energy(sigma->0) =      -94.63131197
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time    8.6080: real time    8.6297
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7790: real time   66.9521
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.3500: real time   76.5474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4802860E-07  (-0.8838565E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19074157
  -exchange      EXHF   =        88.52779868
  -V(xc)+E(xc)   XCENC  =       114.23094747
  PAW double counting   =      3730.90266083    -3740.42122180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366861
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131192 eV

  energy without entropy =      -94.63131192  energy(sigma->0) =      -94.63131192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time    8.6103: real time    8.6319
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8745: real time   67.0481
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9595
    --------------------------------------------
      LOOP:  cpu time   76.4484: real time   76.6462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5342235E-07  (-0.8944024E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19062002
  -exchange      EXHF   =        88.52779493
  -V(xc)+E(xc)   XCENC  =       114.23092226
  PAW double counting   =      3730.90254972    -3740.42111025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59376160
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131187 eV

  energy without entropy =      -94.63131187  energy(sigma->0) =      -94.63131187
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time    8.6065: real time    8.6287
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   67.0093: real time   67.1823
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   76.5795: real time   76.7772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3375644E-06  (-0.9246361E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19082800
  -exchange      EXHF   =        88.52780109
  -V(xc)+E(xc)   XCENC  =       114.23096330
  PAW double counting   =      3730.90280973    -3740.42137084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59360056
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131221 eV

  energy without entropy =      -94.63131221  energy(sigma->0) =      -94.63131221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time    8.6097: real time    8.6313
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7084: real time   66.9073
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.2791: real time   76.5020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4445510E-06  (-0.9519651E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19056755
  -exchange      EXHF   =        88.52779390
  -V(xc)+E(xc)   XCENC  =       114.23091157
  PAW double counting   =      3730.90242639    -3740.42098689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59380226
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131176 eV

  energy without entropy =      -94.63131176  energy(sigma->0) =      -94.63131176
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time    8.5996: real time    8.6293
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7607: real time   67.1381
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.3196: real time   76.7292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4014773E-06  (-0.8560398E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19084954
  -exchange      EXHF   =        88.52780145
  -V(xc)+E(xc)   XCENC  =       114.23094701
  PAW double counting   =      3730.90284979    -3740.42141088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59356307
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time    8.6053: real time    8.6347
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8752: real time   67.2063
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0945: real time    1.0972
    --------------------------------------------
      LOOP:  cpu time   76.5833: real time   76.9464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2530760E-06  (-0.8627503E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19079856
  -exchange      EXHF   =        88.52780019
  -V(xc)+E(xc)   XCENC  =       114.23095431
  PAW double counting   =      3730.90278914    -3740.42135010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59361997
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131191 eV

  energy without entropy =      -94.63131191  energy(sigma->0) =      -94.63131191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time    8.6159: real time    8.6375
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8449: real time   67.0340
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   76.4238: real time   76.6370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1750109E-06  (-0.8680385E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19061816
  -exchange      EXHF   =        88.52779501
  -V(xc)+E(xc)   XCENC  =       114.23092880
  PAW double counting   =      3730.90250362    -3740.42106424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59377020
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131209 eV

  energy without entropy =      -94.63131209  energy(sigma->0) =      -94.63131209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time    8.6047: real time    8.6347
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6035: real time   67.0045
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.1693: real time   76.6030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9853875E-07  (-0.8741830E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068296
  -exchange      EXHF   =        88.52779660
  -V(xc)+E(xc)   XCENC  =       114.23092627
  PAW double counting   =      3730.90262501    -3740.42118573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370426
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131199 eV

  energy without entropy =      -94.63131199  energy(sigma->0) =      -94.63131199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time    8.5999: real time    8.6319
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.8258: real time   67.1713
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9624: real time    0.9651
    --------------------------------------------
      LOOP:  cpu time   76.3956: real time   76.7757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2458883E-06  (-0.1009528E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19088512
  -exchange      EXHF   =        88.52780270
  -V(xc)+E(xc)   XCENC  =       114.23097076
  PAW double counting   =      3730.90289659    -3740.42145786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59355238
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131223 eV

  energy without entropy =      -94.63131223  energy(sigma->0) =      -94.63131223
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time    8.6130: real time    8.6358
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.0582: real time   67.2471
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   76.6359: real time   76.8503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3698869E-06  (-0.9999395E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19054757
  -exchange      EXHF   =        88.52779309
  -V(xc)+E(xc)   XCENC  =       114.23091274
  PAW double counting   =      3730.90240349    -3740.42096391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59382278
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131186 eV

  energy without entropy =      -94.63131186  energy(sigma->0) =      -94.63131186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time    8.5976: real time    8.6293
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.7008: real time   67.0875
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.2595: real time   76.6805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1261924E-08  (-0.7277952E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19074875
  -exchange      EXHF   =        88.52779870
  -V(xc)+E(xc)   XCENC  =       114.23093019
  PAW double counting   =      3730.90273677    -3740.42129761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59364425
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131186 eV

  energy without entropy =      -94.63131186  energy(sigma->0) =      -94.63131186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time    8.6034: real time    8.6340
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.8200: real time   67.1687
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   76.3894: real time   76.7711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2835000E-06  (-0.8997793E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19091394
  -exchange      EXHF   =        88.52780354
  -V(xc)+E(xc)   XCENC  =       114.23097760
  PAW double counting   =      3730.90292616    -3740.42148749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59353110
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time    8.6054: real time    8.6285
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.9204: real time   67.1049
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9589: real time    0.9617
    --------------------------------------------
      LOOP:  cpu time   76.4909: real time   76.7014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4703720E-06  (-0.9140801E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19053862
  -exchange      EXHF   =        88.52779267
  -V(xc)+E(xc)   XCENC  =       114.23089099
  PAW double counting   =      3730.90238481    -3740.42094522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59380938
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131168 eV

  energy without entropy =      -94.63131168  energy(sigma->0) =      -94.63131168
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time    8.6487: real time    8.6749
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.7814: real time   67.1680
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   76.3915: real time   76.8068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6912828E-06  (-0.1009162E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19091549
  -exchange      EXHF   =        88.52780320
  -V(xc)+E(xc)   XCENC  =       114.23097006
  PAW double counting   =      3730.90300516    -3740.42156628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59352210
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131237 eV

  energy without entropy =      -94.63131237  energy(sigma->0) =      -94.63131237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time    8.5941: real time    8.6236
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7336: real time   67.0957
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.2901: real time   76.6842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5716515E-06  (-0.1067198E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19064891
  -exchange      EXHF   =        88.52779603
  -V(xc)+E(xc)   XCENC  =       114.23094412
  PAW double counting   =      3730.90257023    -3740.42113089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59375545
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131180 eV

  energy without entropy =      -94.63131180  energy(sigma->0) =      -94.63131180
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time    8.6065: real time    8.6283
    SETDIJ:  cpu time    0.0006: real time    0.0006
    TRIAL :  cpu time   66.9365: real time   67.1464
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.5046: real time   76.7389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1127974E-06  (-0.9273597E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19061006
  -exchange      EXHF   =        88.52779490
  -V(xc)+E(xc)   XCENC  =       114.23090595
  PAW double counting   =      3730.90245247    -3740.42101319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59375483
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131168 eV

  energy without entropy =      -94.63131168  energy(sigma->0) =      -94.63131168
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time    8.6096: real time    8.6335
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8404: real time   67.2552
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.4098: real time   76.8510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5341522E-06  (-0.8047631E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19090037
  -exchange      EXHF   =        88.52780302
  -V(xc)+E(xc)   XCENC  =       114.23096591
  PAW double counting   =      3730.90298632    -3740.42154742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59353275
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131222 eV

  energy without entropy =      -94.63131222  energy(sigma->0) =      -94.63131222
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time    8.5964: real time    8.6266
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7050: real time   67.0644
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.2655: real time   76.6577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5147122E-06  (-0.8777106E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072723
  -exchange      EXHF   =        88.52779773
  -V(xc)+E(xc)   XCENC  =       114.23092924
  PAW double counting   =      3730.90266745    -3740.42122832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366365
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131170 eV

  energy without entropy =      -94.63131170  energy(sigma->0) =      -94.63131170
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time    8.6108: real time    8.6324
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.8737: real time   67.0476
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9595
    --------------------------------------------
      LOOP:  cpu time   76.4498: real time   76.6477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4331823E-06  (-0.9534847E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071252
  -exchange      EXHF   =        88.52779790
  -V(xc)+E(xc)   XCENC  =       114.23094305
  PAW double counting   =      3730.90266555    -3740.42122633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369286
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131214 eV

  energy without entropy =      -94.63131214  energy(sigma->0) =      -94.63131214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time    8.6065: real time    8.6282
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.9362: real time   67.1621
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.5026: real time   76.7527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6436630E-07  (-0.1045058E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071999
  -exchange      EXHF   =        88.52779790
  -V(xc)+E(xc)   XCENC  =       114.23093943
  PAW double counting   =      3730.90263953    -3740.42120044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368158
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131207 eV

  energy without entropy =      -94.63131207  energy(sigma->0) =      -94.63131207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time    8.5086: real time    8.6817
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.7183: real time   67.1330
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.1934: real time   76.7836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1524108E-06  (-0.1052156E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068321
  -exchange      EXHF   =        88.52779689
  -V(xc)+E(xc)   XCENC  =       114.23093772
  PAW double counting   =      3730.90263635    -3740.42119700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371575
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131192 eV

  energy without entropy =      -94.63131192  energy(sigma->0) =      -94.63131192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time    8.6106: real time    8.6323
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.9229: real time   67.0967
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   76.4978: real time   76.6957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1133267E-06  (-0.1004999E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19075430
  -exchange      EXHF   =        88.52779881
  -V(xc)+E(xc)   XCENC  =       114.23094527
  PAW double counting   =      3730.90273841    -3740.42129929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59365402
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131203 eV

  energy without entropy =      -94.63131203  energy(sigma->0) =      -94.63131203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time    8.6094: real time    8.6310
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.8521: real time   67.0688
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.4233: real time   76.6641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1844560E-06  (-0.9044535E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069966
  -exchange      EXHF   =        88.52779720
  -V(xc)+E(xc)   XCENC  =       114.23092096
  PAW double counting   =      3730.90261890    -3740.42117974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368260
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131185 eV

  energy without entropy =      -94.63131185  energy(sigma->0) =      -94.63131185
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time    8.5998: real time    8.6294
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.7769: real time   67.2945
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.3404: real time   76.8901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4130370E-06  (-0.9000032E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19084467
  -exchange      EXHF   =        88.52780157
  -V(xc)+E(xc)   XCENC  =       114.23096227
  PAW double counting   =      3730.90285165    -3740.42141272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59358344
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131226 eV

  energy without entropy =      -94.63131226  energy(sigma->0) =      -94.63131226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time    8.6098: real time    8.6320
    SETDIJ:  cpu time    0.0015: real time    0.0016
    TRIAL :  cpu time   66.8154: real time   66.9886
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.3867: real time   76.5846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3633349E-06  (-0.9169928E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19061556
  -exchange      EXHF   =        88.52779481
  -V(xc)+E(xc)   XCENC  =       114.23093337
  PAW double counting   =      3730.90254555    -3740.42110608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59377708
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131190 eV

  energy without entropy =      -94.63131190  energy(sigma->0) =      -94.63131190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time    8.6071: real time    8.6295
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7275: real time   66.9312
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.2960: real time   76.5245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3220521E-07  (-0.7636528E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065299
  -exchange      EXHF   =        88.52779589
  -V(xc)+E(xc)   XCENC  =       114.23091998
  PAW double counting   =      3730.90256185    -3740.42112257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372710
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131187 eV

  energy without entropy =      -94.63131187  energy(sigma->0) =      -94.63131187
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time    8.6051: real time    8.6352
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.7600: real time   67.1434
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.3280: real time   76.7438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2261618E-06  (-0.7784934E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19088743
  -exchange      EXHF   =        88.52780274
  -V(xc)+E(xc)   XCENC  =       114.23097333
  PAW double counting   =      3730.90291440    -3740.42147560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59355261
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131209 eV

  energy without entropy =      -94.63131209  energy(sigma->0) =      -94.63131209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time    8.5426: real time    8.7550
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.9461: real time   67.1191
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.4518: real time   76.8396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2759984E-06  (-0.7029494E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19057865
  -exchange      EXHF   =        88.52779378
  -V(xc)+E(xc)   XCENC  =       114.23090608
  PAW double counting   =      3730.90241696    -3740.42097752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59378556
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131182 eV

  energy without entropy =      -94.63131182  energy(sigma->0) =      -94.63131182
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time    8.6118: real time    8.6339
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.7212: real time   66.9155
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.2969: real time   76.5158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3399546E-06  (-0.7339884E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19080181
  -exchange      EXHF   =        88.52780035
  -V(xc)+E(xc)   XCENC  =       114.23095765
  PAW double counting   =      3730.90282502    -3740.42138593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59362051
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time    8.6012: real time    8.6313
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.9118: real time   67.3042
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.4752: real time   76.9002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1381845E-06  (-0.7183780E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069327
  -exchange      EXHF   =        88.52779720
  -V(xc)+E(xc)   XCENC  =       114.23093350
  PAW double counting   =      3730.90263596    -3740.42119665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370183
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131202 eV

  energy without entropy =      -94.63131202  energy(sigma->0) =      -94.63131202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time    8.5976: real time    8.6293
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7480: real time   67.1368
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.3074: real time   76.7305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7425524E-07  (-0.7739840E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19073905
  -exchange      EXHF   =        88.52779855
  -V(xc)+E(xc)   XCENC  =       114.23095624
  PAW double counting   =      3730.90265236    -3740.42121331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367980
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131194 eV

  energy without entropy =      -94.63131194  energy(sigma->0) =      -94.63131194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time    8.5715: real time    8.7461
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6812: real time   67.0599
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   76.2158: real time   76.7714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9017776E-07  (-0.7667062E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19058913
  -exchange      EXHF   =        88.52779387
  -V(xc)+E(xc)   XCENC  =       114.23090545
  PAW double counting   =      3730.90248891    -3740.42104941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59377461
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131185 eV

  energy without entropy =      -94.63131185  energy(sigma->0) =      -94.63131185
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time    8.6058: real time    8.6278
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.9798: real time   67.1546
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.5458: real time   76.7451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4600961E-06  (-0.7077867E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19090657
  -exchange      EXHF   =        88.52780325
  -V(xc)+E(xc)   XCENC  =       114.23095986
  PAW double counting   =      3730.90293028    -3740.42149157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59352065
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131231 eV

  energy without entropy =      -94.63131231  energy(sigma->0) =      -94.63131231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time    8.6099: real time    8.6316
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.8858: real time   67.1039
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.4592: real time   76.7015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3592772E-06  (-0.7233725E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069426
  -exchange      EXHF   =        88.52779726
  -V(xc)+E(xc)   XCENC  =       114.23094141
  PAW double counting   =      3730.90264552    -3740.42120622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370875
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131195 eV

  energy without entropy =      -94.63131195  energy(sigma->0) =      -94.63131195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time    8.6012: real time    8.6311
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   67.0446: real time   67.2895
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.6092: real time   76.8864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2291836E-06  (-0.6318974E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067801
  -exchange      EXHF   =        88.52779656
  -V(xc)+E(xc)   XCENC  =       114.23092740
  PAW double counting   =      3730.90260108    -3740.42116182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371046
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131218 eV

  energy without entropy =      -94.63131218  energy(sigma->0) =      -94.63131218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time    8.6006: real time    8.6311
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.5636: real time   66.9435
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.1271: real time   76.5399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5671927E-07  (-0.7003912E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19080316
  -exchange      EXHF   =        88.52780032
  -V(xc)+E(xc)   XCENC  =       114.23096713
  PAW double counting   =      3730.90277460    -3740.42133569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59362852
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131224 eV

  energy without entropy =      -94.63131224  energy(sigma->0) =      -94.63131224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time    8.6055: real time    8.6357
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6433: real time   66.9849
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   76.2098: real time   76.5841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3024202E-06  (-0.7596525E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19053705
  -exchange      EXHF   =        88.52779252
  -V(xc)+E(xc)   XCENC  =       114.23089253
  PAW double counting   =      3730.90238689    -3740.42094732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59381259
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131194 eV

  energy without entropy =      -94.63131194  energy(sigma->0) =      -94.63131194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time    8.6122: real time    8.6339
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.9977: real time   67.1720
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.5697: real time   76.7681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2147171E-06  (-0.6821129E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19088466
  -exchange      EXHF   =        88.52780263
  -V(xc)+E(xc)   XCENC  =       114.23097116
  PAW double counting   =      3730.90293081    -3740.42149200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59355317
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time    8.6517: real time    8.6771
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.7261: real time   67.1066
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.3423: real time   76.7507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1091298E-06  (-0.6656241E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069917
  -exchange      EXHF   =        88.52779741
  -V(xc)+E(xc)   XCENC  =       114.23093018
  PAW double counting   =      3730.90262453    -3740.42118534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369274
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131204 eV

  energy without entropy =      -94.63131204  energy(sigma->0) =      -94.63131204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time    8.5959: real time    8.6284
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.8051: real time   67.1535
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9562: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   76.3645: real time   76.7478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1196900E-06  (-0.6116052E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071046
  -exchange      EXHF   =        88.52779746
  -V(xc)+E(xc)   XCENC  =       114.23094377
  PAW double counting   =      3730.90266718    -3740.42122795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369500
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131192 eV

  energy without entropy =      -94.63131192  energy(sigma->0) =      -94.63131192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time    8.6075: real time    8.6294
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   66.9762: real time   67.1499
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.5476: real time   76.7457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2707247E-07  (-0.5801403E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071758
  -exchange      EXHF   =        88.52779776
  -V(xc)+E(xc)   XCENC  =       114.23092755
  PAW double counting   =      3730.90265591    -3740.42121674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367194
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131195 eV

  energy without entropy =      -94.63131195  energy(sigma->0) =      -94.63131195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time    8.6475: real time    8.6691
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.9198: real time   67.2950
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.5287: real time   76.9278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1772432E-06  (-0.6694814E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19082407
  -exchange      EXHF   =        88.52780099
  -V(xc)+E(xc)   XCENC  =       114.23095141
  PAW double counting   =      3730.90279255    -3740.42135366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59359243
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131213 eV

  energy without entropy =      -94.63131213  energy(sigma->0) =      -94.63131213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time    8.5937: real time    8.6253
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.8153: real time   67.1774
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.3726: real time   76.7688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1586659E-07  (-0.7155037E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066861
  -exchange      EXHF   =        88.52779625
  -V(xc)+E(xc)   XCENC  =       114.23095152
  PAW double counting   =      3730.90264116    -3740.42120174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374381
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131214 eV

  energy without entropy =      -94.63131214  energy(sigma->0) =      -94.63131214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time    8.6017: real time    8.6234
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   67.1082: real time   67.2834
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.6772: real time   76.8764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3245491E-06  (-0.6550998E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19061521
  -exchange      EXHF   =        88.52779489
  -V(xc)+E(xc)   XCENC  =       114.23090466
  PAW double counting   =      3730.90247306    -3740.42103370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374860
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131182 eV

  energy without entropy =      -94.63131182  energy(sigma->0) =      -94.63131182
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time    8.6018: real time    8.6237
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.9110: real time   67.1397
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.4746: real time   76.7276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5433653E-06  (-0.6053856E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19086545
  -exchange      EXHF   =        88.52780205
  -V(xc)+E(xc)   XCENC  =       114.23096901
  PAW double counting   =      3730.90287905    -3740.42144021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59356990
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131236 eV

  energy without entropy =      -94.63131236  energy(sigma->0) =      -94.63131236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time    8.5784: real time    8.7619
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.8513: real time   67.2197
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9603: real time    0.9626
    --------------------------------------------
      LOOP:  cpu time   76.3990: real time   76.9533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5578054E-06  (-0.6099151E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065811
  -exchange      EXHF   =        88.52779601
  -V(xc)+E(xc)   XCENC  =       114.23092273
  PAW double counting   =      3730.90257885    -3740.42113953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372484
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131180 eV

  energy without entropy =      -94.63131180  energy(sigma->0) =      -94.63131180
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time    8.6073: real time    8.6288
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.7577: real time   66.9307
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.3230: real time   76.5199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3276209E-06  (-0.6041686E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19076075
  -exchange      EXHF   =        88.52779923
  -V(xc)+E(xc)   XCENC  =       114.23093929
  PAW double counting   =      3730.90270716    -3740.42126816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59364198
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131213 eV

  energy without entropy =      -94.63131213  energy(sigma->0) =      -94.63131213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time    8.6110: real time    8.6328
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.9154: real time   67.1583
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9588
    --------------------------------------------
      LOOP:  cpu time   76.4896: real time   76.7570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1562930E-06  (-0.6110077E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19077694
  -exchange      EXHF   =        88.52779933
  -V(xc)+E(xc)   XCENC  =       114.23095537
  PAW double counting   =      3730.90277203    -3740.42133294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59364191
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131198 eV

  energy without entropy =      -94.63131198  energy(sigma->0) =      -94.63131198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time    8.5909: real time    8.6427
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6735: real time   67.1820
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9370: real time    1.0869
    --------------------------------------------
      LOOP:  cpu time   76.2064: real time   76.9165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1697863E-06  (-0.5622224E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19061820
  -exchange      EXHF   =        88.52779497
  -V(xc)+E(xc)   XCENC  =       114.23091553
  PAW double counting   =      3730.90249499    -3740.42105558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59375659
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131181 eV

  energy without entropy =      -94.63131181  energy(sigma->0) =      -94.63131181
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time    8.6080: real time    8.6296
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.7194: real time   66.9311
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.2862: real time   76.5220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3373498E-06  (-0.5878782E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19080710
  -exchange      EXHF   =        88.52780046
  -V(xc)+E(xc)   XCENC  =       114.23097200
  PAW double counting   =      3730.90280076    -3740.42136184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59362950
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131214 eV

  energy without entropy =      -94.63131214  energy(sigma->0) =      -94.63131214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time    8.6085: real time    8.6302
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.9109: real time   67.1524
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.4827: real time   76.7481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3440732E-06  (-0.6060008E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19055085
  -exchange      EXHF   =        88.52779282
  -V(xc)+E(xc)   XCENC  =       114.23089905
  PAW double counting   =      3730.90242521    -3740.42098558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59380552
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131180 eV

  energy without entropy =      -94.63131180  energy(sigma->0) =      -94.63131180
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time    8.6003: real time    8.6313
    SETDIJ:  cpu time    0.0015: real time    0.0016
    TRIAL :  cpu time   66.7277: real time   67.1029
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9522: real time    0.9641
    --------------------------------------------
      LOOP:  cpu time   76.2889: real time   76.7070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4284234E-06  (-0.5357370E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19088044
  -exchange      EXHF   =        88.52780263
  -V(xc)+E(xc)   XCENC  =       114.23096083
  PAW double counting   =      3730.90285732    -3740.42141866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59354698
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131223 eV

  energy without entropy =      -94.63131223  energy(sigma->0) =      -94.63131223
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time    8.6174: real time    8.6390
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.8366: real time   67.1719
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9603
    --------------------------------------------
      LOOP:  cpu time   76.4184: real time   76.7778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1966287E-06  (-0.6084863E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070718
  -exchange      EXHF   =        88.52779761
  -V(xc)+E(xc)   XCENC  =       114.23094618
  PAW double counting   =      3730.90264971    -3740.42121046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370096
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131203 eV

  energy without entropy =      -94.63131203  energy(sigma->0) =      -94.63131203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time    8.6031: real time    8.6248
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.7960: real time   66.9950
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.3624: real time   76.5854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1114204E-06  (-0.5344818E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066424
  -exchange      EXHF   =        88.52779610
  -V(xc)+E(xc)   XCENC  =       114.23092659
  PAW double counting   =      3730.90257754    -3740.42113820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372279
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131192 eV

  energy without entropy =      -94.63131192  energy(sigma->0) =      -94.63131192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time    8.6034: real time    8.6331
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.7184: real time   67.0867
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9505: real time    0.9624
    --------------------------------------------
      LOOP:  cpu time   76.2805: real time   76.6904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1635722E-06  (-0.5166455E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19073627
  -exchange      EXHF   =        88.52779829
  -V(xc)+E(xc)   XCENC  =       114.23094188
  PAW double counting   =      3730.90269639    -3740.42125724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366822
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131208 eV

  energy without entropy =      -94.63131208  energy(sigma->0) =      -94.63131208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time    8.6103: real time    8.6322
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   66.7439: real time   67.0775
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9532: real time    0.9559
    --------------------------------------------
      LOOP:  cpu time   76.3155: real time   76.6735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1301642E-06  (-0.5499662E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071992
  -exchange      EXHF   =        88.52779788
  -V(xc)+E(xc)   XCENC  =       114.23093071
  PAW double counting   =      3730.90263978    -3740.42120064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367284
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131195 eV

  energy without entropy =      -94.63131195  energy(sigma->0) =      -94.63131195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time    8.6595: real time    8.6813
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.9543: real time   67.1429
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   76.5816: real time   76.7946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4660378E-06  (-0.5360008E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19081220
  -exchange      EXHF   =        88.52780046
  -V(xc)+E(xc)   XCENC  =       114.23095255
  PAW double counting   =      3730.90279537    -3740.42135647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59360522
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131242 eV

  energy without entropy =      -94.63131242  energy(sigma->0) =      -94.63131242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time    8.6036: real time    8.6344
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.8486: real time   67.2191
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9631
    --------------------------------------------
      LOOP:  cpu time   76.4122: real time   76.8243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6979531E-06  (-0.5228339E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068694
  -exchange      EXHF   =        88.52779689
  -V(xc)+E(xc)   XCENC  =       114.23093754
  PAW double counting   =      3730.90263699    -3740.42119766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371163
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131172 eV

  energy without entropy =      -94.63131172  energy(sigma->0) =      -94.63131172
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time    8.6036: real time    8.6252
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.8335: real time   67.1739
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   76.4015: real time   76.7660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3418522E-06  (-0.5039133E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070479
  -exchange      EXHF   =        88.52779748
  -V(xc)+E(xc)   XCENC  =       114.23092643
  PAW double counting   =      3730.90262855    -3740.42118934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368346
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131206 eV

  energy without entropy =      -94.63131206  energy(sigma->0) =      -94.63131206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time    8.6195: real time    8.6413
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   67.0725: real time   67.2498
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9594
    --------------------------------------------
      LOOP:  cpu time   76.6547: real time   76.8564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9005134E-07  (-0.5076447E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19077185
  -exchange      EXHF   =        88.52779941
  -V(xc)+E(xc)   XCENC  =       114.23097205
  PAW double counting   =      3730.90275641    -3740.42131738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366387
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time    8.6030: real time    8.6335
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.8569: real time   67.2369
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.4208: real time   76.8336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2351294E-06  (-0.4945646E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19056529
  -exchange      EXHF   =        88.52779339
  -V(xc)+E(xc)   XCENC  =       114.23088751
  PAW double counting   =      3730.90240084    -3740.42096134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59378010
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131192 eV

  energy without entropy =      -94.63131192  energy(sigma->0) =      -94.63131192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time    8.6067: real time    8.6284
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8851: real time   67.2335
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9572
    --------------------------------------------
      LOOP:  cpu time   76.4551: real time   76.8276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794488E-06  (-0.5567618E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19091174
  -exchange      EXHF   =        88.52780333
  -V(xc)+E(xc)   XCENC  =       114.23099950
  PAW double counting   =      3730.90296877    -3740.42152998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59355505
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131210 eV

  energy without entropy =      -94.63131210  energy(sigma->0) =      -94.63131210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time    8.6048: real time    8.6264
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.8402: real time   67.0128
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9595: real time    0.9620
    --------------------------------------------
      LOOP:  cpu time   76.4134: real time   76.6101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9241830E-07  (-0.5187723E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19048620
  -exchange      EXHF   =        88.52779108
  -V(xc)+E(xc)   XCENC  =       114.23089367
  PAW double counting   =      3730.90230585    -3740.42086620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59386328
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131200 eV

  energy without entropy =      -94.63131200  energy(sigma->0) =      -94.63131200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time    8.6538: real time    8.6792
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.7191: real time   67.0985
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.3364: real time   76.7439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7155904E-08  (-0.4381833E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19076751
  -exchange      EXHF   =        88.52779934
  -V(xc)+E(xc)   XCENC  =       114.23094845
  PAW double counting   =      3730.90269534    -3740.42125634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59364436
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131200 eV

  energy without entropy =      -94.63131200  energy(sigma->0) =      -94.63131200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time    8.6101: real time    8.6392
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.9469: real time   67.2974
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.5185: real time   76.9009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2176107E-06  (-0.4858503E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19078516
  -exchange      EXHF   =        88.52779969
  -V(xc)+E(xc)   XCENC  =       114.23095497
  PAW double counting   =      3730.90276377    -3740.42132471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59363386
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131221 eV

  energy without entropy =      -94.63131221  energy(sigma->0) =      -94.63131221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time    8.6076: real time    8.6291
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.8704: real time   67.0453
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   76.4434: real time   76.6421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4086369E-06  (-0.5440404E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19061124
  -exchange      EXHF   =        88.52779476
  -V(xc)+E(xc)   XCENC  =       114.23090298
  PAW double counting   =      3730.90248946    -3740.42105002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59375083
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131181 eV

  energy without entropy =      -94.63131181  energy(sigma->0) =      -94.63131181
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time    8.6073: real time    8.6290
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.8662: real time   67.2432
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9598
    --------------------------------------------
      LOOP:  cpu time   76.4366: real time   76.8378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5937113E-06  (-0.4770894E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19087816
  -exchange      EXHF   =        88.52780254
  -V(xc)+E(xc)   XCENC  =       114.23097654
  PAW double counting   =      3730.90290963    -3740.42147083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59356520
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131240 eV

  energy without entropy =      -94.63131240  energy(sigma->0) =      -94.63131240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time    8.6063: real time    8.6387
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.6514: real time   67.0621
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.2182: real time   76.6637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5481447E-06  (-0.5678054E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065121
  -exchange      EXHF   =        88.52779574
  -V(xc)+E(xc)   XCENC  =       114.23093514
  PAW double counting   =      3730.90255164    -3740.42111227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374398
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131185 eV

  energy without entropy =      -94.63131185  energy(sigma->0) =      -94.63131185
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time    8.6095: real time    8.6318
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8647: real time   67.0461
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9598
    --------------------------------------------
      LOOP:  cpu time   76.4390: real time   76.6452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3092723E-06  (-0.5383202E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063463
  -exchange      EXHF   =        88.52779532
  -V(xc)+E(xc)   XCENC  =       114.23092512
  PAW double counting   =      3730.90252347    -3740.42108413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59375038
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time    8.6079: real time    8.6297
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8051: real time   67.0888
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.3726: real time   76.6807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9799032E-07  (-0.5133776E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19073845
  -exchange      EXHF   =        88.52779856
  -V(xc)+E(xc)   XCENC  =       114.23096535
  PAW double counting   =      3730.90266476    -3740.42122565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368990
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131226 eV

  energy without entropy =      -94.63131226  energy(sigma->0) =      -94.63131226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time    8.7003: real time    8.7479
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.8563: real time   67.0328
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.5196: real time   76.7460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1636463E-06  (-0.5193447E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19058655
  -exchange      EXHF   =        88.52779395
  -V(xc)+E(xc)   XCENC  =       114.23089667
  PAW double counting   =      3730.90241082    -3740.42097140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59376867
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131210 eV

  energy without entropy =      -94.63131210  energy(sigma->0) =      -94.63131210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time    8.5930: real time    8.6268
    SETDIJ:  cpu time    0.0022: real time    0.0023
    TRIAL :  cpu time   66.7532: real time   67.1344
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   76.3112: real time   76.7296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3523382E-08  (-0.5682094E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19086126
  -exchange      EXHF   =        88.52780192
  -V(xc)+E(xc)   XCENC  =       114.23098623
  PAW double counting   =      3730.90288618    -3740.42144727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59359096
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131209 eV

  energy without entropy =      -94.63131209  energy(sigma->0) =      -94.63131209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time    8.5985: real time    8.6279
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.7336: real time   67.0725
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.2946: real time   76.6655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1501439E-07  (-0.5626755E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19058353
  -exchange      EXHF   =        88.52779383
  -V(xc)+E(xc)   XCENC  =       114.23089562
  PAW double counting   =      3730.90242732    -3740.42098789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59377052
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131208 eV

  energy without entropy =      -94.63131208  energy(sigma->0) =      -94.63131208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time    8.6031: real time    8.6248
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.8802: real time   67.0535
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.4466: real time   76.6441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4521507E-07  (-0.4694187E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19080753
  -exchange      EXHF   =        88.52780053
  -V(xc)+E(xc)   XCENC  =       114.23098313
  PAW double counting   =      3730.90279469    -3740.42135571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59364022
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131203 eV

  energy without entropy =      -94.63131203  energy(sigma->0) =      -94.63131203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time    8.6261: real time    8.6513
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.6304: real time   67.0067
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   76.2182: real time   76.6222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5538004E-07  (-0.4926207E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19054880
  -exchange      EXHF   =        88.52779291
  -V(xc)+E(xc)   XCENC  =       114.23089247
  PAW double counting   =      3730.90237386    -3740.42093434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59380115
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131198 eV

  energy without entropy =      -94.63131198  energy(sigma->0) =      -94.63131198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time    8.5930: real time    8.6226
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.8334: real time   67.1863
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.3883: real time   76.7733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2424886E-06  (-0.5097756E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19084655
  -exchange      EXHF   =        88.52780149
  -V(xc)+E(xc)   XCENC  =       114.23096661
  PAW double counting   =      3730.90282521    -3740.42138636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59358570
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131222 eV

  energy without entropy =      -94.63131222  energy(sigma->0) =      -94.63131222
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time    8.6078: real time    8.6294
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.9057: real time   67.0914
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.4756: real time   76.6855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1380613E-06  (-0.4727282E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067111
  -exchange      EXHF   =        88.52779652
  -V(xc)+E(xc)   XCENC  =       114.23092389
  PAW double counting   =      3730.90259867    -3740.42115934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371380
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131208 eV

  energy without entropy =      -94.63131208  energy(sigma->0) =      -94.63131208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time    8.6213: real time    8.6431
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.0562: real time   67.4244
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   76.6398: real time   77.0322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1627664E-06  (-0.4694824E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19077891
  -exchange      EXHF   =        88.52779958
  -V(xc)+E(xc)   XCENC  =       114.23094734
  PAW double counting   =      3730.90272897    -3740.42129000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59363230
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131224 eV

  energy without entropy =      -94.63131224  energy(sigma->0) =      -94.63131224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time    8.5878: real time    8.6180
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.7723: real time   67.1313
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9573: real time    0.9598
    --------------------------------------------
      LOOP:  cpu time   76.3256: real time   76.7174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2280167E-06  (-0.4931683E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072104
  -exchange      EXHF   =        88.52779777
  -V(xc)+E(xc)   XCENC  =       114.23094300
  PAW double counting   =      3730.90267677    -3740.42123761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368399
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131202 eV

  energy without entropy =      -94.63131202  energy(sigma->0) =      -94.63131202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time    8.6077: real time    8.6296
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   66.8823: real time   67.0548
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9583
    --------------------------------------------
      LOOP:  cpu time   76.4535: real time   76.6505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1228454E-07  (-0.4608963E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067989
  -exchange      EXHF   =        88.52779674
  -V(xc)+E(xc)   XCENC  =       114.23093886
  PAW double counting   =      3730.90259476    -3740.42115547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372008
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131200 eV

  energy without entropy =      -94.63131200  energy(sigma->0) =      -94.63131200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time    8.5958: real time    8.6174
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.8870: real time   67.1114
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.4450: real time   76.6935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2586698E-06  (-0.4795283E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071074
  -exchange      EXHF   =        88.52779774
  -V(xc)+E(xc)   XCENC  =       114.23093503
  PAW double counting   =      3730.90260724    -3740.42116810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368651
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131226 eV

  energy without entropy =      -94.63131226  energy(sigma->0) =      -94.63131226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time    8.4993: real time    8.6720
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.8028: real time   67.1760
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.2636: real time   76.8119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2801189E-06  (-0.4348527E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071997
  -exchange      EXHF   =        88.52779777
  -V(xc)+E(xc)   XCENC  =       114.23093443
  PAW double counting   =      3730.90266803    -3740.42122882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367650
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131198 eV

  energy without entropy =      -94.63131198  energy(sigma->0) =      -94.63131198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time    8.6000: real time    8.6216
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.9246: real time   67.0978
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9559: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   76.4891: real time   76.6865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3103460E-06  (-0.4777535E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19078935
  -exchange      EXHF   =        88.52779980
  -V(xc)+E(xc)   XCENC  =       114.23095630
  PAW double counting   =      3730.90275345    -3740.42131446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59363112
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131229 eV

  energy without entropy =      -94.63131229  energy(sigma->0) =      -94.63131229
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time    8.5944: real time    8.6159
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.7516: real time   66.9679
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   76.3090: real time   76.5492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2675815E-06  (-0.4931297E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065030
  -exchange      EXHF   =        88.52779585
  -V(xc)+E(xc)   XCENC  =       114.23092514
  PAW double counting   =      3730.90254323    -3740.42110390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373512
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131202 eV

  energy without entropy =      -94.63131202  energy(sigma->0) =      -94.63131202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time    8.5978: real time    8.6273
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.7273: real time   67.2417
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9557
    --------------------------------------------
      LOOP:  cpu time   76.2866: real time   76.8330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3191872E-07  (-0.4379675E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070082
  -exchange      EXHF   =        88.52779751
  -V(xc)+E(xc)   XCENC  =       114.23094711
  PAW double counting   =      3730.90261317    -3740.42117392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370811
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131199 eV

  energy without entropy =      -94.63131199  energy(sigma->0) =      -94.63131199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time    8.6062: real time    8.6277
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.8439: real time   67.0213
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.4138: real time   76.6151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064564E-08  (-0.4099622E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072693
  -exchange      EXHF   =        88.52779787
  -V(xc)+E(xc)   XCENC  =       114.23094557
  PAW double counting   =      3730.90266579    -3740.42122666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368071
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131199 eV

  energy without entropy =      -94.63131199  energy(sigma->0) =      -94.63131199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time    8.6037: real time    8.6253
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.8427: real time   67.0478
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9559
    --------------------------------------------
      LOOP:  cpu time   76.4076: real time   76.6365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1368644E-06  (-0.4220812E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067124
  -exchange      EXHF   =        88.52779644
  -V(xc)+E(xc)   XCENC  =       114.23092475
  PAW double counting   =      3730.90256435    -3740.42112511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371441
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131213 eV

  energy without entropy =      -94.63131213  energy(sigma->0) =      -94.63131213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time    8.5932: real time    8.6226
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.6950: real time   67.0704
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.2524: real time   76.6598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2107117E-07  (-0.4282714E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19073649
  -exchange      EXHF   =        88.52779840
  -V(xc)+E(xc)   XCENC  =       114.23094582
  PAW double counting   =      3730.90267247    -3740.42123332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367211
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time    8.5763: real time    8.7581
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7836: real time   66.9571
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9584
    --------------------------------------------
      LOOP:  cpu time   76.3218: real time   76.6796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6654773E-08  (-0.4303963E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19075136
  -exchange      EXHF   =        88.52779877
  -V(xc)+E(xc)   XCENC  =       114.23095472
  PAW double counting   =      3730.90268522    -3740.42124614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366643
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time    8.6025: real time    8.6241
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.8871: real time   67.0840
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9529: real time    0.9552
    --------------------------------------------
      LOOP:  cpu time   76.4501: real time   76.6709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2801767E-06  (-0.4289235E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19062211
  -exchange      EXHF   =        88.52779492
  -V(xc)+E(xc)   XCENC  =       114.23090273
  PAW double counting   =      3730.90249746    -3740.42105805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373990
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131186 eV

  energy without entropy =      -94.63131186  energy(sigma->0) =      -94.63131186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time    8.5910: real time    8.6205
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.8111: real time   67.2021
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9568: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   76.3679: real time   76.7910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3015602E-06  (-0.4726238E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19084805
  -exchange      EXHF   =        88.52780168
  -V(xc)+E(xc)   XCENC  =       114.23098208
  PAW double counting   =      3730.90284263    -3740.42140380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59359979
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131217 eV

  energy without entropy =      -94.63131217  energy(sigma->0) =      -94.63131217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time    8.5905: real time    8.6220
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.6778: real time   67.0065
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9602
    --------------------------------------------
      LOOP:  cpu time   76.2308: real time   76.5936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2342431E-06  (-0.4720581E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19058904
  -exchange      EXHF   =        88.52779406
  -V(xc)+E(xc)   XCENC  =       114.23089819
  PAW double counting   =      3730.90245696    -3740.42101745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59376773
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131193 eV

  energy without entropy =      -94.63131193  energy(sigma->0) =      -94.63131193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time    8.6745: real time    8.6961
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.8935: real time   67.0800
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.5311: real time   76.7416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3580717E-06  (-0.3863765E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19084781
  -exchange      EXHF   =        88.52780164
  -V(xc)+E(xc)   XCENC  =       114.23096691
  PAW double counting   =      3730.90283896    -3740.42140014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59358493
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131229 eV

  energy without entropy =      -94.63131229  energy(sigma->0) =      -94.63131229
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time    8.5860: real time    8.6155
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.6380: real time   67.0137
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.1878: real time   76.5955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2571865E-06  (-0.4307497E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066356
  -exchange      EXHF   =        88.52779629
  -V(xc)+E(xc)   XCENC  =       114.23092982
  PAW double counting   =      3730.90257213    -3740.42113273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372706
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131203 eV

  energy without entropy =      -94.63131203  energy(sigma->0) =      -94.63131203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time    8.5944: real time    8.6252
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.7582: real time   67.0889
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9581: real time    0.9607
    --------------------------------------------
      LOOP:  cpu time   76.3177: real time   76.6818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1190665E-07  (-0.3564428E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070933
  -exchange      EXHF   =        88.52779749
  -V(xc)+E(xc)   XCENC  =       114.23094633
  PAW double counting   =      3730.90264057    -3740.42120136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369880
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131202 eV

  energy without entropy =      -94.63131202  energy(sigma->0) =      -94.63131202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time    8.5961: real time    8.6175
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.9991: real time   67.1772
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9553: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.5565: real time   76.7583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1356238E-06  (-0.3969160E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070312
  -exchange      EXHF   =        88.52779732
  -V(xc)+E(xc)   XCENC  =       114.23093309
  PAW double counting   =      3730.90262050    -3740.42118129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369174
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time    8.5907: real time    8.6212
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.6894: real time   67.0808
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9590
    --------------------------------------------
      LOOP:  cpu time   76.2453: real time   76.6697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1293670E-06  (-0.3794387E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067968
  -exchange      EXHF   =        88.52779677
  -V(xc)+E(xc)   XCENC  =       114.23094868
  PAW double counting   =      3730.90259239    -3740.42115310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373016
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131203 eV

  energy without entropy =      -94.63131203  energy(sigma->0) =      -94.63131203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time    8.5932: real time    8.6242
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.6514: real time   66.9905
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   76.2057: real time   76.5784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1245398E-06  (-0.4001817E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068252
  -exchange      EXHF   =        88.52779696
  -V(xc)+E(xc)   XCENC  =       114.23093216
  PAW double counting   =      3730.90256631    -3740.42112709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371080
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131190 eV

  energy without entropy =      -94.63131190  energy(sigma->0) =      -94.63131190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time    8.5931: real time    8.6147
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.9319: real time   67.1068
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.4891: real time   76.6885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709691E-06  (-0.3509997E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070422
  -exchange      EXHF   =        88.52779734
  -V(xc)+E(xc)   XCENC  =       114.23093459
  PAW double counting   =      3730.90262510    -3740.42118588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369207
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131207 eV

  energy without entropy =      -94.63131207  energy(sigma->0) =      -94.63131207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time    8.6351: real time    8.6605
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   66.7706: real time   67.1573
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.3714: real time   76.7861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9025734E-07  (-0.3341188E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19076372
  -exchange      EXHF   =        88.52779913
  -V(xc)+E(xc)   XCENC  =       114.23094819
  PAW double counting   =      3730.90271005    -3740.42127098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59364791
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time    8.5887: real time    8.6191
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.9933: real time   67.3483
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9599
    --------------------------------------------
      LOOP:  cpu time   76.5483: real time   76.9361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1420481E-06  (-0.3704384E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071990
  -exchange      EXHF   =        88.52779784
  -V(xc)+E(xc)   XCENC  =       114.23094495
  PAW double counting   =      3730.90265274    -3740.42121356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368717
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131202 eV

  energy without entropy =      -94.63131202  energy(sigma->0) =      -94.63131202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time    8.5969: real time    8.6184
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   67.0068: real time   67.1798
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   76.5659: real time   76.7628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1565436E-06  (-0.3584809E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066850
  -exchange      EXHF   =        88.52779631
  -V(xc)+E(xc)   XCENC  =       114.23091257
  PAW double counting   =      3730.90256211    -3740.42112283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370493
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131218 eV

  energy without entropy =      -94.63131218  energy(sigma->0) =      -94.63131218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time    8.6012: real time    8.6227
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.9819: real time   67.3643
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.5430: real time   76.9492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1795725E-06  (-0.3725100E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19080289
  -exchange      EXHF   =        88.52780038
  -V(xc)+E(xc)   XCENC  =       114.23099013
  PAW double counting   =      3730.90277876    -3740.42133980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59365201
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131236 eV

  energy without entropy =      -94.63131236  energy(sigma->0) =      -94.63131236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time    8.5828: real time    8.6153
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.7704: real time   67.1310
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.3169: real time   76.7124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3403511E-06  (-0.3393555E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19055570
  -exchange      EXHF   =        88.52779299
  -V(xc)+E(xc)   XCENC  =       114.23090133
  PAW double counting   =      3730.90238373    -3740.42094421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59380323
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131202 eV

  energy without entropy =      -94.63131202  energy(sigma->0) =      -94.63131202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time    8.6048: real time    8.6263
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.9390: real time   67.1121
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   76.5060: real time   76.7031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1653639E-06  (-0.2944332E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071008
  -exchange      EXHF   =        88.52779755
  -V(xc)+E(xc)   XCENC  =       114.23094260
  PAW double counting   =      3730.90261630    -3740.42117716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369448
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131218 eV

  energy without entropy =      -94.63131218  energy(sigma->0) =      -94.63131218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time    8.6031: real time    8.6246
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.8062: real time   67.0312
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9564: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.3719: real time   76.6208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1078097E-06  (-0.3219502E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070822
  -exchange      EXHF   =        88.52779764
  -V(xc)+E(xc)   XCENC  =       114.23094971
  PAW double counting   =      3730.90262687    -3740.42118764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370351
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131208 eV

  energy without entropy =      -94.63131208  energy(sigma->0) =      -94.63131208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time    8.5105: real time    8.6975
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   66.5908: real time   66.9571
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.0596: real time   76.6154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2453999E-07  (-0.2931110E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070561
  -exchange      EXHF   =        88.52779745
  -V(xc)+E(xc)   XCENC  =       114.23093042
  PAW double counting   =      3730.90261050    -3740.42117128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368666
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131210 eV

  energy without entropy =      -94.63131210  energy(sigma->0) =      -94.63131210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time    8.5984: real time    8.6199
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.8661: real time   67.0383
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.4283: real time   76.6246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1556236E-07  (-0.3226504E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072651
  -exchange      EXHF   =        88.52779813
  -V(xc)+E(xc)   XCENC  =       114.23095437
  PAW double counting   =      3730.90263586    -3740.42119673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369028
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131208 eV

  energy without entropy =      -94.63131208  energy(sigma->0) =      -94.63131208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time    8.6028: real time    8.6243
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.7447: real time   66.9640
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9587
    --------------------------------------------
      LOOP:  cpu time   76.3139: real time   76.5572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7751851E-07  (-0.3272288E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068041
  -exchange      EXHF   =        88.52779653
  -V(xc)+E(xc)   XCENC  =       114.23091575
  PAW double counting   =      3730.90258770    -3740.42114840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369642
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time    8.5961: real time    8.6264
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.9491: real time   67.1459
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.5073: real time   76.7369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1663229E-06  (-0.3408872E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19075880
  -exchange      EXHF   =        88.52779909
  -V(xc)+E(xc)   XCENC  =       114.23096822
  PAW double counting   =      3730.90270202    -3740.42126297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367265
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131200 eV

  energy without entropy =      -94.63131200  energy(sigma->0) =      -94.63131200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time    8.5871: real time    8.6098
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.9406: real time   67.3269
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.6225: real time   77.0371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9757514E-07  (-0.2886487E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063807
  -exchange      EXHF   =        88.52779550
  -V(xc)+E(xc)   XCENC  =       114.23091303
  PAW double counting   =      3730.90251593    -3740.42107656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373501
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131209 eV

  energy without entropy =      -94.63131209  energy(sigma->0) =      -94.63131209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time    8.5838: real time    8.6141
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   68.1783: real time   68.5694
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   77.7262: real time   78.1500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5642005E-07  (-0.3265107E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19076644
  -exchange      EXHF   =        88.52779915
  -V(xc)+E(xc)   XCENC  =       114.23096983
  PAW double counting   =      3730.90270719    -3740.42126814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366682
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time    8.5951: real time    8.6170
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.5126: real time   66.6842
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.0709: real time   76.2668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1737044E-06  (-0.2784450E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19062830
  -exchange      EXHF   =        88.52779520
  -V(xc)+E(xc)   XCENC  =       114.23091398
  PAW double counting   =      3730.90248425    -3740.42104491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374526
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131198 eV

  energy without entropy =      -94.63131198  energy(sigma->0) =      -94.63131198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time    8.5986: real time    8.6205
    SETDIJ:  cpu time    0.0438: real time    0.0439
    TRIAL :  cpu time   67.0360: real time   67.2088
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9577: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   76.6422: real time   76.8393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9530868E-07  (-0.2319593E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071587
  -exchange      EXHF   =        88.52779780
  -V(xc)+E(xc)   XCENC  =       114.23093522
  PAW double counting   =      3730.90264194    -3740.42120274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368150
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131207 eV

  energy without entropy =      -94.63131207  energy(sigma->0) =      -94.63131207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time    8.6041: real time    8.6263
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8068: real time   67.0268
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9587: real time    0.9613
    --------------------------------------------
      LOOP:  cpu time   76.3745: real time   76.6194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2936149E-06  (-0.3341040E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19077212
  -exchange      EXHF   =        88.52779949
  -V(xc)+E(xc)   XCENC  =       114.23097227
  PAW double counting   =      3730.90270281    -3740.42126379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366411
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131236 eV

  energy without entropy =      -94.63131236  energy(sigma->0) =      -94.63131236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time    8.6023: real time    8.6243
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.7610: real time   66.9329
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9564
    --------------------------------------------
      LOOP:  cpu time   76.3201: real time   76.5166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5309375E-06  (-0.2735720E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19062041
  -exchange      EXHF   =        88.52779487
  -V(xc)+E(xc)   XCENC  =       114.23089804
  PAW double counting   =      3730.90249739    -3740.42105796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373684
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131183 eV

  energy without entropy =      -94.63131183  energy(sigma->0) =      -94.63131183
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time    8.6021: real time    8.6236
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.6171: real time   66.7941
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9558: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.1819: real time   76.3829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2951761E-06  (-0.2727254E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19077612
  -exchange      EXHF   =        88.52779957
  -V(xc)+E(xc)   XCENC  =       114.23096801
  PAW double counting   =      3730.90273977    -3740.42130074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59365570
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131213 eV

  energy without entropy =      -94.63131213  energy(sigma->0) =      -94.63131213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time    8.6032: real time    8.6247
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7328: real time   66.9102
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.2970: real time   76.4984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2780462E-07  (-0.3128912E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069922
  -exchange      EXHF   =        88.52779722
  -V(xc)+E(xc)   XCENC  =       114.23093299
  PAW double counting   =      3730.90259380    -3740.42115457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369546
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time    8.6022: real time    8.6237
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.9473: real time   67.1197
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9563: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   76.5108: real time   76.7073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1406988E-07  (-0.2853578E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068653
  -exchange      EXHF   =        88.52779694
  -V(xc)+E(xc)   XCENC  =       114.23093844
  PAW double counting   =      3730.90258693    -3740.42114768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371331
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131214 eV

  energy without entropy =      -94.63131214  energy(sigma->0) =      -94.63131214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time    8.6033: real time    8.6249
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.7929: real time   66.9656
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9575
    --------------------------------------------
      LOOP:  cpu time   76.3557: real time   76.5525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9689757E-08  (-0.2496677E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069457
  -exchange      EXHF   =        88.52779717
  -V(xc)+E(xc)   XCENC  =       114.23095636
  PAW double counting   =      3730.90259865    -3740.42115941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372343
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time    8.6031: real time    8.6246
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.9690: real time   67.1428
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9520: real time    0.9545
    --------------------------------------------
      LOOP:  cpu time   76.5304: real time   76.7284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147146E-07  (-0.2710312E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19062114
  -exchange      EXHF   =        88.52779498
  -V(xc)+E(xc)   XCENC  =       114.23090698
  PAW double counting   =      3730.90247313    -3740.42103377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374543
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time    8.5995: real time    8.6210
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.8679: real time   67.0406
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9592: real time    0.9617
    --------------------------------------------
      LOOP:  cpu time   76.4335: real time   76.6302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4498725E-07  (-0.3134493E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19078065
  -exchange      EXHF   =        88.52779962
  -V(xc)+E(xc)   XCENC  =       114.23096349
  PAW double counting   =      3730.90272507    -3740.42128608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59364674
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131221 eV

  energy without entropy =      -94.63131221  energy(sigma->0) =      -94.63131221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time    8.6019: real time    8.6233
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.9858: real time   67.1595
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9567: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   76.5510: real time   76.7488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1120925E-06  (-0.3043178E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068180
  -exchange      EXHF   =        88.52779669
  -V(xc)+E(xc)   XCENC  =       114.23093090
  PAW double counting   =      3730.90258283    -3740.42114352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371027
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131210 eV

  energy without entropy =      -94.63131210  energy(sigma->0) =      -94.63131210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time    8.5952: real time    8.6168
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8285: real time   67.0056
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9906: real time    0.9931
    --------------------------------------------
      LOOP:  cpu time   76.4180: real time   76.6192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3449850E-07  (-0.2540390E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071330
  -exchange      EXHF   =        88.52779774
  -V(xc)+E(xc)   XCENC  =       114.23093932
  PAW double counting   =      3730.90262240    -3740.42118322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368815
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131213 eV

  energy without entropy =      -94.63131213  energy(sigma->0) =      -94.63131213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time    8.5972: real time    8.6191
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.7056: real time   66.8788
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9593
    --------------------------------------------
      LOOP:  cpu time   76.2661: real time   76.4637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5505626E-07  (-0.2627843E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071352
  -exchange      EXHF   =        88.52779771
  -V(xc)+E(xc)   XCENC  =       114.23094619
  PAW double counting   =      3730.90261201    -3740.42117282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369485
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131219 eV

  energy without entropy =      -94.63131219  energy(sigma->0) =      -94.63131219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time    8.6008: real time    8.6226
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.6072: real time   66.7801
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.1687: real time   76.3657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1568651E-07  (-0.2755948E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069620
  -exchange      EXHF   =        88.52779707
  -V(xc)+E(xc)   XCENC  =       114.23093861
  PAW double counting   =      3730.90259555    -3740.42115635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370396
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time    8.6031: real time    8.6246
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.7057: real time   66.8792
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.2689: real time   76.4665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5832453E-07  (-0.3009203E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067542
  -exchange      EXHF   =        88.52779655
  -V(xc)+E(xc)   XCENC  =       114.23092931
  PAW double counting   =      3730.90257893    -3740.42113962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371497
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131214 eV

  energy without entropy =      -94.63131214  energy(sigma->0) =      -94.63131214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time    8.5975: real time    8.6193
    SETDIJ:  cpu time    0.0006: real time    0.0007
    TRIAL :  cpu time   66.7534: real time   66.9260
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9600
    --------------------------------------------
      LOOP:  cpu time   76.3166: real time   76.5136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809030E-07  (-0.3032988E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072812
  -exchange      EXHF   =        88.52779822
  -V(xc)+E(xc)   XCENC  =       114.23096078
  PAW double counting   =      3730.90264183    -3740.42120272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369522
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time    8.6028: real time    8.6243
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.7579: real time   66.9308
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9556: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.3221: real time   76.5190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2017287E-06  (-0.2940505E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065364
  -exchange      EXHF   =        88.52779589
  -V(xc)+E(xc)   XCENC  =       114.23090747
  PAW double counting   =      3730.90253395    -3740.42109470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371401
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131196 eV

  energy without entropy =      -94.63131196  energy(sigma->0) =      -94.63131196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time    8.5990: real time    8.6204
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.7310: real time   66.9038
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9572
    --------------------------------------------
      LOOP:  cpu time   76.2923: real time   76.4888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2656388E-06  (-0.3001174E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19077983
  -exchange      EXHF   =        88.52779967
  -V(xc)+E(xc)   XCENC  =       114.23097668
  PAW double counting   =      3730.90272756    -3740.42128853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366086
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131223 eV

  energy without entropy =      -94.63131223  energy(sigma->0) =      -94.63131223
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time    8.6070: real time    8.6286
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.9180: real time   67.0910
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9551: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.4872: real time   76.6843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1483249E-06  (-0.2433907E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063078
  -exchange      EXHF   =        88.52779523
  -V(xc)+E(xc)   XCENC  =       114.23091186
  PAW double counting   =      3730.90250119    -3740.42106178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374087
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131208 eV

  energy without entropy =      -94.63131208  energy(sigma->0) =      -94.63131208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time    8.5999: real time    8.6215
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.6306: real time   66.8024
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9567
    --------------------------------------------
      LOOP:  cpu time   76.1923: real time   76.3882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8844381E-07  (-0.2393019E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19073607
  -exchange      EXHF   =        88.52779836
  -V(xc)+E(xc)   XCENC  =       114.23094549
  PAW double counting   =      3730.90265700    -3740.42121787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367215
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131217 eV

  energy without entropy =      -94.63131217  energy(sigma->0) =      -94.63131217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time    8.6002: real time    8.6216
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.6759: real time   66.8521
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.2383: real time   76.4384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1477611E-07  (-0.3082705E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071099
  -exchange      EXHF   =        88.52779767
  -V(xc)+E(xc)   XCENC  =       114.23095719
  PAW double counting   =      3730.90263399    -3740.42119480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370832
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131218 eV

  energy without entropy =      -94.63131218  energy(sigma->0) =      -94.63131218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time    8.5961: real time    8.6175
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.6203: real time   66.7923
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9550: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   76.1784: real time   76.3743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7618701E-07  (-0.2998958E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19064098
  -exchange      EXHF   =        88.52779561
  -V(xc)+E(xc)   XCENC  =       114.23091072
  PAW double counting   =      3730.90251059    -3740.42107129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372983
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131210 eV

  energy without entropy =      -94.63131210  energy(sigma->0) =      -94.63131210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time    8.5986: real time    8.6201
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.8851: real time   67.0576
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.4474: real time   76.6436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1807939E-06  (-0.2940801E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19078568
  -exchange      EXHF   =        88.52779974
  -V(xc)+E(xc)   XCENC  =       114.23096846
  PAW double counting   =      3730.90272237    -3740.42128340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59364685
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131229 eV

  energy without entropy =      -94.63131229  energy(sigma->0) =      -94.63131229
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time    8.5938: real time    8.6157
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.8366: real time   67.0105
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   76.3931: real time   76.5915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1310491E-06  (-0.2393504E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19061237
  -exchange      EXHF   =        88.52779477
  -V(xc)+E(xc)   XCENC  =       114.23091785
  PAW double counting   =      3730.90247437    -3740.42103493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59376492
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time    8.6010: real time    8.6223
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.8764: real time   67.0532
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9557
    --------------------------------------------
      LOOP:  cpu time   76.4360: real time   76.6366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1763660E-06  (-0.2618417E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071329
  -exchange      EXHF   =        88.52779778
  -V(xc)+E(xc)   XCENC  =       114.23096155
  PAW double counting   =      3730.90261291    -3740.42117377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371058
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131233 eV

  energy without entropy =      -94.63131233  energy(sigma->0) =      -94.63131233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time    8.5996: real time    8.6212
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.6276: real time   66.8005
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9559
    --------------------------------------------
      LOOP:  cpu time   76.1881: real time   76.3851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2510169E-06  (-0.2829646E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065581
  -exchange      EXHF   =        88.52779582
  -V(xc)+E(xc)   XCENC  =       114.23091253
  PAW double counting   =      3730.90254049    -3740.42110112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371707
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131208 eV

  energy without entropy =      -94.63131208  energy(sigma->0) =      -94.63131208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time    8.5954: real time    8.6169
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.7350: real time   66.9080
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9514: real time    0.9539
    --------------------------------------------
      LOOP:  cpu time   76.2876: real time   76.4847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7707013E-07  (-0.2658532E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19074534
  -exchange      EXHF   =        88.52779862
  -V(xc)+E(xc)   XCENC  =       114.23096208
  PAW double counting   =      3730.90266860    -3740.42122949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367970
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time    8.5939: real time    8.6155
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6936: real time   66.8666
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.2487: real time   76.4457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7500694E-07  (-0.1971686E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066496
  -exchange      EXHF   =        88.52779641
  -V(xc)+E(xc)   XCENC  =       114.23092866
  PAW double counting   =      3730.90253697    -3740.42109770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372454
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131208 eV

  energy without entropy =      -94.63131208  energy(sigma->0) =      -94.63131208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time    8.5915: real time    8.6132
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.6352: real time   66.8120
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9525: real time    0.9548
    --------------------------------------------
      LOOP:  cpu time   76.1842: real time   76.3850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7184872E-07  (-0.2009086E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069815
  -exchange      EXHF   =        88.52779729
  -V(xc)+E(xc)   XCENC  =       114.23094661
  PAW double counting   =      3730.90258297    -3740.42114379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371017
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time    8.5954: real time    8.6170
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.5277: real time   66.7008
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9555: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time   76.0867: real time   76.2838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8850975E-07  (-0.2195987E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068701
  -exchange      EXHF   =        88.52779682
  -V(xc)+E(xc)   XCENC  =       114.23093628
  PAW double counting   =      3730.90258169    -3740.42114238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371072
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131224 eV

  energy without entropy =      -94.63131224  energy(sigma->0) =      -94.63131224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time    8.6005: real time    8.6223
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.6988: real time   66.8735
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9548
    --------------------------------------------
      LOOP:  cpu time   76.2568: real time   76.4558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4839148E-07  (-0.2282990E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068586
  -exchange      EXHF   =        88.52779696
  -V(xc)+E(xc)   XCENC  =       114.23093328
  PAW double counting   =      3730.90257409    -3740.42113486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370887
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131219 eV

  energy without entropy =      -94.63131219  energy(sigma->0) =      -94.63131219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time    8.5957: real time    8.6173
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.5627: real time   66.7392
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.1204: real time   76.3210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1254830E-07  (-0.2383693E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072178
  -exchange      EXHF   =        88.52779797
  -V(xc)+E(xc)   XCENC  =       114.23096481
  PAW double counting   =      3730.90263465    -3740.42119547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370545
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131218 eV

  energy without entropy =      -94.63131218  energy(sigma->0) =      -94.63131218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time    8.5907: real time    8.6125
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.6163: real time   66.7888
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.1685: real time   76.3654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1370836E-06  (-0.2303129E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063160
  -exchange      EXHF   =        88.52779525
  -V(xc)+E(xc)   XCENC  =       114.23089837
  PAW double counting   =      3730.90249597    -3740.42105656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372655
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131204 eV

  energy without entropy =      -94.63131204  energy(sigma->0) =      -94.63131204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time    8.5948: real time    8.6164
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.8048: real time   66.9770
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9572
    --------------------------------------------
      LOOP:  cpu time   76.3610: real time   76.5571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2763327E-06  (-0.2289043E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19078258
  -exchange      EXHF   =        88.52779982
  -V(xc)+E(xc)   XCENC  =       114.23098804
  PAW double counting   =      3730.90272373    -3740.42128474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59366967
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131232 eV

  energy without entropy =      -94.63131232  energy(sigma->0) =      -94.63131232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time    8.5957: real time    8.6176
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.9209: real time   67.0939
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9529: real time    0.9552
    --------------------------------------------
      LOOP:  cpu time   76.4740: real time   76.6712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2060956E-06  (-0.2137738E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19061582
  -exchange      EXHF   =        88.52779480
  -V(xc)+E(xc)   XCENC  =       114.23088951
  PAW double counting   =      3730.90245775    -3740.42101832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373311
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131211 eV

  energy without entropy =      -94.63131211  energy(sigma->0) =      -94.63131211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time    8.5973: real time    8.6190
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.6806: real time   66.8533
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.2382: real time   76.4351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1898002E-06  (-0.2182552E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19077021
  -exchange      EXHF   =        88.52779944
  -V(xc)+E(xc)   XCENC  =       114.23099072
  PAW double counting   =      3730.90270385    -3740.42126478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368440
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131230 eV

  energy without entropy =      -94.63131230  energy(sigma->0) =      -94.63131230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time    8.5909: real time    8.6125
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.7894: real time   66.9615
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.3391: real time   76.5352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2458114E-06  (-0.2266925E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19060171
  -exchange      EXHF   =        88.52779440
  -V(xc)+E(xc)   XCENC  =       114.23089196
  PAW double counting   =      3730.90244245    -3740.42100304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374919
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131206 eV

  energy without entropy =      -94.63131206  energy(sigma->0) =      -94.63131206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time    8.5902: real time    8.6116
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.9239: real time   67.0970
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9522: real time    0.9546
    --------------------------------------------
      LOOP:  cpu time   76.4738: real time   76.6708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2413653E-06  (-0.2138315E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19075654
  -exchange      EXHF   =        88.52779899
  -V(xc)+E(xc)   XCENC  =       114.23096830
  PAW double counting   =      3730.90268386    -3740.42124480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367518
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131230 eV

  energy without entropy =      -94.63131230  energy(sigma->0) =      -94.63131230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time    8.5918: real time    8.6133
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.6082: real time   66.7802
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   76.1596: real time   76.3556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1675771E-06  (-0.2299561E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066650
  -exchange      EXHF   =        88.52779639
  -V(xc)+E(xc)   XCENC  =       114.23092696
  PAW double counting   =      3730.90255155    -3740.42111223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372137
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131213 eV

  energy without entropy =      -94.63131213  energy(sigma->0) =      -94.63131213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time    8.5912: real time    8.6126
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.6232: real time   66.7953
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   76.1764: real time   76.3729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9186851E-07  (-0.1912210E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070931
  -exchange      EXHF   =        88.52779756
  -V(xc)+E(xc)   XCENC  =       114.23093155
  PAW double counting   =      3730.90261386    -3740.42117464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368432
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131222 eV

  energy without entropy =      -94.63131222  energy(sigma->0) =      -94.63131222
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time    8.5932: real time    8.6149
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.6696: real time   66.8446
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.2233: real time   76.4224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5840775E-07  (-0.1848650E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19075531
  -exchange      EXHF   =        88.52779891
  -V(xc)+E(xc)   XCENC  =       114.23096787
  PAW double counting   =      3730.90268801    -3740.42124890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367593
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131228 eV

  energy without entropy =      -94.63131228  energy(sigma->0) =      -94.63131228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time    8.5931: real time    8.6149
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.5488: real time   66.7217
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.1021: real time   76.2991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1390540E-06  (-0.2433034E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19064113
  -exchange      EXHF   =        88.52779557
  -V(xc)+E(xc)   XCENC  =       114.23092147
  PAW double counting   =      3730.90250679    -3740.42106745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374047
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131214 eV

  energy without entropy =      -94.63131214  energy(sigma->0) =      -94.63131214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time    8.5968: real time    8.6185
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.6987: real time   66.8720
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.2569: real time   76.4544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3686637E-07  (-0.2321612E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069995
  -exchange      EXHF   =        88.52779728
  -V(xc)+E(xc)   XCENC  =       114.23094123
  PAW double counting   =      3730.90258732    -3740.42114814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370299
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131218 eV

  energy without entropy =      -94.63131218  energy(sigma->0) =      -94.63131218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time    8.5908: real time    8.6125
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.7333: real time   66.9070
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9532: real time    0.9557
    --------------------------------------------
      LOOP:  cpu time   76.2846: real time   76.4825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7058225E-07  (-0.2042898E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067944
  -exchange      EXHF   =        88.52779674
  -V(xc)+E(xc)   XCENC  =       114.23094556
  PAW double counting   =      3730.90257545    -3740.42113617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372733
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131211 eV

  energy without entropy =      -94.63131211  energy(sigma->0) =      -94.63131211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time    8.5966: real time    8.6182
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.7784: real time   66.9506
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9566
    --------------------------------------------
      LOOP:  cpu time   76.3382: real time   76.5344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8765210E-07  (-0.1894798E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068083
  -exchange      EXHF   =        88.52779677
  -V(xc)+E(xc)   XCENC  =       114.23093808
  PAW double counting   =      3730.90255686    -3740.42111765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371852
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time    8.5959: real time    8.6178
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.8763: real time   67.0482
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9526: real time    0.9549
    --------------------------------------------
      LOOP:  cpu time   76.4314: real time   76.6275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3294963E-07  (-0.1880643E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068436
  -exchange      EXHF   =        88.52779680
  -V(xc)+E(xc)   XCENC  =       114.23093115
  PAW double counting   =      3730.90257625    -3740.42113700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370808
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time    8.5949: real time    8.6166
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.5609: real time   66.7346
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9544: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.1172: real time   76.3148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9300902E-07  (-0.2220364E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072951
  -exchange      EXHF   =        88.52779813
  -V(xc)+E(xc)   XCENC  =       114.23095054
  PAW double counting   =      3730.90263510    -3740.42119593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368368
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131226 eV

  energy without entropy =      -94.63131226  energy(sigma->0) =      -94.63131226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time    8.5921: real time    8.6136
    SETDIJ:  cpu time    0.0036: real time    0.0037
    TRIAL :  cpu time   66.7557: real time   66.9385
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9516: real time    0.9541
    --------------------------------------------
      LOOP:  cpu time   76.3085: real time   76.5154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3055720E-07  (-0.2098403E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069134
  -exchange      EXHF   =        88.52779709
  -V(xc)+E(xc)   XCENC  =       114.23094451
  PAW double counting   =      3730.90258373    -3740.42114447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371483
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131223 eV

  energy without entropy =      -94.63131223  energy(sigma->0) =      -94.63131223
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time    8.5965: real time    8.6196
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.7891: real time   66.9682
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9518: real time    0.9543
    --------------------------------------------
      LOOP:  cpu time   76.3479: real time   76.5525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7810286E-07  (-0.1689805E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066031
  -exchange      EXHF   =        88.52779615
  -V(xc)+E(xc)   XCENC  =       114.23092687
  PAW double counting   =      3730.90253041    -3740.42109112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372724
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time    8.5867: real time    8.6089
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   66.6544: real time   66.8729
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.2047: real time   76.4479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6270966E-07  (-0.2087222E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071579
  -exchange      EXHF   =        88.52779776
  -V(xc)+E(xc)   XCENC  =       114.23095929
  PAW double counting   =      3730.90261108    -3740.42117195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370568
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131221 eV

  energy without entropy =      -94.63131221  energy(sigma->0) =      -94.63131221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time    8.5943: real time    8.6163
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.7960: real time   66.9675
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9532: real time    0.9557
    --------------------------------------------
      LOOP:  cpu time   76.3513: real time   76.5471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7788731E-07  (-0.1870399E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19064692
  -exchange      EXHF   =        88.52779568
  -V(xc)+E(xc)   XCENC  =       114.23090757
  PAW double counting   =      3730.90252335    -3740.42108399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372090
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131213 eV

  energy without entropy =      -94.63131213  energy(sigma->0) =      -94.63131213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time    8.5849: real time    8.6068
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   66.7194: real time   66.8917
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9556
    --------------------------------------------
      LOOP:  cpu time   76.2666: real time   76.4631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1628441E-06  (-0.2080942E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19076515
  -exchange      EXHF   =        88.52779927
  -V(xc)+E(xc)   XCENC  =       114.23097181
  PAW double counting   =      3730.90268696    -3740.42124796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367031
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131230 eV

  energy without entropy =      -94.63131230  energy(sigma->0) =      -94.63131230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time    8.5967: real time    8.6188
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6690: real time   66.8414
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9616: real time    0.9641
    --------------------------------------------
      LOOP:  cpu time   76.2329: real time   76.4299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1643157E-06  (-0.1867705E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065008
  -exchange      EXHF   =        88.52779585
  -V(xc)+E(xc)   XCENC  =       114.23091011
  PAW double counting   =      3730.90251842    -3740.42107910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372041
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131213 eV

  energy without entropy =      -94.63131213  energy(sigma->0) =      -94.63131213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time    8.5956: real time    8.6176
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.8141: real time   66.9865
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9532: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.3679: real time   76.5656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1465819E-06  (-0.2220837E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19075695
  -exchange      EXHF   =        88.52779895
  -V(xc)+E(xc)   XCENC  =       114.23097330
  PAW double counting   =      3730.90268292    -3740.42124382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367976
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131228 eV

  energy without entropy =      -94.63131228  energy(sigma->0) =      -94.63131228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time    8.5917: real time    8.6133
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.5591: real time   66.7318
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.1123: real time   76.3091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1917356E-06  (-0.2028486E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063545
  -exchange      EXHF   =        88.52779540
  -V(xc)+E(xc)   XCENC  =       114.23091793
  PAW double counting   =      3730.90250428    -3740.42106489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374243
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131209 eV

  energy without entropy =      -94.63131209  energy(sigma->0) =      -94.63131209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time    8.5891: real time    8.6108
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.7449: real time   66.9181
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.2949: real time   76.4923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7980907E-07  (-0.1867893E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068262
  -exchange      EXHF   =        88.52779698
  -V(xc)+E(xc)   XCENC  =       114.23093970
  PAW double counting   =      3730.90256575    -3740.42112653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371852
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131217 eV

  energy without entropy =      -94.63131217  energy(sigma->0) =      -94.63131217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time    8.5897: real time    8.6117
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8157: real time   66.9873
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9525: real time    0.9548
    --------------------------------------------
      LOOP:  cpu time   76.3639: real time   76.5599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9446740E-07  (-0.1741057E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072144
  -exchange      EXHF   =        88.52779793
  -V(xc)+E(xc)   XCENC  =       114.23095890
  PAW double counting   =      3730.90261410    -3740.42117494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369988
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131226 eV

  energy without entropy =      -94.63131226  energy(sigma->0) =      -94.63131226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time    8.5936: real time    8.6152
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6051: real time   66.7769
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.1610: real time   76.3568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1413596E-06  (-0.1987773E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19064739
  -exchange      EXHF   =        88.52779566
  -V(xc)+E(xc)   XCENC  =       114.23091574
  PAW double counting   =      3730.90251061    -3740.42107125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372857
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131212 eV

  energy without entropy =      -94.63131212  energy(sigma->0) =      -94.63131212
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time    8.5959: real time    8.6175
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.7820: real time   66.9548
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9533: real time    0.9558
    --------------------------------------------
      LOOP:  cpu time   76.3352: real time   76.5320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1396420E-06  (-0.1916815E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071448
  -exchange      EXHF   =        88.52779777
  -V(xc)+E(xc)   XCENC  =       114.23095264
  PAW double counting   =      3730.90262174    -3740.42118257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370043
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131226 eV

  energy without entropy =      -94.63131226  energy(sigma->0) =      -94.63131226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time    8.5885: real time    8.6100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.6549: real time   66.8277
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9534: real time    0.9559
    --------------------------------------------
      LOOP:  cpu time   76.2026: real time   76.3993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6137134E-07  (-0.2052683E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070542
  -exchange      EXHF   =        88.52779743
  -V(xc)+E(xc)   XCENC  =       114.23094807
  PAW double counting   =      3730.90260029    -3740.42116111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370453
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time    8.5922: real time    8.6137
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.7740: real time   66.9479
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9523: real time    0.9548
    --------------------------------------------
      LOOP:  cpu time   76.3267: real time   76.5246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3017658E-07  (-0.2162836E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066583
  -exchange      EXHF   =        88.52779623
  -V(xc)+E(xc)   XCENC  =       114.23094303
  PAW double counting   =      3730.90253527    -3740.42109596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373799
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131217 eV

  energy without entropy =      -94.63131217  energy(sigma->0) =      -94.63131217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time    8.5903: real time    8.6120
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   66.5927: real time   66.7651
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.1443: real time   76.3409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6881919E-07  (-0.1738256E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063397
  -exchange      EXHF   =        88.52779534
  -V(xc)+E(xc)   XCENC  =       114.23091332
  PAW double counting   =      3730.90248551    -3740.42104616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373923
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131210 eV

  energy without entropy =      -94.63131210  energy(sigma->0) =      -94.63131210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time    8.5904: real time    8.6121
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.6250: real time   66.7976
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9901: real time    0.9927
    --------------------------------------------
      LOOP:  cpu time   76.2119: real time   76.4087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1720814E-06  (-0.1713469E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19074205
  -exchange      EXHF   =        88.52779855
  -V(xc)+E(xc)   XCENC  =       114.23096621
  PAW double counting   =      3730.90265341    -3740.42121426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59368720
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131227 eV

  energy without entropy =      -94.63131227  energy(sigma->0) =      -94.63131227
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time    8.5930: real time    8.6147
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.7005: real time   66.8745
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.2580: real time   76.4560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1283693E-06  (-0.1933695E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066498
  -exchange      EXHF   =        88.52779629
  -V(xc)+E(xc)   XCENC  =       114.23092934
  PAW double counting   =      3730.90252832    -3740.42108905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372514
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131214 eV

  energy without entropy =      -94.63131214  energy(sigma->0) =      -94.63131214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time    8.5984: real time    8.6202
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.7534: real time   66.9266
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9580
    --------------------------------------------
      LOOP:  cpu time   76.3158: real time   76.5134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4941512E-07  (-0.2033888E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069004
  -exchange      EXHF   =        88.52779701
  -V(xc)+E(xc)   XCENC  =       114.23093604
  PAW double counting   =      3730.90257234    -3740.42113314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370748
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131219 eV

  energy without entropy =      -94.63131219  energy(sigma->0) =      -94.63131219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time    8.5888: real time    8.6103
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.7347: real time   66.9085
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   76.2823: real time   76.4801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1167155E-07  (-0.1678092E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071567
  -exchange      EXHF   =        88.52779774
  -V(xc)+E(xc)   XCENC  =       114.23095469
  PAW double counting   =      3730.90261859    -3740.42117942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370122
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time    8.5956: real time    8.6172
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.7295: real time   66.9027
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9542: real time    0.9568
    --------------------------------------------
      LOOP:  cpu time   76.2861: real time   76.4834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9075939E-07  (-0.1504510E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065717
  -exchange      EXHF   =        88.52779606
  -V(xc)+E(xc)   XCENC  =       114.23091868
  PAW double counting   =      3730.90252491    -3740.42108560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372207
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131211 eV

  energy without entropy =      -94.63131211  energy(sigma->0) =      -94.63131211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time    8.6047: real time    8.6266
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.7461: real time   66.9213
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9530: real time    0.9555
    --------------------------------------------
      LOOP:  cpu time   76.3097: real time   76.5092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1075664E-06  (-0.1986789E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072617
  -exchange      EXHF   =        88.52779816
  -V(xc)+E(xc)   XCENC  =       114.23097124
  PAW double counting   =      3730.90262815    -3740.42118906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370763
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131222 eV

  energy without entropy =      -94.63131222  energy(sigma->0) =      -94.63131222
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time    8.5979: real time    8.6199
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.5825: real time   66.7554
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9538: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.1426: real time   76.3401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1663720E-06  (-0.1787116E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19062199
  -exchange      EXHF   =        88.52779504
  -V(xc)+E(xc)   XCENC  =       114.23090636
  PAW double counting   =      3730.90247494    -3740.42103552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59374396
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131205 eV

  energy without entropy =      -94.63131205  energy(sigma->0) =      -94.63131205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time    8.5972: real time    8.6189
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.6547: real time   66.8272
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9576
    --------------------------------------------
      LOOP:  cpu time   76.2133: real time   76.4099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1893982E-06  (-0.1837509E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072479
  -exchange      EXHF   =        88.52779809
  -V(xc)+E(xc)   XCENC  =       114.23096210
  PAW double counting   =      3730.90263188    -3740.42119273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369988
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131224 eV

  energy without entropy =      -94.63131224  energy(sigma->0) =      -94.63131224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time    8.6033: real time    8.6249
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.6861: real time   66.8604
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.2492: real time   76.4474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1156450E-06  (-0.1970522E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066891
  -exchange      EXHF   =        88.52779640
  -V(xc)+E(xc)   XCENC  =       114.23092599
  PAW double counting   =      3730.90254020    -3740.42110091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371797
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131213 eV

  energy without entropy =      -94.63131213  energy(sigma->0) =      -94.63131213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time    8.5950: real time    8.6166
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.7049: real time   66.8789
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.2601: real time   76.4582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5573656E-07  (-0.1784602E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070435
  -exchange      EXHF   =        88.52779748
  -V(xc)+E(xc)   XCENC  =       114.23095009
  PAW double counting   =      3730.90258821    -3740.42114902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370766
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131218 eV

  energy without entropy =      -94.63131218  energy(sigma->0) =      -94.63131218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time    8.5976: real time    8.6193
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.7728: real time   66.9454
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9521: real time    0.9547
    --------------------------------------------
      LOOP:  cpu time   76.3296: real time   76.5265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1964872E-07  (-0.1583277E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068499
  -exchange      EXHF   =        88.52779679
  -V(xc)+E(xc)   XCENC  =       114.23092604
  PAW double counting   =      3730.90257675    -3740.42113750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370238
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time    8.5899: real time    8.6116
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.6394: real time   66.8118
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9532: real time    0.9557
    --------------------------------------------
      LOOP:  cpu time   76.1905: real time   76.3870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5595848E-07  (-0.1719435E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072206
  -exchange      EXHF   =        88.52779798
  -V(xc)+E(xc)   XCENC  =       114.23095860
  PAW double counting   =      3730.90262243    -3740.42118327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369903
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131226 eV

  energy without entropy =      -94.63131226  energy(sigma->0) =      -94.63131226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time    8.5962: real time    8.6178
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.6344: real time   66.8072
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9547: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.1916: real time   76.3886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9957648E-07  (-0.1721405E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066797
  -exchange      EXHF   =        88.52779636
  -V(xc)+E(xc)   XCENC  =       114.23093275
  PAW double counting   =      3730.90253967    -3740.42110037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372569
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131216 eV

  energy without entropy =      -94.63131216  energy(sigma->0) =      -94.63131216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time    8.5891: real time    8.6106
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.6209: real time   66.7962
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9572
    --------------------------------------------
      LOOP:  cpu time   76.1728: real time   76.3721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8764800E-08  (-0.1731673E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066544
  -exchange      EXHF   =        88.52779636
  -V(xc)+E(xc)   XCENC  =       114.23093175
  PAW double counting   =      3730.90253825    -3740.42109893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372722
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time    8.5944: real time    8.6161
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.5524: real time   66.7250
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.1072: real time   76.3040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2676688E-07  (-0.1522726E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070889
  -exchange      EXHF   =        88.52779755
  -V(xc)+E(xc)   XCENC  =       114.23095947
  PAW double counting   =      3730.90260966    -3740.42117049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371256
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131218 eV

  energy without entropy =      -94.63131218  energy(sigma->0) =      -94.63131218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time    8.5955: real time    8.6171
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.6323: real time   66.8096
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0866: real time    1.0896
    --------------------------------------------
      LOOP:  cpu time   76.3236: real time   76.5257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6263826E-07  (-0.1479667E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065064
  -exchange      EXHF   =        88.52779583
  -V(xc)+E(xc)   XCENC  =       114.23092044
  PAW double counting   =      3730.90250668    -3740.42106736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373013
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131211 eV

  energy without entropy =      -94.63131211  energy(sigma->0) =      -94.63131211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time    8.5979: real time    8.6197
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.7889: real time   66.9622
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.3502: real time   76.5477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8046118E-07  (-0.1511901E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070045
  -exchange      EXHF   =        88.52779736
  -V(xc)+E(xc)   XCENC  =       114.23094370
  PAW double counting   =      3730.90257959    -3740.42114040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370508
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time    8.5974: real time    8.6190
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.6948: real time   66.8672
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.2552: real time   76.4517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5520315E-07  (-0.1546625E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071548
  -exchange      EXHF   =        88.52779777
  -V(xc)+E(xc)   XCENC  =       114.23095421
  PAW double counting   =      3730.90261510    -3740.42117596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370097
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131225 eV

  energy without entropy =      -94.63131225  energy(sigma->0) =      -94.63131225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time    8.5947: real time    8.6161
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.6431: real time   66.8150
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9554: real time    0.9579
    --------------------------------------------
      LOOP:  cpu time   76.2000: real time   76.3958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8439201E-07  (-0.1644213E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066395
  -exchange      EXHF   =        88.52779622
  -V(xc)+E(xc)   XCENC  =       114.23093763
  PAW double counting   =      3730.90252601    -3740.42108674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373442
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131217 eV

  energy without entropy =      -94.63131217  energy(sigma->0) =      -94.63131217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time    8.5937: real time    8.6152
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   66.7601: real time   66.9405
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9582
    --------------------------------------------
      LOOP:  cpu time   76.3186: real time   76.5232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1196113E-06  (-0.1538521E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19064397
  -exchange      EXHF   =        88.52779565
  -V(xc)+E(xc)   XCENC  =       114.23091004
  PAW double counting   =      3730.90250488    -3740.42106550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372622
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131205 eV

  energy without entropy =      -94.63131205  energy(sigma->0) =      -94.63131205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time    8.5952: real time    8.6169
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.7747: real time   66.9472
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9559
    --------------------------------------------
      LOOP:  cpu time   76.3319: real time   76.5284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2547940E-06  (-0.1363830E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19075920
  -exchange      EXHF   =        88.52779913
  -V(xc)+E(xc)   XCENC  =       114.23097361
  PAW double counting   =      3730.90268170    -3740.42124263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59367800
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131230 eV

  energy without entropy =      -94.63131230  energy(sigma->0) =      -94.63131230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time    8.5965: real time    8.6181
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.5859: real time   66.7580
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9567
    --------------------------------------------
      LOOP:  cpu time   76.1449: real time   76.3410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1169142E-06  (-0.1358599E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067569
  -exchange      EXHF   =        88.52779655
  -V(xc)+E(xc)   XCENC  =       114.23093141
  PAW double counting   =      3730.90255223    -3740.42111299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371677
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131218 eV

  energy without entropy =      -94.63131218  energy(sigma->0) =      -94.63131218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time    8.5947: real time    8.6162
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.6709: real time   66.8445
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9561: real time    0.9586
    --------------------------------------------
      LOOP:  cpu time   76.2303: real time   76.4280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8855704E-07  (-0.1245425E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067389
  -exchange      EXHF   =        88.52779650
  -V(xc)+E(xc)   XCENC  =       114.23092999
  PAW double counting   =      3730.90255247    -3740.42111319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371707
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131210 eV

  energy without entropy =      -94.63131210  energy(sigma->0) =      -94.63131210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time    8.5954: real time    8.6167
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.6471: real time   66.8203
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9546: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.2032: real time   76.4001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1419680E-06  (-0.1283235E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070557
  -exchange      EXHF   =        88.52779754
  -V(xc)+E(xc)   XCENC  =       114.23095194
  PAW double counting   =      3730.90259895    -3740.42115976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370841
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131224 eV

  energy without entropy =      -94.63131224  energy(sigma->0) =      -94.63131224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time    8.5981: real time    8.6196
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.7629: real time   66.9706
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9543: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   76.3216: real time   76.5534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3003652E-07  (-0.1487637E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068986
  -exchange      EXHF   =        88.52779695
  -V(xc)+E(xc)   XCENC  =       114.23094867
  PAW double counting   =      3730.90257224    -3740.42113298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372031
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131221 eV

  energy without entropy =      -94.63131221  energy(sigma->0) =      -94.63131221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time    8.5939: real time    8.6173
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.7626: real time   66.9670
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9524: real time    0.9551
    --------------------------------------------
      LOOP:  cpu time   76.3153: real time   76.5458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1176718E-06  (-0.1485935E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19064135
  -exchange      EXHF   =        88.52779559
  -V(xc)+E(xc)   XCENC  =       114.23091474
  PAW double counting   =      3730.90250085    -3740.42106149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373351
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131209 eV

  energy without entropy =      -94.63131209  energy(sigma->0) =      -94.63131209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time    8.5929: real time    8.6165
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   66.8212: real time   67.0284
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9507: real time    0.9529
    --------------------------------------------
      LOOP:  cpu time   76.3733: real time   76.6063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224225E-06  (-0.1400166E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19071492
  -exchange      EXHF   =        88.52779781
  -V(xc)+E(xc)   XCENC  =       114.23096097
  PAW double counting   =      3730.90261185    -3740.42117266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370834
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131221 eV

  energy without entropy =      -94.63131221  energy(sigma->0) =      -94.63131221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time    8.5954: real time    8.6198
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   66.5921: real time   66.7659
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.1518: real time   76.3525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3031846E-07  (-0.1486440E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067460
  -exchange      EXHF   =        88.52779655
  -V(xc)+E(xc)   XCENC  =       114.23094614
  PAW double counting   =      3730.90254248    -3740.42110322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373261
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131218 eV

  energy without entropy =      -94.63131218  energy(sigma->0) =      -94.63131218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time    8.5983: real time    8.6197
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.6133: real time   66.7888
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9560: real time    0.9585
    --------------------------------------------
      LOOP:  cpu time   76.1744: real time   76.3738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7582457E-07  (-0.1271410E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19063870
  -exchange      EXHF   =        88.52779547
  -V(xc)+E(xc)   XCENC  =       114.23089623
  PAW double counting   =      3730.90249594    -3740.42105656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371757
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131211 eV

  energy without entropy =      -94.63131211  energy(sigma->0) =      -94.63131211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time    8.5964: real time    8.6182
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.7709: real time   66.9433
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9537: real time    0.9562
    --------------------------------------------
      LOOP:  cpu time   76.3261: real time   76.5228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2150919E-06  (-0.1302445E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19077163
  -exchange      EXHF   =        88.52779952
  -V(xc)+E(xc)   XCENC  =       114.23100499
  PAW double counting   =      3730.90269547    -3740.42125645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369730
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131232 eV

  energy without entropy =      -94.63131232  energy(sigma->0) =      -94.63131232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time    8.6063: real time    8.6280
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.6907: real time   66.8962
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9565: real time    0.9589
    --------------------------------------------
      LOOP:  cpu time   76.2593: real time   76.4889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2607335E-06  (-0.1385839E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19059969
  -exchange      EXHF   =        88.52779431
  -V(xc)+E(xc)   XCENC  =       114.23088002
  PAW double counting   =      3730.90243226    -3740.42099276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373928
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131206 eV

  energy without entropy =      -94.63131206  energy(sigma->0) =      -94.63131206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time    8.5987: real time    8.6203
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.6265: real time   66.7986
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9577
    --------------------------------------------
      LOOP:  cpu time   76.1861: real time   76.3823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2141642E-06  (-0.1421886E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19073229
  -exchange      EXHF   =        88.52779828
  -V(xc)+E(xc)   XCENC  =       114.23096766
  PAW double counting   =      3730.90263705    -3740.42119793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369811
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131228 eV

  energy without entropy =      -94.63131228  energy(sigma->0) =      -94.63131228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time    8.6017: real time    8.6233
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   66.9037: real time   67.0761
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9529: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   76.4634: real time   76.6598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7123663E-07  (-0.1378824E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069129
  -exchange      EXHF   =        88.52779706
  -V(xc)+E(xc)   XCENC  =       114.23095134
  PAW double counting   =      3730.90256755    -3740.42112830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372164
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time    8.6004: real time    8.6218
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.8048: real time   66.9781
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9545: real time    0.9569
    --------------------------------------------
      LOOP:  cpu time   76.3681: real time   76.5654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1166468E-06  (-0.1392594E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19062822
  -exchange      EXHF   =        88.52779520
  -V(xc)+E(xc)   XCENC  =       114.23090341
  PAW double counting   =      3730.90247587    -3740.42103648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373494
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131209 eV

  energy without entropy =      -94.63131209  energy(sigma->0) =      -94.63131209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time    8.6075: real time    8.6291
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.7615: real time   66.9874
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.3306: real time   76.5805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2007855E-06  (-0.1419167E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19074082
  -exchange      EXHF   =        88.52779859
  -V(xc)+E(xc)   XCENC  =       114.23097439
  PAW double counting   =      3730.90264695    -3740.42120785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59369662
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131229 eV

  energy without entropy =      -94.63131229  energy(sigma->0) =      -94.63131229
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time    8.6006: real time    8.6223
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.7380: real time   66.9106
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9570: real time    0.9596
    --------------------------------------------
      LOOP:  cpu time   76.3054: real time   76.5024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1529320E-06  (-0.1195352E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065992
  -exchange      EXHF   =        88.52779614
  -V(xc)+E(xc)   XCENC  =       114.23092455
  PAW double counting   =      3730.90252512    -3740.42108579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372532
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131214 eV

  energy without entropy =      -94.63131214  energy(sigma->0) =      -94.63131214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time    8.5994: real time    8.6210
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.6832: real time   66.8570
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9540: real time    0.9563
    --------------------------------------------
      LOOP:  cpu time   76.2434: real time   76.4410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5955235E-07  (-0.1106034E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068369
  -exchange      EXHF   =        88.52779686
  -V(xc)+E(xc)   XCENC  =       114.23093099
  PAW double counting   =      3730.90256400    -3740.42112474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370869
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131219 eV

  energy without entropy =      -94.63131219  energy(sigma->0) =      -94.63131219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time    8.6045: real time    8.6267
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.8399: real time   67.0127
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9536: real time    0.9561
    --------------------------------------------
      LOOP:  cpu time   76.4072: real time   76.6046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5020229E-07  (-0.1322171E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19072625
  -exchange      EXHF   =        88.52779809
  -V(xc)+E(xc)   XCENC  =       114.23096745
  PAW double counting   =      3730.90263193    -3740.42119278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59370377
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131224 eV

  energy without entropy =      -94.63131224  energy(sigma->0) =      -94.63131224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time    8.6054: real time    8.6275
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.6858: real time   66.8569
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9566: real time    0.9591
    --------------------------------------------
      LOOP:  cpu time   76.2554: real time   76.4510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9082487E-07  (-0.1360797E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065396
  -exchange      EXHF   =        88.52779587
  -V(xc)+E(xc)   XCENC  =       114.23091886
  PAW double counting   =      3730.90251883    -3740.42107947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372536
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time    8.6009: real time    8.6228
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.7034: real time   66.8753
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9539: real time    0.9565
    --------------------------------------------
      LOOP:  cpu time   76.2662: real time   76.4625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1913850E-07  (-0.1273828E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067903
  -exchange      EXHF   =        88.52779673
  -V(xc)+E(xc)   XCENC  =       114.23095395
  PAW double counting   =      3730.90255444    -3740.42111517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373617
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131217 eV

  energy without entropy =      -94.63131217  energy(sigma->0) =      -94.63131217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time    8.6048: real time    8.6267
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.6829: real time   66.8538
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9580: real time    0.9605
    --------------------------------------------
      LOOP:  cpu time   76.2533: real time   76.4485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1870194E-07  (-0.1080574E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065664
  -exchange      EXHF   =        88.52779604
  -V(xc)+E(xc)   XCENC  =       114.23092488
  PAW double counting   =      3730.90251565    -3740.42107635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372882
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time    8.6061: real time    8.6286
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.6763: real time   66.8478
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9548: real time    0.9571
    --------------------------------------------
      LOOP:  cpu time   76.2437: real time   76.4400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4055755E-07  (-0.1069708E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069765
  -exchange      EXHF   =        88.52779727
  -V(xc)+E(xc)   XCENC  =       114.23095844
  PAW double counting   =      3730.90258005    -3740.42114082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372255
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131219 eV

  energy without entropy =      -94.63131219  energy(sigma->0) =      -94.63131219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time    8.6101: real time    8.6323
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.6426: real time   66.8572
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9511: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.2127: real time   76.4564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4420008E-07  (-0.1010935E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065962
  -exchange      EXHF   =        88.52779612
  -V(xc)+E(xc)   XCENC  =       114.23092483
  PAW double counting   =      3730.90252187    -3740.42108260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372583
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time    8.5748: real time    8.6207
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.7429: real time   66.9492
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9525: real time    0.9550
    --------------------------------------------
      LOOP:  cpu time   76.2764: real time   76.5309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5127549E-07  (-0.1062891E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068502
  -exchange      EXHF   =        88.52779687
  -V(xc)+E(xc)   XCENC  =       114.23094231
  PAW double counting   =      3730.90255962    -3740.42112035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371871
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time    8.6030: real time    8.6249
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.6311: real time   66.8041
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9557: real time    0.9581
    --------------------------------------------
      LOOP:  cpu time   76.1981: real time   76.3954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1183798E-07  (-0.1357408E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069425
  -exchange      EXHF   =        88.52779716
  -V(xc)+E(xc)   XCENC  =       114.23094389
  PAW double counting   =      3730.90257361    -3740.42113441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371126
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131219 eV

  energy without entropy =      -94.63131219  energy(sigma->0) =      -94.63131219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time    8.6032: real time    8.6250
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.6657: real time   66.8376
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9574
    --------------------------------------------
      LOOP:  cpu time   76.2296: real time   76.4258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1604894E-07  (-0.1333773E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068808
  -exchange      EXHF   =        88.52779694
  -V(xc)+E(xc)   XCENC  =       114.23094293
  PAW double counting   =      3730.90256716    -3740.42112792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371632
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131221 eV

  energy without entropy =      -94.63131221  energy(sigma->0) =      -94.63131221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time    8.6024: real time    8.6240
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.5753: real time   66.7470
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9572: real time    0.9597
    --------------------------------------------
      LOOP:  cpu time   76.1417: real time   76.3374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3071273E-07  (-0.1024000E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19066818
  -exchange      EXHF   =        88.52779640
  -V(xc)+E(xc)   XCENC  =       114.23093067
  PAW double counting   =      3730.90254072    -3740.42110142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372345
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131218 eV

  energy without entropy =      -94.63131218  energy(sigma->0) =      -94.63131218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time    8.6022: real time    8.6236
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.7548: real time   66.9272
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9549: real time    0.9573
    --------------------------------------------
      LOOP:  cpu time   76.3174: real time   76.5137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2662773E-07  (-0.1008052E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069725
  -exchange      EXHF   =        88.52779728
  -V(xc)+E(xc)   XCENC  =       114.23095425
  PAW double counting   =      3730.90257959    -3740.42114035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371880
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time    8.6066: real time    8.6282
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   66.9758: real time   67.1484
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9525: real time    0.9551
    --------------------------------------------
      LOOP:  cpu time   76.5412: real time   76.7379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4913682E-07  (-0.1131919E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067043
  -exchange      EXHF   =        88.52779641
  -V(xc)+E(xc)   XCENC  =       114.23094008
  PAW double counting   =      3730.90253732    -3740.42109804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59373057
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131215 eV

  energy without entropy =      -94.63131215  energy(sigma->0) =      -94.63131215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time    8.6089: real time    8.6305
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.6613: real time   66.8337
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9531: real time    0.9560
    --------------------------------------------
      LOOP:  cpu time   76.2285: real time   76.4255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1859826E-07  (-0.1044765E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19065866
  -exchange      EXHF   =        88.52779609
  -V(xc)+E(xc)   XCENC  =       114.23092284
  PAW double counting   =      3730.90251934    -3740.42107998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59372484
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131213 eV

  energy without entropy =      -94.63131213  energy(sigma->0) =      -94.63131213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time    8.6067: real time    8.6281
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.6684: real time   66.8441
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9529: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   76.2381: real time   76.4377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9903306E-07  (-0.1102595E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19070672
  -exchange      EXHF   =        88.52779756
  -V(xc)+E(xc)   XCENC  =       114.23095691
  PAW double counting   =      3730.90259124    -3740.42115207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371224
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131223 eV

  energy without entropy =      -94.63131223  energy(sigma->0) =      -94.63131223
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time    8.6050: real time    8.6278
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   66.5608: real time   66.8219
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9919: real time    0.9944
    --------------------------------------------
      LOOP:  cpu time   76.1663: real time   76.4527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5088395E-07  (-0.1235070E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19067406
  -exchange      EXHF   =        88.52779656
  -V(xc)+E(xc)   XCENC  =       114.23093132
  PAW double counting   =      3730.90254065    -3740.42110138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371836
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131218 eV

  energy without entropy =      -94.63131218  energy(sigma->0) =      -94.63131218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time    8.6022: real time    8.6241
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.5726: real time   66.7471
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9585: real time    0.9610
    --------------------------------------------
      LOOP:  cpu time   76.1418: real time   76.3407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2457409E-07  (-0.1072069E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19069165
  -exchange      EXHF   =        88.52779711
  -V(xc)+E(xc)   XCENC  =       114.23094063
  PAW double counting   =      3730.90257017    -3740.42113098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371057
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131221 eV

  energy without entropy =      -94.63131221  energy(sigma->0) =      -94.63131221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 399)  ---------------------------------------


    POTLOK:  cpu time    8.6019: real time    8.6234
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.8374: real time   67.0109
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9520: real time    0.9543
    --------------------------------------------
      LOOP:  cpu time   76.3999: real time   76.5973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7993094E-08  (-0.1039687E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068658
  -exchange      EXHF   =        88.52779695
  -V(xc)+E(xc)   XCENC  =       114.23094241
  PAW double counting   =      3730.90256432    -3740.42112509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371729
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 400)  ---------------------------------------


    POTLOK:  cpu time    8.5951: real time    8.6169
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.7260: real time   66.8986
    CORREC:  cpu time    0.0001: real time    0.0001
    EDDIAG:  cpu time   64.6156: real time   64.7829
    CHARGE:  cpu time    0.9555: real time    0.9578
    --------------------------------------------
      LOOP:  cpu time  140.9026: real time  141.2666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6702976E-09  (-0.9695208E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2071247 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.39751909
  -Hartree energ DENC   =     -3576.19068491
  -exchange      EXHF   =        88.52779674
  -V(xc)+E(xc)   XCENC  =       114.23094238
  PAW double counting   =      3730.90256116    -3740.42112197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59371882
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63131220 eV

  energy without entropy =      -94.63131220  energy(sigma->0) =      -94.63131220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.0931


 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 -56.9842       2 -57.0064       3 -57.0041       4 -57.0014       5 -41.2723
       6 -41.2396       7 -41.2780       8 -41.2761       9 -69.8090      10 -69.8283
      11 -69.8253      12 -69.8231
 
 
 
 E-fermi : -10.1515     XC(G=0):  -0.1186     alpha+bet : -0.0564


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6360      2.00000
      2     -25.5968      2.00000
      3     -25.5824      2.00000
      4     -25.5599      2.00000
      5     -16.6781      2.00000
      6     -16.3885      2.00000
      7     -16.3624      2.00000
      8     -16.0156      2.00000
      9     -11.7212      2.00000
     10     -11.1300      2.00000
     11     -11.1239      2.00000
     12     -10.5685      2.00000
     13     -10.3843      2.00000
     14     -10.3843      2.00000
     15     -10.3114      2.00000
     16     -10.3113      2.00000
     17     -10.2984      2.00000
     18     -10.2984      2.00000
     19     -10.2227      2.00000
     20     -10.2227      2.00000
     21      -0.7564      0.00000
     22      -0.7563      0.00000
     23      -0.2601      0.00000
     24      -0.2600      0.00000
     25      -0.2405      0.00000
     26      -0.2400      0.00000
     27       0.1748      0.00000

 k-point     2 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.6352      2.00000
      2     -25.6016      2.00000
      3     -25.5755      2.00000
      4     -25.5628      2.00000
      5     -16.6065      2.00000
      6     -16.5810      2.00000
      7     -16.1429      2.00000
      8     -16.1151      2.00000
      9     -11.5447      2.00000
     10     -11.5379      2.00000
     11     -10.7332      2.00000
     12     -10.7269      2.00000
     13     -10.3683      2.00000
     14     -10.3683      2.00000
     15     -10.3539      2.00000
     16     -10.3539      2.00000
     17     -10.2535      2.00000
     18     -10.2534      2.00000
     19     -10.2411      2.00000
     20     -10.2411      2.00000
     21      -0.6255      0.00000
     22      -0.6254      0.00000
     23      -0.6053      0.00000
     24      -0.6051      0.00000
     25       0.1222      0.00000
     26       0.1308      0.00000
     27       0.1349      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
 10.120  13.456  -0.000  -0.002  -0.000   0.000   0.011  -0.000
 13.456  17.891  -0.000  -0.003  -0.000   0.000   0.014  -0.000
 -0.000  -0.000  -4.358   0.000  -0.000   8.541  -0.000   0.000
 -0.002  -0.003   0.000  -4.396   0.000  -0.000   8.601  -0.000
 -0.000  -0.000  -0.000   0.000  -4.358   0.000  -0.000   8.541
  0.000   0.000   8.541  -0.000   0.000 -18.871  -0.000  -0.000
  0.011   0.014  -0.000   8.601  -0.000  -0.000 -18.963   0.000
 -0.000  -0.000   0.000  -0.000   8.541  -0.000   0.000 -18.871
 total augmentation occupancy for first ion, spin component:           1
  8.572  -3.822  -0.000  -1.303   0.021  -0.000  -0.237   0.003
 -3.822   1.825   0.000   0.827  -0.013   0.000   0.143  -0.002
 -0.000   0.000   1.194  -0.000  -0.000   0.076  -0.000  -0.000
 -1.303   0.827  -0.000   2.426  -0.004  -0.000   0.248  -0.001
  0.021  -0.013  -0.000  -0.004   1.194  -0.000  -0.001   0.076
 -0.000   0.000   0.076  -0.000  -0.000   0.005  -0.000  -0.000
 -0.237   0.143  -0.000   0.248  -0.001  -0.000   0.029  -0.000
  0.003  -0.002  -0.000  -0.001   0.076  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.4434: real time    0.4446
    FORHF :  cpu time   53.1382: real time   53.2786
    FORNL :  cpu time    0.6088: real time    0.6104
    STRESS:  cpu time    4.1157: real time    4.1266
    FORCOR:  cpu time    8.7743: real time    8.7978
    OFIELD:  cpu time    0.0239: real time    0.0240

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

         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    0.0122: 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    -680.44712  -680.46697  3553.31137     0.00000     0.00000    -1.33200
  Hartree   140.36672   140.36079  3295.46317     0.00001     0.00000    -0.34632
  E(xc)    -128.78315  -128.78323  -121.88101    -0.00000    -0.00000    -0.00507
  Local      51.65232    51.67461 -7197.46859    -0.00001    -0.00000     1.49078
  n-local   -54.41767   -54.41758   -73.77752     0.00000    -0.00000     0.03334
  augment     2.18010     2.18019     1.85366    -0.00000     0.00000     0.00216
  Kinetic   701.10987   701.11338   583.61819    -0.00001    -0.00000     0.13923
  Fock      -32.24215   -32.24205   -40.59417    -0.00000    -0.00000     0.01065
  vdW        -0.00002    -0.00002    -0.45868    -0.00000    -0.00000    -0.00004
  -------------------------------------------------------------------------------------
  Total      -0.11357    -0.11335     0.53394     0.00000     0.00000    -0.00726
  in kB      -0.01194    -0.01192     0.05615     0.00000     0.00000    -0.00076
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :    15236.37
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000 16.929300571     0.000000000  0.000000000  0.059069186

  length of vectors
    30.000000000 30.000000000 16.929300571     0.033333333  0.033333333  0.059069186


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.223E+01 0.108E-05 -.145E+03   -.227E+01 0.483E-17 0.153E+03   0.897E-01 0.165E-22 -.624E+01
   -.253E-01 -.101E-05 -.143E+03   0.269E-01 -.247E-17 0.150E+03   -.160E-02 -.794E-22 -.641E+01
   -.611E-02 -.175E-05 -.143E+03   0.613E-02 -.124E-17 0.150E+03   -.134E-04 -.808E-27 -.640E+01
   -.268E-01 0.127E-05 -.143E+03   0.271E-01 0.289E-18 0.150E+03   -.293E-03 0.993E-23 -.641E+01
   -.156E-01 0.470E-06 -.348E+02   0.162E-01 -.475E-18 0.412E+02   -.200E-03 0.124E-23 -.619E+01
   -.369E+00 0.209E-06 -.346E+02   0.391E+00 -.741E-18 0.408E+02   -.546E-01 -.827E-24 -.611E+01
   -.362E-02 -.363E-06 -.348E+02   0.354E-02 -.620E-18 0.412E+02   -.423E-04 0.165E-23 -.619E+01
   -.169E-02 -.391E-06 -.348E+02   0.170E-02 -.833E-18 0.412E+02   -.343E-05 0.124E-23 -.619E+01
   -.132E+01 -.615E-06 0.154E+03   0.169E+01 -.758E-18 -.193E+03   -.354E+00 0.662E-23 0.362E+02
   -.856E-01 -.222E-05 0.152E+03   0.854E-01 0.410E-17 -.192E+03   0.218E-02 0.529E-22 0.362E+02
   -.858E-02 0.180E-06 0.152E+03   0.862E-02 0.561E-18 -.192E+03   -.412E-04 -.529E-22 0.362E+02
   -.171E-01 -.259E-06 0.152E+03   0.172E-01 0.242E-17 -.192E+03   -.121E-03 0.000E+00 0.362E+02
 -----------------------------------------------------------------------------------------------
   0.345E+00 -.341E-05 -.104E+03   0.545E-15 0.506E-17 0.114E-12   -.319E+00 -.430E-22 0.945E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     29.99129      0.00000      4.22572         0.054618      0.000000      0.819197
      0.00000      0.00000      8.46296        -0.000062     -0.000000     -0.004825
      0.00000      0.00000     12.69528        -0.000001     -0.000000     -0.003166
      0.00000      0.00000     16.92761        -0.000062      0.000000     -0.004847
      0.00000      0.00000      1.07976         0.000369      0.000000      0.003676
      0.00000      0.00000      5.31208        -0.034622      0.000000     -0.170609
      0.00000      0.00000      9.54441        -0.000129     -0.000000      0.000473
      0.00000      0.00000     13.77673         0.000003      0.000000      0.000475
      0.00000      0.00000      3.08417        -0.022221     -0.000000     -0.643150
      0.00000      0.00000      7.31649         0.002158      0.000000     -0.001888
      0.00000      0.00000     11.54882        -0.000013      0.000000      0.002644
      0.00000      0.00000     15.78114        -0.000037      0.000000      0.002020
 -----------------------------------------------------------------------------------
    total drift:                                0.000069     -0.000003     -0.000428


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -94.94286772 eV

  energy  without entropy=      -94.94286772  energy(sigma->0) =      -94.94286772
  enthalpy is  TOTEN    =       -94.93335793 eV   P V=        0.00950979



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


    POTLOK:  cpu time    8.6507: real time    8.6734


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


     LOOP+:  cpu time30678.5522: real time30783.5047
    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):    30745.180
                            User time (sec):    28946.134
                          System time (sec):     1799.045
                         Elapsed time (sec):    30850.520
  
                   Maximum memory used (kb):     1271392.
                   Average memory used (kb):           0.
  
                          Minor page faults:     12380567
                          Major page faults:            0
                 Voluntary context switches:          427
